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# to native line endings on checkout.
*.c text
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work/*
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List of Contributors
====================
Original Author
---------------
Matthias Muntwiler, <mailto:matthias.muntwiler@psi.ch>
Contributors
------------

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Introduction
============
PMSCO stands for PEARL multiple-scattering cluster calculations and structural optimization.
It is a collection of computer programs to calculate photoelectron diffraction patterns,
and to optimize structural models based on measured data.
The actual scattering calculation is done by code developed by other parties.
PMSCO wraps around that program and facilitates parameter handling, cluster building, structural optimization and parallel processing.
In the current version, the [EDAC](http://garciadeabajos-group.icfo.es/widgets/edac/) code
developed by F. J. García de Abajo, M. A. Van Hove, and C. S. Fadley (1999) is used for scattering calculations.
Other code can be integrated as well.
Highlights
----------
- angle or energy scanned XPD.
- various scanning modes including energy, polar angle, azimuthal angle, analyser angle.
- averaging over multiple symmetries (domains or emitters).
- global optimization of multiple scans.
- structural optimization algorithms: particle swarm optimization, grid search, gradient search.
- calculation of the modulation function.
- calculation of the weighted R-factor.
- automatic parallel processing using OpenMPI.
Installation
============
PMSCO is written in Python 2.7.
The code will run in any recent Linux environment on a workstation or in a virtual machine.
Scientific Linux, CentOS7, [Ubuntu](https://www.ubuntu.com/)
and [Lubuntu](http://lubuntu.net/) (recommended for virtual machine) have been tested.
For optimization jobs, a cluster with 20-50 available processor cores is recommended.
The code requires about 2 GB of RAM per process.
Detailed installation instructions and dependencies can be found in the documentation
(docs/src/installation.dox).
A [Doxygen](http://www.stack.nl/~dimitri/doxygen/index.html) compiler with Doxypy is required to generate the documentation in HTML or LaTeX format.
The public distribution of PMSCO does not contain the [EDAC](http://garciadeabajos-group.icfo.es/widgets/edac/) code.
Please obtain the EDAC source code from the original author, copy it to the pmsco/edac directory, and apply the edac_all.patch patch.
License
=======
The source code of PMSCO is licensed under the [Apache License, Version 2.0](http://www.apache.org/licenses/LICENSE-2.0).
Please read and respect the license agreement.
Please share your extensions of the code with the original author.
The gitlab facility can be used to create forks and to submit pull requests.
Attribution notices for your contributions shall be added to the NOTICE.md file.
Author
------
Matthias Muntwiler, <mailto:matthias.muntwiler@psi.ch>
Copyright
---------
Copyright 2015-2017 by [Paul Scherrer Institut](http://www.psi.ch)
Release Notes
=============

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#!/bin/bash
#
# Slurm script template for PMSCO calculations on the Ra cluster
# based on run_mpi_HPL_nodes-2.sl by V. Markushin 2016-03-01
#
# Use:
# - enter the appropriate parameters and save as a new file.
# - call the sbatch command to pass the job script.
# request a specific number of nodes and tasks.
# example:
# sbatch --nodes=2 --ntasks-per-node=24 --time=02:00:00 run_pmsco.sl
#
# PMSCO arguments
# copy this template to a new file, and set the arguments
#
# PMSCO_WORK_DIR
# path to be used as working directory.
# contains the script derived from this template.
# receives output and temporary files.
#
# PMSCO_PROJECT_FILE
# python module that declares the project and starts the calculation.
# must include the file path relative to $PMSCO_WORK_DIR.
#
# PMSCO_SOURCE_DIR
# path to the pmsco source directory
# (the directory which contains the bin, lib, pmsco sub-directories)
#
# PMSCO_SCAN_FILES
# list of scan files.
#
# PMSCO_OUT
# name of output file. should not include a path.
#
# all paths are relative to $PMSCO_WORK_DIR or (better) absolute.
#
#
# Further arguments
#
# PMSCO_JOBNAME (required)
# the job name is the base name for output files.
#
# PMSCO_WALLTIME_HR (integer, required)
# wall time limit in hours. must be integer, minimum 1.
# this value is passed to PMSCO.
# it should specify the same amount of wall time as requested from the scheduler.
#
# PMSCO_MODE (optional)
# calculation mode: single, swarm, grid, gradient
#
# PMSCO_CODE (optional)
# calculation code: edac, msc, test
#
# PMSCO_LOGLEVEL (optional)
# request log level: DEBUG, INFO, WARNING, ERROR
# create a log file based on the job name.
#
# PMSCO_PROJECT_ARGS (optional)
# extra arguments that are parsed by the project module.
#
#SBATCH --job-name="_PMSCO_JOBNAME"
#SBATCH --output="_PMSCO_JOBNAME.o.%j"
#SBATCH --error="_PMSCO_JOBNAME.e.%j"
PMSCO_WORK_DIR="_PMSCO_WORK_DIR"
PMSCO_JOBNAME="_PMSCO_JOBNAME"
PMSCO_WALLTIME_HR=_PMSCO_WALLTIME_HR
PMSCO_PROJECT_FILE="_PMSCO_PROJECT_FILE"
PMSCO_MODE="_PMSCO_MODE"
PMSCO_CODE="_PMSCO_CODE"
PMSCO_SOURCE_DIR="_PMSCO_SOURCE_DIR"
PMSCO_SCAN_FILES="_PMSCO_SCAN_FILES"
PMSCO_OUT="_PMSCO_JOBNAME"
PMSCO_LOGLEVEL="_PMSCO_LOGLEVEL"
PMSCO_PROJECT_ARGS="_PMSCO_PROJECT_ARGS"
module load psi-python27/2.4.1
module load gcc/4.8.5
module load openmpi/1.10.2
source activate pmsco
echo '================================================================================'
echo "=== Running $0 at the following time and place:"
date
/bin/hostname
cd $PMSCO_WORK_DIR
pwd
ls -lA
#the intel compiler is currently not compatible with mpi4py. -mm 170131
#echo
#echo '================================================================================'
#echo "=== Setting the environment to use Intel Cluster Studio XE 2016 Update 2 intel/16.2:"
#cmd="source /opt/psi/Programming/intel/16.2/bin/compilervars.sh intel64"
#echo $cmd
#$cmd
echo
echo '================================================================================'
echo "=== The environment is set as following:"
env
echo
echo '================================================================================'
echo "BEGIN test"
echo "=== Intel native mpirun will get the number of nodes and the machinefile from Slurm"
which mpirun
cmd="mpirun /bin/hostname"
echo $cmd
$cmd
echo "END test"
echo
echo '================================================================================'
echo "BEGIN mpirun pmsco"
echo "Intel native mpirun will get the number of nodes and the machinefile from Slurm"
echo
echo "code revision"
cd "$PMSCO_SOURCE_DIR"
git log --pretty=tformat:'%h %ai %d' -1
python -m compileall pmsco
python -m compileall projects
cd "$PMSCO_WORK_DIR"
echo
PMSCO_CMD="python $PMSCO_PROJECT_FILE"
PMSCO_ARGS="$PMSCO_PROJECT_ARGS"
if [ -n "$PMSCO_SCAN_FILES" ]; then
PMSCO_ARGS="-s $PMSCO_SCAN_FILES $PMSCO_ARGS"
fi
if [ -n "$PMSCO_CODE" ]; then
PMSCO_ARGS="-c $PMSCO_CODE $PMSCO_ARGS"
fi
if [ -n "$PMSCO_MODE" ]; then
PMSCO_ARGS="-m $PMSCO_MODE $PMSCO_ARGS"
fi
if [ -n "$PMSCO_OUT" ]; then
PMSCO_ARGS="-o $PMSCO_OUT $PMSCO_ARGS"
fi
if [ "$PMSCO_WALLTIME_HR" -ge 1 ]; then
PMSCO_ARGS="-t $PMSCO_WALLTIME_HR $PMSCO_ARGS"
fi
if [ -n "$PMSCO_LOGLEVEL" ]; then
PMSCO_ARGS="--log-level $PMSCO_LOGLEVEL --log-file $PMSCO_JOBNAME.log $PMSCO_ARGS"
fi
which mpirun
ls -l "$PMSCO_SOURCE_DIR"
ls -l "$PMSCO_PROJECT_FILE"
# Do no use the OpenMPI specific options, like "-x LD_LIBRARY_PATH", with the Intel mpirun.
cmd="mpirun $PMSCO_CMD $PMSCO_ARGS"
echo $cmd
$cmd
echo "END mpirun pmsco"
echo '================================================================================'
date
ls -lAtr
echo '================================================================================'
exit 0

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#!/bin/bash
#
# SGE script template for MSC calculations
#
# This script uses the tight integration of openmpi-1.4.5-gcc-4.6.3 in SGE
# using the parallel environment (PE) "orte".
# This script must be used only with qsub command - do NOT run it as a stand-alone
# shell script because it will start all processes on the local node.
#
# PhD arguments
# copy this template to a new file, and set the arguments
#
# PHD_WORK_DIR
# path to be used as working directory.
# contains the SGE script derived from this template.
# receives output and temporary files.
#
# PHD_PROJECT_FILE
# python module that declares the project and starts the calculation.
# must include the file path relative to $PHD_WORK_DIR.
#
# PHD_SOURCE_DIR
# path to the pmsco source directory
# (the directory which contains the bin, lib, pmsco sub-directories)
#
# PHD_SCAN_FILES
# list of scan files.
#
# PHD_OUT
# name of output file. should not include a path.
#
# all paths are relative to $PHD_WORK_DIR or (better) absolute.
#
#
# Further arguments
#
# PHD_JOBNAME (required)
# the job name is the base name for output files.
#
# PHD_NODES (required)
# number of computing nodes (processes) to allocate for the job.
#
# PHD_WALLTIME_HR (required)
# wall time limit (hours)
#
# PHD_WALLTIME_MIN (required)
# wall time limit (minutes)
#
# PHD_MODE (optional)
# calculation mode: single, swarm, grid, gradient
#
# PHD_CODE (optional)
# calculation code: edac, msc, test
#
# PHD_LOGLEVEL (optional)
# request log level: DEBUG, INFO, WARNING, ERROR
# create a log file based on the job name.
#
# PHD_PROJECT_ARGS (optional)
# extra arguments that are parsed by the project module.
#
PHD_WORK_DIR="_PHD_WORK_DIR"
PHD_JOBNAME="_PHD_JOBNAME"
PHD_NODES=_PHD_NODES
PHD_WALLTIME_HR=_PHD_WALLTIME_HR
PHD_WALLTIME_MIN=_PHD_WALLTIME_MIN
PHD_PROJECT_FILE="_PHD_PROJECT_FILE"
PHD_MODE="_PHD_MODE"
PHD_CODE="_PHD_CODE"
PHD_SOURCE_DIR="_PHD_SOURCE_DIR"
PHD_SCAN_FILES="_PHD_SCAN_FILES"
PHD_OUT="_PHD_JOBNAME"
PHD_LOGLEVEL="_PHD_LOGLEVEL"
PHD_PROJECT_ARGS="_PHD_PROJECT_ARGS"
# Define your job name, parallel environment with the number of slots, and run time:
#$ -cwd
#$ -N _PHD_JOBNAME.job
#$ -pe orte _PHD_NODES
#$ -l ram=2G
#$ -l s_rt=_PHD_WALLTIME_HR:_PHD_WALLTIME_MIN:00
#$ -l h_rt=_PHD_WALLTIME_HR:_PHD_WALLTIME_MIN:30
#$ -V
###################################################
# Fix the SGE environment-handling bug (bash):
source /usr/share/Modules/init/sh
export -n -f module
# Load the environment modules for this job (the order may be important):
module load python/python-2.7.5
module load gcc/gcc-4.6.3
module load mpi/openmpi-1.4.5-gcc-4.6.3
module load blas/blas-20110419-gcc-4.6.3
module load lapack/lapack-3.4.2-gcc-4.6.3
export LD_LIBRARY_PATH=$PHD_SOURCE_DIR/lib/:$LD_LIBRARY_PATH
###################################################
# Set the environment variables:
MPIEXEC=$OPENMPI/bin/mpiexec
# OPENMPI is set by the mpi/openmpi-* module.
export OMP_NUM_THREADS=1
export OMPI_MCA_btl='openib,sm,self'
# export OMPI_MCA_orte_process_binding=core
##############
# BEGIN DEBUG
# Print the SGE environment on master host:
echo "================================================================"
echo "=== SGE job JOB_NAME=$JOB_NAME JOB_ID=$JOB_ID"
echo "================================================================"
echo DATE=`date`
echo HOSTNAME=`hostname`
echo PWD=`pwd`
echo "NSLOTS=$NSLOTS"
echo "PE_HOSTFILE=$PE_HOSTFILE"
cat $PE_HOSTFILE
echo "================================================================"
echo "Running environment:"
env
echo "================================================================"
echo "Loaded environment modules:"
module list 2>&1
echo
# END DEBUG
##############
##############
# Setup
cd "$PHD_SOURCE_DIR"
python -m compileall .
cd "$PHD_WORK_DIR"
ulimit -c 0
###################################################
# The command to run with mpiexec:
CMD="python $PHD_PROJECT_FILE"
ARGS="$PHD_PROJECT_ARGS"
if [ -n "$PHD_SCAN_FILES" ]; then
ARGS="-s $PHD_SCAN_FILES -- $ARGS"
fi
if [ -n "$PHD_CODE" ]; then
ARGS="-c $PHD_CODE $ARGS"
fi
if [ -n "$PHD_MODE" ]; then
ARGS="-m $PHD_MODE $ARGS"
fi
if [ -n "$PHD_OUT" ]; then
ARGS="-o $PHD_OUT $ARGS"
fi
if [ "$PHD_WALLTIME_HR" -ge 1 ]
then
ARGS="-t $PHD_WALLTIME_HR $ARGS"
else
ARGS="-t 0.5 $ARGS"
fi
if [ -n "$PHD_LOGLEVEL" ]; then
ARGS="--log-level $PHD_LOGLEVEL --log-file $PHD_JOBNAME.log $ARGS"
fi
# The MPI command to run:
MPICMD="$MPIEXEC --prefix $OPENMPI -x PATH -x LD_LIBRARY_PATH -x OMP_NUM_THREADS -x OMPI_MCA_btl -np $NSLOTS $CMD $ARGS"
echo "Command to run:"
echo "$MPICMD"
echo
exec $MPICMD
exit 0

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#!/bin/sh
#
# submission script for PMSCO calculations on the Ra cluster
if [ $# -lt 1 ]; then
echo "Usage: $0 [NOSUB] JOBNAME NODES TASKS_PER_NODE WALLTIME:HOURS PROJECT MODE [ARGS [ARGS [...]]]"
echo ""
echo " NOSUB (optional): do not submit the script to the queue. default: submit."
echo " JOBNAME (text): name of job. use only alphanumeric characters, no spaces."
echo " NODES (integer): number of computing nodes. (1 node = 24 or 32 processors)."
echo " do not specify more than 2."
echo " TASKS_PER_NODE (integer): 1...24, or 32."
echo " 24 or 32 for full-node allocation."
echo " 1...23 for shared node allocation."
echo " WALLTIME:HOURS (integer): requested wall time."
echo " 1...24 for day partition"
echo " 24...192 for week partition"
echo " 1...192 for shared partition"
echo " PROJECT: python module (file path) that declares the project and starts the calculation."
echo " MODE: PMSCO calculation mode (single|swarm|gradient|grid)."
echo " ARGS (optional): any number of further PMSCO or project arguments (except mode and time)."
echo ""
echo "the job script complete with the program code and input/output data is generated in ~/jobs/\$JOBNAME"
exit 1
fi
# location of the pmsco package is derived from the path of this script
SCRIPTDIR="$(dirname $(readlink -f $0))"
SOURCEDIR="$SCRIPTDIR/.."
PMSCO_SOURCE_DIR="$SOURCEDIR"
# read arguments
if [ "$1" == "NOSUB" ]; then
NOSUB="true"
shift
else
NOSUB="false"
fi
PMSCO_JOBNAME=$1
shift
PMSCO_NODES=$1
PMSCO_TASKS_PER_NODE=$2
PMSCO_TASKS=$(expr $PMSCO_NODES \* $PMSCO_TASKS_PER_NODE)
shift 2
PMSCO_WALLTIME_HR=$1
PMSCO_WALLTIME_MIN=$(expr $PMSCO_WALLTIME_HR \* 60)
shift
# select partition
if [ $PMSCO_WALLTIME_HR -ge 25 ]; then
PMSCO_PARTITION="week"
else
PMSCO_PARTITION="day"
fi
if [ $PMSCO_TASKS_PER_NODE -lt 24 ]; then
PMSCO_PARTITION="shared"
fi
PMSCO_PROJECT_FILE="$(readlink -f $1)"
shift
PMSCO_MODE="$1"
shift
PMSCO_PROJECT_ARGS="$*"
# use defaults, override explicitly in PMSCO_PROJECT_ARGS if necessary
PMSCO_SCAN_FILES=""
PMSCO_LOGLEVEL=""
PMSCO_CODE=""
# set up working directory
cd ~
if [ ! -d "jobs" ]; then
mkdir jobs
fi
cd jobs
if [ ! -d "$PMSCO_JOBNAME" ]; then
mkdir "$PMSCO_JOBNAME"
fi
cd "$PMSCO_JOBNAME"
WORKDIR="$(pwd)"
PMSCO_WORK_DIR="$WORKDIR"
# provide revision information, requires git repository
cd "$SOURCEDIR"
PMSCO_REV=$(git log --pretty=format:"Data revision %h, %ai" -1)
if [ $? -ne 0 ]; then
PMSCO_REV="Data revision unknown, "$(date +"%F %T %z")
fi
cd "$WORKDIR"
echo "$PMSCO_REV" > revision.txt
# generate job script from template
sed -e "s:_PMSCO_WORK_DIR:$PMSCO_WORK_DIR:g" \
-e "s:_PMSCO_JOBNAME:$PMSCO_JOBNAME:g" \
-e "s:_PMSCO_NODES:$PMSCO_NODES:g" \
-e "s:_PMSCO_WALLTIME_HR:$PMSCO_WALLTIME_HR:g" \
-e "s:_PMSCO_PROJECT_FILE:$PMSCO_PROJECT_FILE:g" \
-e "s:_PMSCO_PROJECT_ARGS:$PMSCO_PROJECT_ARGS:g" \
-e "s:_PMSCO_CODE:$PMSCO_CODE:g" \
-e "s:_PMSCO_MODE:$PMSCO_MODE:g" \
-e "s:_PMSCO_SOURCE_DIR:$PMSCO_SOURCE_DIR:g" \
-e "s:_PMSCO_SCAN_FILES:$PMSCO_SCAN_FILES:g" \
-e "s:_PMSCO_LOGLEVEL:$PMSCO_LOGLEVEL:g" \
"$SCRIPTDIR/pmsco.ra.template" > $PMSCO_JOBNAME.job
chmod u+x "$PMSCO_JOBNAME.job"
# request nodes and tasks
#
# The option --ntasks-per-node is meant to be used with the --nodes option.
# (For the --ntasks option, the default is one task per node, use the --cpus-per-task option to change this default.)
#
# sbatch options
# --cores-per-socket=16
# 32 cores per node
# --partition=[shared|day|week]
# --time=8-00:00:00
# override default time limit (2 days in long queue)
# time formats: "minutes", "minutes:seconds", "hours:minutes:seconds", "days-hours", "days-hours:minutes", "days-hours:minutes:seconds"
# --mail-type=ALL
# --test-only
# check script but do not submit
#
SLURM_ARGS="--nodes=$PMSCO_NODES --ntasks-per-node=$PMSCO_TASKS_PER_NODE"
if [ $PMSCO_TASKS_PER_NODE -gt 24 ]; then
SLURM_ARGS="--cores-per-socket=16 $SLURM_ARGS"
fi
SLURM_ARGS="--partition=$PMSCO_PARTITION $SLURM_ARGS"
SLURM_ARGS="--time=$PMSCO_WALLTIME_HR:00:00 $SLURM_ARGS"
CMD="sbatch $SLURM_ARGS $PMSCO_JOBNAME.job"
echo $CMD
if [ "$NOSUB" != "true" ]; then
$CMD
fi
exit 0

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#!/bin/sh
#
# submission script for PMSCO calculations on Merlin cluster
#
if [ $# -lt 1 ]; then
echo "Usage: $0 [NOSUB] JOBNAME NODES WALLTIME:HOURS PROJECT MODE [LOG_LEVEL]"
echo ""
echo " NOSUB (optional): do not submit the script to the queue. default: submit."
echo " WALLTIME:HOURS (integer): sets the wall time limits."
echo " soft limit = HOURS:00:00"
echo " hard limit = HOURS:00:30"
echo " for short.q: HOURS = 0 (-> MINUTES=30)"
echo " for all.q: HOURS <= 24"
echo " for long.q: HOURS <= 96"
echo " PROJECT: python module (file path) that declares the project and starts the calculation."
echo " MODE: PMSCO calculation mode (single|swarm|gradient|grid)."
echo " LOG_LEVEL (optional): one of DEBUG, INFO, WARNING, ERROR if log files should be produced."
echo ""
echo "the job script complete with the program code and input/output data is generated in ~/jobs/\$JOBNAME"
exit 1
fi
# location of the pmsco package is derived from the path of this script
SCRIPTDIR="$(dirname $(readlink -f $0))"
SOURCEDIR="$SCRIPTDIR/.."
PHD_SOURCE_DIR="$SOURCEDIR"
PHD_CODE="edac"
# read arguments
if [ "$1" == "NOSUB" ]; then
NOSUB="true"
shift
else
NOSUB="false"
fi
PHD_JOBNAME=$1
shift
PHD_NODES=$1
shift
PHD_WALLTIME_HR=$1
PHD_WALLTIME_MIN=0
shift
PHD_PROJECT_FILE="$(readlink -f $1)"
PHD_PROJECT_ARGS=""
shift
PHD_MODE="$1"
shift
PHD_LOGLEVEL=""
if [ "$1" == "DEBUG" ] || [ "$1" == "INFO" ] || [ "$1" == "WARNING" ] || [ "$1" == "ERROR" ]; then
PHD_LOGLEVEL="$1"
shift
fi
# ignore remaining arguments
PHD_SCAN_FILES=""
# select allowed queues
QUEUE=short.q,all.q,long.q
# for short queue (limit 30 minutes)
if [ "$PHD_WALLTIME_HR" -lt 1 ]; then
PHD_WALLTIME_HR=0
PHD_WALLTIME_MIN=30
fi
# set up working directory
cd ~
if [ ! -d "jobs" ]; then
mkdir jobs
fi
cd jobs
if [ ! -d "$PHD_JOBNAME" ]; then
mkdir "$PHD_JOBNAME"
fi
cd "$PHD_JOBNAME"
WORKDIR="$(pwd)"
PHD_WORK_DIR="$WORKDIR"
# provide revision information, requires git repository
cd "$SOURCEDIR"
PHD_REV=$(git log --pretty=format:"Data revision %h, %ad" --date=iso -1)
if [ $? -ne 0 ]; then
PHD_REV="Data revision unknown, "$(date +"%F %T %z")
fi
cd "$WORKDIR"
echo "$PHD_REV" > revision.txt
# generate job script from template
sed -e "s:_PHD_WORK_DIR:$PHD_WORK_DIR:g" \
-e "s:_PHD_JOBNAME:$PHD_JOBNAME:g" \
-e "s:_PHD_NODES:$PHD_NODES:g" \
-e "s:_PHD_WALLTIME_HR:$PHD_WALLTIME_HR:g" \
-e "s:_PHD_WALLTIME_MIN:$PHD_WALLTIME_MIN:g" \
-e "s:_PHD_PROJECT_FILE:$PHD_PROJECT_FILE:g" \
-e "s:_PHD_PROJECT_ARGS:$PHD_PROJECT_ARGS:g" \
-e "s:_PHD_CODE:$PHD_CODE:g" \
-e "s:_PHD_MODE:$PHD_MODE:g" \
-e "s:_PHD_SOURCE_DIR:$PHD_SOURCE_DIR:g" \
-e "s:_PHD_SCAN_FILES:$PHD_SCAN_FILES:g" \
-e "s:_PHD_LOGLEVEL:$PHD_LOGLEVEL:g" \
"$SCRIPTDIR/pmsco.sge.template" > $PHD_JOBNAME.job
chmod u+x "$PHD_JOBNAME.job"
if [ "$NOSUB" != "true" ]; then
# suppress bash error [stackoverflow.com/questions/10496758]
unset module
# submit the job script
# EMAIL must be defined in the environment
if [ -n "$EMAIL" ]; then
qsub -q $QUEUE -m ae -M $EMAIL $PHD_JOBNAME.job
else
qsub -q $QUEUE $PHD_JOBNAME.job
fi
fi
exit 0

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doxygen*.db
html/*
latex/*

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SHELL=/bin/sh
# makefile for PMSCO documentation
#
.SUFFIXES:
.SUFFIXES: .c .cpp .cxx .exe .f .h .i .o .py .pyf .so .html
.PHONY: all docs clean
DOX=doxygen
DOXOPTS=
LATEX_DIR=latex
all: docs
docs: doxygen pdf
doxygen:
$(DOX) $(DOXOPTS) config.dox
pdf: doxygen
-$(MAKE) -C $(LATEX_DIR)
clean:
-rm -rf latex/*
-rm -rf html/*

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to compile the source code documentation, you need the following packages (naming according to Debian):
doxygen
doxygen-gui (optional)
doxypy
graphviz
latex (optional)

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/*! @page pag_command Command Line
\section sec_command Command Line
This section describes the command line arguments for a direct call of PMSCO from the shell.
For batch job submission to Slurm see @ref sec_slurm.
Since PMSCO is started indirectly by a call of the specific project module,
the syntax of the command line arguments is defined by the project module.
However, to reduce the amount of custom code and documentation and to avoid confusion
it is recommended to adhere to the standard syntax described below.
The basic command line is as follows:
@code{.sh}
[mpiexec -np NPROCESSES] python path-to-project.py [common args] [project args]
@endcode
Include the first portion between square brackets if you want to run parallel processes.
Specify the number of processes as the @c -np option.
@c path-to-project.py should be the path and name to your project module.
Common args and project args are described below.
\subsection sec_common_args Common Arguments
All common arguments are optional and default to more or less reasonable values if omitted.
They can be added to the command line in arbitrary order.
The following table is ordered by importance.
| Option | Values | Description |
| --- | --- | --- |
| -h , --help | | Display a command line summary and exit. |
| -m , --mode | single (default), grid, swarm | Operation mode. |
| -d, --data-dir | file system path | Directory path for experimental data files (if required by project). Default: current working directory. |
| -o, --output-file | file system path | Base path and/or name for intermediate and output files. Default: pmsco_data |
| -t, --time-limit | decimal number | Wall time limit in hours. The optimizers try to finish before the limit. Default: 24.0. |
| -k, --keep-files | list of file categories | Output file categories to keep after the calculation. Multiple values can be specified and must be separated by spaces. By default, cluster and model (simulated data) of a limited number of best models are kept. See @ref sec_file_categories below. |
| --log-level | DEBUG, INFO, WARNING (default), ERROR, CRITICAL | Minimum level of messages that should be added to the log. |
| --log-file | file system path | Name of the main log file. Under MPI, the rank of the process is inserted before the extension. Default: output-file + log, or pmsco.log. |
| --log-disable | | Disable logging. By default, logging is on. |
| --pop-size | integer | Population size (number of particles) in swarm optimization mode. The default value is the greater of 4 or two times the number of calculation processes. |
| -c, --code | edac (default) | Scattering code. At the moment, only edac is supported. |
\subsubsection sec_file_categories File Categories
The following category names can be used with the @c --keep-files option.
Multiple names can be specified and must be separated by spaces.
| Category | Description | Default Action |
| --- | --- | --- |
| input | raw input files for calculator, including cluster and phase files in custom format | delete |
| output | raw output files from calculator | delete |
| phase | phase files in portable format for report | delete |
| cluster | cluster files in portable XYZ format for report | keep |
| debug | debug files | delete |
| model | output files in ETPAI format: complete simulation (a_-1_-1_-1_-1) | keep |
| scan | output files in ETPAI format: scan (a_b_-1_-1_-1) | delete |
| symmetry | output files in ETPAI format: symmetry (a_b_c_-1_-1) | delete |
| emitter | output files in ETPAI format: emitter (a_b_c_d_-1) | delete |
| region | output files in ETPAI format: region (a_b_c_d_e) | delete |
| report| final report of results | keep |
| population | final state of particle population | keep |
| rfac | files related to models which give bad r-factors | delete |
\subsection sec_project_args Project Arguments
The following table lists a few recommended options that are handled by the project code.
Project options that are not listed here should use the long form to avoid conflicts in future versions.
| Option | Values | Description |
| --- | --- | --- |
| -s, --scans | project-dependent | Nick names of scans to use in calculation. The nick name selects the experimental data file and the initial state of the photoelectron. Multiple values can be specified and must be separated by spaces. |
\subsection sec_scanfile Experimental Scan Files
The recommended way of specifying experimental scan files is using nick names (dictionary keys) and the @c --scans option.
A dictionary in the module code defines the corresponding file name, chemical species of the emitter and initial state of the photoelectron.
The location of the files is selected using the common @c --data-dir option.
This way, the file names and photoelectron parameters are versioned with the code,
whereas command line arguments may easily get forgotten in the records.
\subsection sec_project_example Example Argument Handling
An example for handling the command line in a project module can be found in the twoatom.py demo project.
The following code snippet shows how the common and project arguments are separated and handled.
@code{.py}
def main():
# have the pmsco module parse the common arguments.
args, unknown_args = pmsco.pmsco.parse_cli()
# pass any arguments not handled by pmsco
# to the project-defined parse_project_args function.
# unknown_args can be passed to argparse.ArgumentParser.parse_args().
if unknown_args:
project_args = parse_project_args(unknown_args)
else:
project_args = None
# create the project object
project = create_project()
# apply the common arguments on the project
pmsco.pmsco.set_common_args(project, args)
# apply the specific arguments on the project
set_project_args(project, project_args)
# run the project
pmsco.pmsco.run_project(project)
@endcode
\section sec_slurm Slurm Job Submission
The command line of the Slurm job submission script for the Ra cluster at PSI is as follows.
This script is specific to the configuration of the Ra cluster but may be adapted to other Slurm-based queues.
@code{.sh}
qpmsco.sh [NOSUB] JOBNAME NODES TASKS_PER_NODE WALLTIME:HOURS PROJECT MODE [ARGS [ARGS [...]]]
@endcode
Here, the first few arguments are positional and their order must be strictly adhered to.
After the positional arguments, optional arguments of the PMSCO project command line can be added in arbitrary order.
If you execute the script without arguments, it displays a short summary.
The job script is written to @c ~/jobs/\$JOBNAME.
| Argument | Values | Description |
| --- | --- | --- |
| NOSUB (optional) | NOSUB or omitted | If NOSUB is present as the first argument, create the job script but do not submit it to the queue. Otherwise, submit the job script. |
| JOBNAME | text | Name of job. Use only alphanumeric characters, no spaces. |
| NODES | integer | Number of computing nodes. (1 node = 24 or 32 processors). Do not specify more than 2. |
| TASKS_PER_NODE | 1...24, or 32 | Number of processes per node. 24 or 32 for full-node allocation. 1...23 for shared node allocation. |
| WALLTIME:HOURS | integer | Requested wall time. 1...24 for day partition, 24...192 for week partition, 1...192 for shared partition. This value is also passed on to PMSCO as the @c --time-limit argument. |
| PROJECT | file system path | Python module (file path) that declares the project and starts the calculation. |
| MODE | single, swarm, grid | PMSCO operation mode. This value is passed on to PMSCO as the @c --mode argument. |
| ARGS (optional) | | Any further arguments are passed on verbatim to PMSCO. You don't need to specify the mode and time limit here. |
*/

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/*! @page pag_concepts Design Concepts
\section sec_tasks Tasks
In an optimization project, a number of optimizable, high-level parameters generated by the optimization algorithm
must be mapped to the input parameters and atomic coordinates before the calculation program is executed.
Possibly, the calculation program is executed multiple times for inequivalent domains, emitters or scan geometries.
After the calculation, the output is collected, compared to the experimental data, and the model is refined.
In PMSCO, the optimization is broken down into a set of _tasks_ and assigned to a stack of task _handlers_ according to the following figure.
Each invocation of the scattering program (EDAC) runs a specific task,
i.e. a calculation for a set of specific parameters, a fully-qualified cluster of atoms, and a specific angle and/or energy scan.
\dotfile tasks.dot "PMSCO task stack"
At the root, the _model handler_ proposes models that need to be calculated according to the operation mode specified at the command line.
A _model_ is the minimum set of variable parameters in the context of a custom project.
Other parameters that will not vary under optimization are set directly by the project code.
The model handler may generate models based on a fixed scheme, e.g. on a grid, or based on R-factors of previous results.
For each model, one task is passed to the task handling chain, starting with the scan handler.
The _scan handler_ generates sub-tasks for each experimental scan dataset.
This way, the model can be optimized for multiple experimental scans in the same run (see Sec. \ref sec_scanning).
The _symmetry handler_ generates sub-tasks based on the number of symmetries contained in the experimental data (see Sec. \ref sec_symmetry).
For instance, for a system that includes two inequivalent structural domains, two separate calculations have to be run for each model.
The symmetry handler is implemented on the project level and may be customized for a specific system.
The _emitter handler_ generates a sub-task for each inequivalent emitter atom
so that the tasks can be distributed to multiple processes (see Sec. \ref sec_emitters).
In a single-process environment, all emitters are calculated in one task.
The _region handler_ may split a scan region into several smaller chunks
so that the tasks can be distributed to multiple processes.
With EDAC, only energy scans can benefit from chunking
since it always calculates the full angular distribution.
This layer has to be enabled specifically in the project module.
It is disabled by default.
At the end of the stack, the tasks are fully specified and are passed to the calculation queue.
They are dispatched to the available processes of the MPI environment in which PMSCO was started,
which allows calculations to be run in parallel.
Only now that the model is broken down into multiple tasks,
the cluster and input files are generated, and the calculation program is started.
At the end of a calculation, the output is passed back through the task handler stack.
In this phase, each level gathers the datasets from the sub-tasks to the data requested by the parent task
and passes the result to the next higher level.
On the top level, the calculation is compared to the experimental data.
Depending on the operation mode, the model parameters are refined, and new tasks issued.
If the optimization is finished according to a set of defined criteria, PMSCO exits.
As an implentation detail, each task is given a unique _identifier_ consisting of five integer numbers
which correspond to the five levels model, scan, symmetry, emitter and region.
The identifier appears in the file names in the communication with the scattering program.
Normally, the data files are deleted after the calculation, and only a few top-level files are kept
(can be overridden at the command line or in the project code).
At the top level, only the model ID is set, the other ones are undefined (-1).
\section sec_symmetry Symmetry and Domain Averaging
A _symmetry_ under PMSCO is a discrete variant of a set of calculation parameters (including the atomic cluster)
that is derived from the same set of model parameters
and that contributes incoherently to the measured diffraction pattern.
A symmetry may be represented by a special symmetry parameter which is not subject to optimization.
For instance, a real sample may have additional rotational domains that are not present in the cluster,
increasing the symmetry from three-fold to six-fold.
Or, an adsorbate may be present in a number of different lateral configurations on the substrate.
In the first case, it may be sufficient to fold calculated data in the proper way to generate the same symmetry as in the measurement.
In the latter case, it may be necessary to execute a scattering calculation for each possible orientation or a representative number of possible orientations.
PMSCO provides the basic framework to spawn multiple calculations according to the number of symmetries (cf. \ref sec_tasks).
The actual data reduction from multiple symmetries to one measurement needs to be implemented on the project level.
This section explains the necessary steps.
1. Your project needs to populate the pmsco.project.Project.symmetries list.
For each symmetry, add a dictionary of symmetry parameters, e.g. <code>{'angle_azi': 15.0}</code>.
There must be at least one symmetry in a project, otherwise no calculation is executed.
2. The project may apply the symmetry of a task to the cluster and parameter file if necessary.
The pmsco.project.Project.create_cluster and pmsco.project.Project.create_params methods receive the index of the particular symmetry in addition to the model parameters.
3. The project combines the results of the calculations for the various symmetries into one dataset that can be compared to the measurement.
The default method implemented in pmsco.project.Project just adds up all calculations with equal weight.
If you need more control, you need to override the pmsco.project.Project.combine_symmetries method and implement your own algorithm.
\section sec_scanning Scanning
PMSCO with EDAC currently supports the following scan axes.
- kinetic energy E
- polar angle theta T
- azimuthal angle phi P
- analyser angle alpha A
The following combinations of these scan axes are allowed (see pmsco.data.SCANTYPES).
- E
- E-T
- E-A
- T-P (hemispherical or hologram scan)
@attention The T and A axes cannot be combined.
If a scan of one of them is specified, the other is assumed to be fixed at zero!
This assumption may change in the future,
so it is best to explicitly set the fixed angle to zero in the scan file.
@remark According to the measurement geometry at PEARL,
alpha scans are implemented in EDAC as theta scans at phi = 90 in fixed cluster mode.
The switch to fixed cluster mode is made by PMSCO internally,
no change of angles or other parameters is necessary in the scan or project files
besides filling the alpha instead of the theta column.
\section sec_emitters Emitter Configurations
Since emitters contribute incoherently to the diffraction pattern,
it should make no difference how the emitters are grouped and calculated.
EDAC allows to specify multiple emitters in one calculation.
However, running EDAC multiple times for a single-emitter configuration or simply summing up the results
gives the same final diffraction pattern with no significant difference of used CPU time.
It is, thus, easy to distribute the emitters over parallel processes in a multi-process environment.
PMSCO can handle this transparently with a minimal effort.
Within the same framework, PMSCO also supports that clusters are tailored to a specific emitter configuration.
Suppose that the unit cell contains a large number of inequivalent emitters.
If all emitters had to be included in a single calculation,
the cluster would grow very large and the calculation would take a long time
because it would include many long scattering paths
that effectively do not contribute intensity to the final result.
Using single-emitters, a cluster can be built locally around the emitter and kept to a reasonable size.
Even when using this feature, PMSCO does not require that each configuration contains only one emitter.
The term _emitter_ effectively means _emitter configuration_.
A configuration can include multiple emitters which will not be broken up further.
It is up to the project, what is included in a particular configuration.
To enable emitter handling,
1. override the count_emitters method of your cluster generator
and return the number of emitter configurations of a given model, scan and symmetry.
2. handle the emitter index in your create_cluster method.
3. (optionally) override the pmsco.project.Project.combine_emitters method
if the emitters should not be added with equal weights.
For implementation details see the respective method descriptions.
*/

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digraph G {
compound = true;
/*
subgraph cluster_project {
label = "project";
mode;
domain;
create_cluster;
create_params;
calc_modf;
calc_rfac;
comb_syms;
comb_scans;
}
*/
subgraph cluster_model {
label = "model handler";
rank = same;
model_creator [label="create model", group=creators];
model_handler [label="evaluate results", group=handlers];
model_handler -> model_creator [constraint=false, label="optimize"];
}
subgraph cluster_symmetry {
label = "symmetry handler";
rank = same;
sym_creator [label="expand models", group=creators];
sym_handler [label="combine symmetries", group=handlers];
}
subgraph cluster_scan {
label = "scan handler";
rank = same;
scan_creator [label="expand models", group=creators];
scan_handler [label="combine scans", group=handlers];
}
subgraph cluster_interface {
label = "calculator interface"
rank = same;
calc_creator [label="generate input", group=creators];
calc_handler [label="import output", group=handlers];
}
calculator [label="calculator (EDAC)", shape=box];
model_creator -> sym_creator [label="model", style=bold];
sym_creator -> scan_creator [label="models", style=bold];
scan_creator -> calc_creator [label="models", style=bold];
calc_creator -> calculator [label="clusters,\rparameters", style=bold];
calculator -> calc_handler [label="output files", style=bold];
calc_handler -> scan_handler [label="raw data files", style=bold];
scan_handler -> sym_handler [label="combined scans", style=bold];
sym_handler -> model_handler [label="combined symmetries", style=bold];
mode [shape=parallelogram];
mode -> model_creator [lhead="cluster_model"];
domain [shape=parallelogram];
domain -> model_creator;
//domain -> model_creator [lhead="cluster_model"];
create_cluster [shape=cds, label="cluster generator"];
create_cluster -> calc_creator [style=dashed];
create_params [shape=cds, label="input file generator"];
create_params -> calc_creator [style=dashed];
calc_modf [shape=cds, label="modulation function"];
calc_modf -> model_handler [style=dashed];
calc_rfac [shape=cds, label="R-factor function"];
calc_rfac -> model_handler [style=dashed];
comb_syms [shape=cds, label="symmetry combination rule"];
comb_syms -> sym_handler [style=dashed];
comb_scans [shape=cds, label="scan combination rule"];
comb_scans -> scan_handler [style=dashed];
}

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/*! @page pag_run Running PMSCO
\section sec_run Running PMSCO
To run PMSCO you need the PMSCO code and its dependencies (cf. @ref pag_install),
a code module that contains the project-specific code,
and one or several files containing the scan parameters and experimental data.
Please check the <code>projects</code> folder for examples of project modules.
For a detailed description of the command line, see @ref pag_command.
\subsection sec_run_single Single Process
Run PMSCO from the command prompt:
@code{.sh}
cd work-dir
python project-dir/project.py [pmsco-arguments] [project-arguments]
@endcode
where <code>work-dir</code> is the destination directory for output files,
<code>project.py</code> is the specific project module,
and <code>project-dir</code> is the directory where the project file is located.
PMSCO is run in one process which handles all calculations sequentially.
The command line arguments are usually divided into common arguments interpreted by the main pmsco code (pmsco.py),
and project-specific arguments interpreted by the project module.
However, it is ultimately up to the project module how the command line is interpreted.
Example command line for a single EDAC calculation of the two-atom project:
@code{.sh}
cd work/twoatom
python pmsco/projects/twoatom/twoatom.py -s ea -o twoatom-demo -m single
@endcode
The project file <code>twoatom.py</code> takes the lead of the project execution.
Usually, it contains only project-specific code and delegates common tasks to the main pmsco code.
In the command line above, the <code>-o twoatom-demo</code> and <code>-m single</code> arguments
are interpreted by the pmsco module.
<code>-o</code> sets the base name of output files,
and <code>-m</code> selects the operation mode to a single calculation.
The scan argument is interpreted by the project module.
It refers to a dictionary entry that declares the scan file, the emitting atomic species, and the initial state.
In this example, the project looks for the <code>twoatom_energy_alpha.etpai</code> scan file in the project directory,
and calculates the modulation function for a N 1s initial state.
The kinetic energy and emission angles are contained in the scan file.
\subsection sec_run_parallel Parallel Processes
PMSCO handles parallelization automatically and transparently.
To start PMSCO in a parallel environment in the login shell,
just prefix the command with <code>mpiexec -np N</code>,
where N is the number of processes.
One process will assume the role of the master, and the remaining will assume the role of slaves.
The slave processes will run the scattering calculations, while the master coordinates the tasks,
and optimizes the model parameters (depending on the operation mode).
For optimum performance, the number of processes should not exceed the number of available processors.
To start a two-hour optimization job with multiple processes on an quad-core workstation with hyperthreading:
@code{.sh}
cd work/my_project
mpiexec -np 8 project-dir/project.py -o my_job_0001 -t 2 -m swarm
@endcode
\subsection sec_run_hpc High-Performance Cluster
The script @c bin/qpmsco.ra.sh takes care of submitting a PMSCO job to the slurm queue of the Ra cluster at PSI.
The script can be adapted to other machines running the slurm resource manager.
The script generates a job script based on @c pmsco.ra.template,
substituting the necessary environment and parameters,
and submits it to the queue.
Execute @c bin/qpmsco.ra.sh without arguments to see a summary of the arguments.
To submit a job to the PSI clusters (see also the PEARL-Wiki page MscCalcRa),
the analog command to the previous section would be:
@code{.sh}
bin/qpmsco.ra.sh my_job_0001 1 8 2 projects/my_project/project.py swarm
@endcode
Be sure to consider the resource allocation policy of the cluster
before you decide on the number of processes.
Requesting less resources will prolong the run time but might increase the scheduling priority.
*/

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/*! @page pag_install Installation
\section sec_install Installation
\subsection sec_general General Remarks
The PMSCO code is maintained under git.
The central repository for PSI-internal projects is at https://git.psi.ch/pearl/pmsco,
the public repository at https://gitlab.psi.ch/pearl/pmsco.
For their own developments, users should clone the repository.
Changes to common code should be submitted via pull requests.
\subsection sec_requirements Requirements
The recommended IDE is [PyCharm (community edition)](https://www.jetbrains.com/pycharm).
The documentation in [Doxygen](http://www.stack.nl/~dimitri/doxygen/index.html) format is part of the source code.
The Doxygen compiler can generate separate documentation in HTML or LaTeX.
The MSC and EDAC codes compile with the GNU Fortran and C++ compilers on Linux.
Other compilers may work but have not been tested.
The code will run in any recent Linux environment on a workstation or in a virtual machine.
Scientific Linux, CentOS7, [Ubuntu](https://www.ubuntu.com/)
and [Lubuntu](http://lubuntu.net/) (recommended for virtual machine) have been tested.
For optimization jobs, a high-performance cluster with 20-50 available processor cores is recommended.
The code requires about 2 GB of RAM per process.
Please note that it may be important that the code remains compatible with earlier compiler and library versions.
Newer compilers or the latest versions of the libraries contain features that will break the compatibility.
The code can be used with newer versions as long they are backward compatible.
The code depends on the following libraries:
- GCC 4.8
- OpenMPI 1.10
- F2PY
- F2C
- SWIG
- Python 2.7 (incompatible with Python 3.0)
- Numpy 1.11 (incompatible with Numpy 1.13 and later)
- MPI4PY (from PyPI)
- BLAS
- LAPACK
- periodictable
Most of these requirements are available from the Linux distribution, or from PyPI (pip install), respectively.
If there are any issues with the packages installed by the distribution, try the ones from PyPI
(e.g. there is currently a bug in the Debian mpi4py package).
The F2C source code is contained in the repository for machines which don't have it installed.
On the PSI cluster machines, the environment must be set using the module system and conda (on Ra).
Details are explained in the PEARL Wiki.
\subsubsection sec_install_ubuntu Installation on Ubuntu 16.04
The following instructions install the necessary dependencies on Ubuntu (or Lubuntu 16.04):
@code{.sh}
sudo apt-get update
sudo apt-get install \
binutils \
build-essential \
doxygen \
doxypy \
f2c \
g++ \
gcc \
gfortran \
git \
graphviz \
ipython \
libopenmpi-dev \
make \
openmpi-bin \
openmpi-common \
python-all \
python-mock \
python-nose \
python-numpy \
python-pip \
python-scipy \
python2.7-dev \
swig
sudo pip install --system mpi4py periodictable
cd /usr/lib
sudo ln -s /usr/lib/libblas/libblas.so.3 libblas.so
@endcode
The following instructions install the PyCharm IDE and a few other useful utilities:
@code{.sh}
sudo sh -c 'echo "deb http://archive.getdeb.net/ubuntu xenial-getdeb apps" >> /etc/apt/sources.list.d/getdeb.list'
wget -q -O - http://archive.getdeb.net/getdeb-archive.key | sudo apt-key add -
sudo apt-get update
sudo apt-get install \
avogadro \
gitg \
meld \
openjdk-9-jdk \
pycharm
@endcode
To produce documentation in PDF format (not recommended on virtual machine), install LaTeX:
@code{.sh}
sudo apt-get install texlive-latex-recommended
@endcode
\subsection sec_compile Compilation
Make sure you have access to the PMSCO Git repository and set up your Git environment.
Depending on your setup, location and permissions, one of the following addresses may work.
Private key authentication is usually recommended except on shared computers.
| Repository | Access |
| --- | --- |
| `git@git.psi.ch:pearl/pmsco.git` | PSI intranet, SSH private key authentication |
| `https://git.psi.ch/pearl/pmsco.git` | PSI intranet, password prompt |
| `git@gitlab.psi.ch:pearl/pmsco.git` | Public repository, SSH private key authentication |
| `https://gitlab.psi.ch/pearl/pmsco.git` | Public repository, password prompt |
Clone the code repository using one of these repositiory addresses and switch to the desired branch:
@code{.sh}
cd ~
git clone git@git.psi.ch:pearl/pmsco.git pmsco
cd pmsco
git checkout master
git checkout -b my_branch
@endcode
The compilation of the various modules is started by <code>make all</code>.
The compilation step is necessary only once after installation.
If the compilation of _loess.so failes due to a missing BLAS library,
try to set a link to the BLAS library as follows (the actual file names may vary due to the actual distribution or version):
@code{.sh}
cd /usr/lib
sudo ln -s /usr/lib/libblas/libblas.so.3 libblas.so
@endcode
\subsection sec_test Tests
Run the unit tests.
They should pass successfully.
Re-check from time to time.
@code{.sh}
cd ~/pmsco
nosetests
@endcode
Run the twoatom project to check the compilation of the calculation programs.
@code{.sh}
cd ~/pmsco
mkdir work
cd work
mkdir twoatom
cd twoatom/
nice python ~/pmsco/projects/twoatom/twoatom.py -s ~/pmsco/projects/twoatom/twoatom_energy_alpha.etpai -o twoatom_energy_alpha -m single
@endcode
To learn more about running PMSCO, see @ref pag_run.
*/

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/*! @mainpage Introduction
\section sec_intro Introduction
PMSCO stands for PEARL multiple-scattering cluster calculations and structural optimization.
It is a collection of computer programs to calculate photoelectron diffraction patterns,
and to optimize structural models based on measured data.
The actual scattering calculation is done by code developed by other parties.
While the scattering program typically calculates a diffraction pattern based on a set of static parameters and a specific coordinate file in a single process,
PMSCO wraps around that program to facilitate parameter handling, cluster building, structural optimization and parallel processing.
In the current version, the [EDAC](http://garciadeabajos-group.icfo.es/widgets/edac/) code
developed by F. J. García de Abajo, M. A. Van Hove, and C. S. Fadley (1999) is used for scattering calculations.
Other code can be integrated as well.
Initially, support for the MSC program by Kaduwela, Friedman, and Fadley was planned but is currently not maintained.
PMSCO is written in Python 2.7.
EDAC is written in C++, MSC in Fortran.
PMSCO interacts with the calculation programs through Python wrappers for C++ or Fortran.
The MSC and EDAC source code is contained in the same software repository.
The PMSCO, MSC, and EDAC programs may not be used outside the PEARL group without an explicit agreement by the respective original authors.
Users of the PMSCO code are requested to coordinate and share the development of the code with the original author.
Please read and respect the respective license agreements.
\section sec_intro_highlights Highlights
- angle or energy scanned XPD.
- various scanning modes including energy, polar angle, azimuthal angle, analyser angle.
- averaging over multiple symmetries (domains or emitters).
- global optimization of multiple scans.
- structural optimization algorithms: particle swarm optimization, grid search, gradient search.
- calculation of the modulation function.
- calculation of the weighted R-factor.
- automatic parallel processing using OpenMPI.
\section sec_project Optimization Projects
To set up a new optimization project, you need to:
- create a new directory under projects.
- create a new Python module in this directory, e.g., my_project.py.
- implement a sub-class of project.Project in my_project.py.
- override the create_cluster, create_params, and create_domain methods.
- optionally, override the combine_symmetries and combine_scans methods.
- add a global function create_project to my_project.py.
- provide experimental data files (intensity or modulation function).
For details, see the documentation of the Project class,
and the example projects.
\section sec_intro_start Getting Started
- @ref pag_concepts
- @ref pag_install
- @ref pag_run
- @ref pag_command
*/

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digraph "modules" {
node [fillcolor="transparent"];
main [label="__main__.py"];
pmsco [label="pmsco.py"];
project [label="project.py"];
dispatch [label="dispatch.py"];
handlers [label="handlers.py"];
gradient [label="gradient.py"];
grid [label="grid.py"];
swarm [label="swarm.py"];
cluster [label="cluster.py"];
data [label="data.py"];
calc_interface [label="calc_interface.py"];
edac_interface [label="edac_interface.py"];
edac [label="_edac.so"];
loess [label="_loess.so"];
custom [label="custom.py", fillcolor="red"];
main -> pmsco;
pmsco -> project;
pmsco -> swarm;
pmsco -> grid;
pmsco -> gradient;
pmsco -> dispatch;
project -> loess;
project -> cluster;
project -> data;
dispatch -> calc_interface;
dispatch -> handlers;
handlers -> project;
gradient -> handlers;
grid -> handlers;
swarm -> handlers;
calc_interface -> edac_interface;
edac_interface -> data;
edac_interface -> cluster;
edac_interface -> edac;
custom -> project;
custom -> cluster;
custom -> data;
}

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digraph "processes" {
optimizer;
symmetrizer;
parallelizer;
comparator;
cluster_gen [label="cluster generator"];
{
rank="same";
edac1 [label="EDAC 1"];
edac2 [label="EDAC 2"];
edacN [label="EDAC N"];
edac2 -> edacN [style="dotted", dir="none"];
}
optimizer -> symmetrizer;
symmetrizer -> scanner [label="N"];
scanner -> parallelizer [label="N x M"];
parallelizer -> cluster;
parallelizer -> edac1;
parallelizer -> edac2;
parallelizer -> edacN;
optimizer -> comparator;
}

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digraph "tasks" {
nodesep=0.3;
node [fillcolor="transparent", width=1.0, height=0.7];
//node [fillcolor="transparent", height=0.7];
newrank=true;
compound=true;
splines=false;
//{rank=same;
initial [shape=note, label="initial\nparameters"];
result [shape=note, label="optimized\nparameters"];
data [shape=note, label="experimental\ndata"];
//}
subgraph cluster_model {
shape=rect;
rank=same;
label="model handler";
create_model [label="generate\nmodel parameters"];
evaluate_model [label="evaluate\nmodel"];
}
custom_modf [label="modulation\nfunction", shape=cds];
{rank=same; create_model; evaluate_model; custom_modf;}
custom_modf -> evaluate_model [lhead=cluster_model];
initial -> create_model;
data -> evaluate_model;
result -> evaluate_model [dir=back];
create_model -> result [dir=back];
subgraph cluster_scan {
label="scan handler";
rank=same;
create_scan [label="define\nscan\ntasks"];
combine_scan [label="gather\nscan\nresults"];
}
custom_scan [label="scan\nconfiguration", shape=note];
{rank=same; custom_scan; create_scan; combine_scan;}
custom_scan -> create_scan [lhead=cluster_scan];
subgraph cluster_symmetry {
label="symmetry handler";
rank=same;
create_symmetry [label="define\nsymmetry\ntasks"];
combine_symmetry [label="gather\nsymmetry\nresults"];
}
custom_symmetry [label="symmetry\ndefinition", shape=cds];
{rank=same; create_symmetry; combine_symmetry; custom_symmetry;}
custom_symmetry -> combine_symmetry [lhead=cluster_symmetry];
subgraph cluster_emitter {
label="emitter handler";
rank=same;
create_emitter [label="define\nemitter\ntasks"];
combine_emitter [label="gather\nemitter\nresults"];
}
custom_emitter [label="emitter\nconfiguration", shape=cds];
{rank=same; custom_emitter; create_emitter; combine_emitter;}
custom_emitter -> combine_emitter [lhead=cluster_emitter];
subgraph cluster_region {
label="region handler";
rank=same;
create_region [label="define\nregion\ntasks"];
combine_region [label="gather\nregion\nresults"];
}
custom_region [label="scan\nconfiguration", shape=note];
{rank=same; custom_region; create_region; combine_region;}
custom_region -> create_region [lhead=cluster_region];
subgraph cluster_edac {
label="parallel computing";
edac [label=EDAC, peripheries=5];
}
create_cluster [label="cluster\ngenerator", shape=cds];
{rank=same; create_cluster; edac;}
create_cluster -> edac;
create_model -> create_scan [label="level 1 tasks"];
evaluate_model -> combine_scan [label="level 1 results", dir=back];
create_scan -> create_symmetry [label="level 2 tasks"];
combine_scan -> combine_symmetry [label="level 2 results", dir=back];
create_symmetry -> create_emitter [label="level 3 tasks"];
combine_symmetry -> combine_emitter [label="level 3 results", dir=back];
create_emitter -> create_region [label="level 4 tasks"];
combine_emitter -> combine_region [label="level 4 results", dir=back];
create_region -> edac [label="level 5 tasks"];
combine_region -> edac [label="level 5 results", dir=back];
}

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digraph "tasks" {
node [fillcolor="transparent", width=1.0, height=0.7];
data [shape=note, label="input\noutput"];
task [label="process\nunit", shape=box];
custom [label="user\ncode", shape="cds"];
process [label="process"];
task -> process -> custom -> data [style=invis];
}

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SHELL=/bin/sh
# makefile for all programs, modules and documentation
#
# required libraries for LOESS module: libblas, liblapack, libf2c
# (you may have to set soft links so that linker finds them)
#
# on shared computing systems (high-performance clusters)
# you may have to switch the environment before running this script.
#
# note: the public distribution does not include third-party code
# (EDAC in particular) because of incompatible license terms.
# please obtain such code from the original authors
# and copy it to the proper directory before compilation.
#
# the MSC and MUFPOT programs are currently not used.
# they are not built by the top-level targets all and bin.
.PHONY: all bin docs clean edac loess msc mufpot
PMSCO_DIR = pmsco
DOCS_DIR = docs
all: edac loess docs
bin: edac loess
edac loess msc mufpot:
$(MAKE) -C $(PMSCO_DIR)
docs:
$(MAKE) -C $(DOCS_DIR)
clean:
$(MAKE) -C $(PMSCO_DIR) clean
$(MAKE) -C $(DOCS_DIR) clean

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"""
@package pmsco.__main__
__main__ module
thanks to this small module you can go to the project directory and run PMSCO like this:
@verbatim
python pmsco [pmsco-arguments]
@endverbatim
"""
import pmsco
import sys
if __name__ == '__main__':
args, unknown_args = pmsco.parse_cli()
pmsco.main_pmsco(args, unknown_args)
sys.exit(0)

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"""
@package pmsco.calculator
abstract scattering program interface.
this module declares the basic interface to scattering programs.
for each scattering program (EDAC, MSC, SSC, ...) a specific interface must be derived from CalcInterface.
the derived interface must implement the run() method.
the run() method and the scattering code may use only the parameters declared in the interface.
TestCalcInterface is provided for testing the PMSCO code quickly without calling an external program.
@author Matthias Muntwiler
@copyright (c) 2015 by Paul Scherrer Institut @n
Licensed under the Apache License, Version 2.0 (the "License"); @n
you may not use this file except in compliance with the License.
You may obtain a copy of the License at
http://www.apache.org/licenses/LICENSE-2.0
"""
import time
import numpy as np
import data as md
import cluster as mc
__author__ = 'matthias muntwiler'
class Calculator(object):
"""
Interface class to the calculation program.
"""
def run(self, params, cluster, scan, output_file):
"""
run a calculation with the given parameters and cluster.
the result is returned as the method result and in a file named <code>output_file + '.etpi'</code>,
or <code>output_file + '.etpai'</code> depending on scan mode.
all other intermediate files are deleted unless keep_temp_files is True.
@param params: a msco_project.Params() object with all necessary values except cluster and output files set.
@param cluster: a msco_cluster.Cluster() object with all atom positions set.
@param scan: a msco_project.Scan() object describing the experimental scanning scheme.
@param output_file: base name for all intermediate and output files
@return: result_file, files_cats
@arg result_file is the name of the main ETPI or ETPAI result file to be further processed.
@arg files_cats is a dictionary that lists the names of all created data files with their category.
the dictionary key is the file name,
the value is the file category (cluster, phase, etc.).
"""
return None, None
def check_cluster(self, cluster, output_file):
"""
export the cluster in XYZ format for reference.
along with the complete cluster, the method also saves cuts in the xz (extension .y.xyz) and yz (.x.xyz) plane.
@param cluster: a pmsco.cluster.Cluster() object with all atom positions set.
@param output_file: base name for all intermediate and output files
@return: dictionary listing the names of the created files with their category.
the dictionary key is the file name,
the value is the file category (cluster).
@warning experimental: this method may be moved elsewhere in a future version.
"""
xyz_filename = output_file + ".xyz"
cluster.save_to_file(xyz_filename, fmt=mc.FMT_XYZ)
files = {xyz_filename: 'cluster'}
clucut = mc.Cluster()
clucut.copy_from(cluster)
clucut.trim_slab("x", 0.0, 0.1)
xyz_filename = output_file + ".x.xyz"
clucut.save_to_file(xyz_filename, fmt=mc.FMT_XYZ)
files[xyz_filename] = 'cluster'
clucut.copy_from(cluster)
clucut.trim_slab("y", 0.0, 0.1)
xyz_filename = output_file + ".y.xyz"
clucut.save_to_file(xyz_filename, fmt=mc.FMT_XYZ)
files[xyz_filename] = 'cluster'
return files
class TestCalculator(Calculator):
"""
interface class producing random data for testing the MSCO code without calling an external program.
"""
def run(self, params, cluster, scan, output_file):
"""
produce a random test data set.
the scan scheme is generated from the given parameters.
the intensities are random values.
@return: result_file, files_cats
the result file contains an ETPI or ETPAI array with random intensity data.
"""
# set up scan
params.fixed_cluster = 'a' in scan.mode
# generate file names
base_filename = output_file
clu_filename = base_filename + ".clu"
if params.fixed_cluster:
etpi_filename = base_filename + ".etpai"
else:
etpi_filename = base_filename + ".etpi"
cluster.save_to_file(clu_filename)
# generate data and save in ETPI or ETPAI format
result_etpi = scan.raw_data.copy()
result_etpi['i'] = np.random.random_sample(result_etpi.shape)
# slow down the test for debugging
time.sleep(5)
md.save_data(etpi_filename, result_etpi)
files = {clu_filename: 'cluster', etpi_filename: 'energy'}
return etpi_filename, files

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"""
@package pmsco.cluster
cluster tools for MSC and EDAC
the Cluster class is provided to facilitate the construction and import/export of clusters.
a cluster can be built by adding single atoms, layers, or a half-space bulk lattice.
the class can import from/export to EDAC, MSC, and XYZ cluster files.
XYZ allows for export to 3D visualizers, e.g. Avogadro.
@pre requires the periodictable package (https://pypi.python.org/pypi/periodictable)
@code{.sh}
pip install --user periodictable
@endcode
@author Matthias Muntwiler
@copyright (c) 2015 by Paul Scherrer Institut
"""
import math
import numpy as np
import periodictable as pt
## default file format identifier
FMT_DEFAULT = 0
## MSC file format identifier
FMT_MSC = 1
## EDAC file format identifier
FMT_EDAC = 2
## XYZ file format identifier
FMT_XYZ = 3
## numpy.array datatype of Cluster.data array
DTYPE_CLUSTER_INTERNAL = [('i','i4'), ('t','i4'), ('s','a2'), ('x','f4'), ('y','f4'), ('z','f4'), ('e','u1')]
## file format of internal Cluster.data array
FMT_CLUSTER_INTERNAL = ["%5u", "%2u", "%s", "%7.3f", "%7.3f", "%7.3f", "%1u"]
## field (column) names of internal Cluster.data array
FIELDS_CLUSTER_INTERNAL = ['i','t','s','x','y','z','e']
## numpy.array datatype of cluster for MSC cluster file input/output
DTYPE_CLUSTER_MSC = [('i','i4'), ('x','f4'), ('y','f4'), ('z','f4'), ('t','i4')]
## file format of MSC cluster file
FMT_CLUSTER_MSC = ["%5u", "%7.3f", "%7.3f", "%7.3f", "%2u"]
## field (column) names of MSC cluster file
FIELDS_CLUSTER_MSC = ['i','x','y','z','t']
## numpy.array datatype of cluster for EDAC cluster file input/output
DTYPE_CLUSTER_EDAC= [('i','i4'), ('t','i4'), ('x','f4'), ('y','f4'), ('z','f4')]
## file format of EDAC cluster file
FMT_CLUSTER_EDAC = ["%5u", "%2u", "%7.3f", "%7.3f", "%7.3f"]
## field (column) names of EDAC cluster file
FIELDS_CLUSTER_EDAC = ['i','t','x','y','z']
## numpy.array datatype of cluster for XYZ file input/output
DTYPE_CLUSTER_XYZ= [('s','a2'), ('x','f4'), ('y','f4'), ('z','f4')]
## file format of XYZ cluster file
FMT_CLUSTER_XYZ = ["%s", "%10.5f", "%10.5f", "%10.5f"]
## field (column) names of XYZ cluster file
FIELDS_CLUSTER_XYZ = ['s','x','y','z']
class Cluster(object):
"""
Represents a cluster of atoms by their coordinates and chemical element.
the object stores the following information per atom in the @ref data array:
- sequential atom index (1-based)
- atom type (chemical element number)
- chemical element symbol
- x coordinate of the atom position
- t coordinate of the atom position
- z coordinate of the atom position
- emitter flag
the class also defines methods that add or manipulate atoms of the cluster.
see most importantly the set_rmax, add_atom, add_layer and add_bulk functions.
emitters can be flagged by the set_emitter method.
you may also manipulate the data array directly.
in this case, be sure to keep the data array consistent.
the update methods can help to recreate the index, atom type or symbol columns.
the class can also load and save files in some simple formats.
"""
## @var rmax
# maximum distance of atoms from the origin.
#
# float, default = 0
#
# this parameter restricts the addition of new atoms.
# changing the parameter does not affect existing atoms.
# the default is 0 (no atom will be added!).
# you must set this parameter explicitly!
## @var dtype
# data type of the internal numpy.ndarray.
## @var file_format
# default file format.
#
# must be one of the FMT_MSC, FMT_EDAC, FMT_XYZ constants.
# the initial value is FMT_XYZ.
## @var data
# structured numpy array holding the atom positions.
#
# the columns of the array are:
# @arg @c 'i' (int) atom index (1-based)
# @arg @c 't' (int) atom type (chemical element number)
# @arg @c 's' (string) chemical element symbol
# @arg @c 'x' (float32) x coordinate of the atom position
# @arg @c 'y' (float32) t coordinate of the atom position
# @arg @c 'z' (float32) z coordinate of the atom position
# @arg @c 'e' (uint8) 1 = emitter, 0 = regular atom
## @var comment (str)
# one-line comment that can be included in some cluster files
def __init__(self):
self.data = None
self.rmax = 0.0
self.dtype = DTYPE_CLUSTER_INTERNAL
self.file_format = FMT_XYZ
self.comment = ""
self.clear()
def clear(self):
"""
Remove all atoms from the cluster.
"""
n_atoms = 0
self.data = np.zeros(n_atoms, dtype=self.dtype)
def copy_from(self, cluster):
"""
Copy the data from another cluster.
@param cluster (Cluster): other Cluster object.
"""
self.data = cluster.data.copy()
def set_rmax(self, r):
"""
set rmax, the maximum distance of atoms from the origin.
atoms with norm greater than rmax will not be added to the cluster
by the add_layer() and add_bulk() methods.
existing atoms are not affected when changing rmax.
you must set this parameter explicitly, as the default value is 0
(no atom will be added)!
"""
self.rmax = r
def build_element(self, index, element_number, x, y, z, emitter):
"""
build a tuple in the format of the internal data array.
@param index: (int) index
@param element_number: (int) chemical element number
@param x, y, z: (float) atom coordinates in the cluster
@param emitter: (uint) 1 = emitter, 0 = regular
"""
symbol = pt.elements[element_number].symbol
element = (index, element_number, symbol, x, y, z, emitter)
return element
def add_atom(self, atomtype, v_pos, is_emitter):
"""
add a single atom to the cluster.
@param atomtype: (int) chemical element number
@param v_pos: (numpy.ndarray, shape = (3)) position vector
@param is_emitter: (uint) 1 = emitter, 0 = regular
"""
n0 = self.data.shape[0] + 1
element = self.build_element(n0, atomtype, v_pos[0], v_pos[1], v_pos[2], is_emitter)
self.data = np.append(self.data, np.array(element,
dtype=self.data.dtype))
def add_layer(self, atomtype, v_pos, v_lat1, v_lat2):
"""
add a layer of atoms to the cluster.
the layer is expanded up to the limit given by
self.rmax (maximum distance from the origin).
all atoms are non-emitters.
@param atomtype: (int) chemical element number
@param v_pos: (numpy.ndarray, shape = (3))
position vector of the first atom (basis vector)
@param v_lat1, v_lat2: (numpy.ndarray, shape = (3))
lattice vectors.
"""
r_great = max(self.rmax, np.linalg.norm(v_pos))
n0 = self.data.shape[0] + 1
n1 = max(int(r_great / np.linalg.norm(v_lat1)) + 1, 3) * 2
n2 = max(int(r_great / np.linalg.norm(v_lat2)) + 1, 3) * 2
nn = 0
buf = np.empty((2 * n1 + 1) * (2 * n2 + 1), dtype=self.dtype)
for i1 in range(-n1, n1 + 1):
for i2 in range(-n2, n2 + 1):
v = v_pos + v_lat1 * i1 + v_lat2 * i2
if np.linalg.norm(v) <= self.rmax:
buf[nn] = self.build_element(nn + n0, atomtype, v[0], v[1], v[2], 0)
nn += 1
buf = np.resize(buf, nn)
self.data = np.append(self.data, buf)
def add_bulk(self, atomtype, v_pos, v_lat1, v_lat2, v_lat3, z_surf=0.0):
"""
add bulk atoms to the cluster.
the lattice is expanded up to the limits given by
self.rmax (maximum distance from the origin)
and z_surf (position of the surface).
all atoms are non-emitters.
@param atomtype: (int) chemical element number
@param v_pos: (numpy.ndarray, shape = (3))
position vector of the first atom (basis vector)
@param v_lat1, v_lat2, v_lat3: (numpy.ndarray, shape = (3))
lattice vectors.
@param z_surf: (float) position of surface.
atoms with z > z_surf are not added.
"""
r_great = max(self.rmax, np.linalg.norm(v_pos))
n0 = self.data.shape[0] + 1
n1 = max(int(r_great / np.linalg.norm(v_lat1)) + 1, 4) * 3
n2 = max(int(r_great / np.linalg.norm(v_lat2)) + 1, 4) * 3
n3 = max(int(r_great / np.linalg.norm(v_lat3)) + 1, 4) * 3
nn = 0
buf = np.empty((2 * n1 + 1) * (2 * n2 + 1) * (n3 + 1), dtype=self.dtype)
for i1 in range(-n1, n1 + 1):
for i2 in range(-n2, n2 + 1):
for i3 in range(-n3, n3 + 1):
v = v_pos + v_lat1 * i1 + v_lat2 * i2 + v_lat3 * i3
if np.linalg.norm(v) <= self.rmax and v[2] <= z_surf:
buf[nn] = self.build_element(nn + n0, atomtype, v[0], v[1], v[2], 0)
nn += 1
buf = np.resize(buf, nn)
self.data = np.append(self.data, buf)
def add_cluster(self, cluster, check_rmax=False, check_unique=False, tol=0.001):
"""
add atoms from another cluster object.
@note the order of atoms in the internal data array may change during this operation.
the atom index is updated.
@param cluster: Cluster object to be added.
@param check_rmax: if True, atoms outside self.rmax are not added.
if False (default), all atoms of the other cluster are added.
@param check_unique: if True, atoms occupying the same position as an existing atom will not be added.
if False (default), all atoms are added even if they occupy the same position.
@param tol: tolerance for checking uniqueness.
positions of two atoms are considered equal if all coordinates lie within the tolerance interval.
@return: None
"""
assert isinstance(cluster, Cluster)
data = self.data.copy()
source = cluster.data.copy()
if check_rmax and source.shape[0] > 0:
source_xyz = source[['x', 'y', 'z']].copy()
source_xyz = source_xyz.view((source_xyz.dtype[0], len(source_xyz.dtype.names)))
b_rmax = np.linalg.norm(source_xyz, axis=1) <= self.rmax
idx = np.where(b_rmax)
source = source[idx]
data = np.append(data, source)
if check_unique and data.shape[0] > 0:
data_xyz = data[['x', 'y', 'z']].copy()
data_xyz = data_xyz.view((data_xyz.dtype[0], len(data_xyz.dtype.names)))
tol_xyz = np.round(data_xyz / tol)
uni_xyz = tol_xyz.view(tol_xyz.dtype.descr * 3)
_, idx = np.unique(uni_xyz, return_index=True)
data = data[np.sort(idx)]
self.data = data
self.update_index()
def get_z_layers(self, tol=0.001):
"""
return the z-coordinates of atomic layers.
the layers are stacked in the z-direction.
the function gathers unique z-coordinates.
coordinates which are within the given tolerance are assigned to the same layer.
@param tol: tolerance
@return: (numpy.ndarray) z-coordinates of the layers.
the coordinates are numerically ordered, the top layer appears last.
the returned coordinates may not be identical to any atom coordinate of a layer
but deviate up to the given tolerance.
"""
self_z = self.data['z'].view(np.float32).reshape(self.data.shape)
z2 = np.round(self_z.copy() / tol)
layers = np.unique(z2) * tol
return layers
def relax(self, z_cut, z_shift, element=0):
"""
shift atoms below a certain z coordinate by a fixed distance in the z direction.
@param z_cut: atoms below this z coordinate are shifted.
@param z_shift: amount of shift in z direction
(positive to move towards the surface, negative to move into the bulk).
@param element: (int) chemical element number if atoms of a specific element should be affected.
by default (element = 0), all atoms are moved.
@return: (numpy.ndarray) indices of the atoms that have been shifted.
"""
self_z = self.data['z'].view(np.float32).reshape(self.data.shape)
b_z = self_z <= z_cut
b_all = b_z
if element:
try:
b_el = self.data['t'] == int(element)
except ValueError:
b_el = self.data['s'] == element
b_all = np.all([b_z, b_el], axis=0)
idx = np.where(b_all)
self.data['z'][idx] += z_shift
return idx
def matrix_transform(self, matrix):
"""
apply a transformation matrix to each atom of the cluster.
the transformed atom positions are calculated as v = R * transpose(v)
@param matrix: transformation matrix
@return: None
"""
for atom in self.data:
v = np.matrix([atom['x'], atom['y'], atom['z']])
w = matrix * v.transpose()
atom['x'] = float(w[0])
atom['y'] = float(w[1])
atom['z'] = float(w[2])
def rotate_x(self, angle):
"""
rotate cluster about the surface normal axis
@param angle (float) in degrees
"""
angle = math.radians(angle)
s = math.sin(angle)
c = math.cos(angle)
matrix = np.matrix([[1, 0, 0], [0, c, -s], [0, s, c]])
self.matrix_transform(matrix)
def rotate_y(self, angle):
"""
rotate cluster about the surface normal axis
@param angle (float) in degrees
"""
angle = math.radians(angle)
s = math.sin(angle)
c = math.cos(angle)
matrix = np.matrix([[c, 0, s], [0, 1, 0], [-s, 0, c]])
self.matrix_transform(matrix)
def rotate_z(self, angle):
"""
rotate cluster about the surface normal axis
@param angle (float) in degrees
"""
angle = math.radians(angle)
s = math.sin(angle)
c = math.cos(angle)
matrix = np.matrix([[c, -s, 0], [s, c, 0], [0, 0, 1]])
self.matrix_transform(matrix)
def find_positions(self, pos, tol=0.001):
"""
find all atoms which occupy a given position.
@param pos: (numpy.array, shape = (3)) position vector.
@param tol: (float) matching tolerance per coordinate.
@return numpy.array of indices which match v_pos.
"""
b2 = np.abs(pos - self.get_positions()) < tol
b1 = np.all(b2, axis=1)
idx = np.where(b1)
return idx[0]
def find_index_cylinder(self, pos, r_xy, r_z, element):
"""
find atoms of a given element within a cylindrical volume and return their indices.
@param pos: (numpy.array, shape = (3)) center position of the cylinder.
@param r_xy: (float) radius of the cylinder.
returned atoms must match |atom(x,y) - pos(x,y)| <= r_xy.
@param r_z: (float) half height of the cylinder.
returned atoms must match |atom(z) - pos(z)| <= r_z.
@param element: (str or int) element symbol or atomic number.
if None, the element is not checked.
@return numpy.array of indices which match v_pos.
"""
pos_xy = pos[0:2]
self_xy = self.data[['x', 'y']].copy()
self_xy = self_xy.view((self_xy.dtype[0], len(self_xy.dtype.names)))
b_xy = np.linalg.norm(self_xy - pos_xy, axis=1) <= r_xy
pos_z = pos[2]
self_z = self.data['z']
b_z = np.abs(self_z - pos_z) <= r_z
if element is not None:
try:
b_el = self.data['t'] == int(element)
except ValueError:
b_el = self.data['s'] == element
b_all = np.all([b_xy, b_z, b_el], axis=0)
else:
b_all = np.all([b_xy, b_z], axis=0)
idx = np.where(b_all)
return idx[0]
def trim_cylinder(self, r_xy, r_z):
"""
remove atoms outside a given cylinder.
the cylinder is centered at the origin.
@param r_xy: (float) radius of the cylinder.
atoms to keep must match |atom(x,y)| <= r_xy.
@param r_z: (float) half height of the cylinder.
atoms to keep must match |atom(z)| <= r_z.
@return: None
"""
self_xy = self.data[['x', 'y']].copy()
self_xy = self_xy.view((self_xy.dtype[0], len(self_xy.dtype.names)))
b_xy = np.linalg.norm(self_xy, axis=1) <= r_xy
self_z = self.data['z']
b_z = np.abs(self_z) <= r_z
b_all = np.all([b_xy, b_z], axis=0)
idx = np.where(b_all)
self.data = self.data[idx]
self.update_index()
def trim_sphere(self, radius):
"""
remove atoms outside a given sphere.
the sphere is centered at the origin.
@param radius: (float) radius of the sphere.
atoms to keep must match |atom(x,y,z)| <= radius.
@return: None
"""
self_xyz = self.data[['x', 'y', 'z']].copy()
self_xyz = self_xyz.view((self_xyz.dtype[0], len(self_xyz.dtype.names)))
b_xyz = np.linalg.norm(self_xyz, axis=1) <= radius
idx = np.where(b_xyz)
self.data = self.data[idx]
self.update_index()
def trim_slab(self, axis, center, depth):
"""
remove atoms outside a slab that is parallel to one of the coordinate planes.
@param axis: axis to trim: 'x', 'y' or 'z'.
@param center: center position of the slab.
@param depth: thickness of the slab.
@return: None
"""
coord = self.data[axis].view(np.float32).reshape(self.data.shape)
sel = np.abs(coord - center) <= depth / 2
idx = np.where(sel)
self.data = self.data[idx]
self.update_index()
def set_emitter(self, pos=None, idx=-1, tol=0.001):
"""
select an atom as emitter.
the emitter atom can be specified by position or index.
either one of the pos or idx arguments must be specified.
@param idx: (int) array index of the atom.
@param pos: (numpy.array, shape = (3)) position vector.
@param tol: (float) matching tolerance per component if pos argument is used.
@raise IndexError if the position cannot be found
"""
if pos is not None:
ares = self.find_positions(pos, tol)
idx = ares[0]
item = self.data[idx]
item['e'] = 1
def move_to_first(self, pos=None, idx=0, tol=0.001):
"""
move an atom to the first position.
the emitter atom can be specified by position or index.
either one of the pos or idx arguments must be specified.
@param idx: (int) array index of the atom.
must be greater than 1 to have an effect.
@param pos: (numpy.array, shape = (3)) position vector.
@param tol: (float) matching tolerance per component if pos argument is used.
@raise IndexError if the position cannot be found
"""
if pos is not None:
ares = self.find_positions(pos, tol)
idx = ares[0]
if idx:
em = self.data[idx]
self.data = np.delete(self.data, idx)
self.data = np.insert(self.data, 0, em)
self.update_index()
def get_positions(self):
"""
get an array of the atom coordinates.
the returned array is an independent copy of the original data.
changes will not affect the original cluster.
@return numpy.ndarray, shape = (N,3)
"""
pos = self.data[['x', 'y', 'z']].copy()
pos = pos.view((pos.dtype[0], len(pos.dtype.names)))
return pos
def set_positions(self, positions):
"""
set atom coordinates from an array of shape (N,3).
this method can be used on a modified array obtained from get_positions.
N must be the number of atoms defined in the cluster.
@param positions: numpy.ndarray of shape (N,3) where N is the number of atoms in this cluster.
@return: None
@raise AssertionError if the array sizes do not match.
"""
assert isinstance(positions, np.ndarray)
assert positions.shape == (self.data.shape[0], 3)
self.data['x'] = positions[:, 0]
self.data['y'] = positions[:, 1]
self.data['z'] = positions[:, 2]
def get_position(self, index):
"""
get the position of a single atom.
@param index: (int) index of the atom.
@return numpy.array, shape = (3): position vector.
the array instance is independent from the original array.
"""
rec = self.data[index]
return np.array((rec['x'], rec['y'], rec['z']))
def get_atom_count(self):
"""
get the number of atoms (positions) in the cluster.
@return the number of atoms in the cluster.
"""
return self.data.shape[0]
def get_atomtype(self, index):
"""
get the chemical element number of an atom.
@param index: (int) index of the atom.
@return int: chemical element number.
"""
rec = self.data[index]
return rec['t']
def get_symbol(self, index):
"""
get the chemical element symbol of an atom.
@param index: (int) index of the atom.
@return string: chemical element symbol.
"""
rec = self.data[index]
return rec['s']
def get_emitters(self):
"""
get a list of all emitters.
@return list of tuples (x, y, z, atomtype)
"""
idx = self.data['e'] != 0
ems = self.data[['x', 'y', 'z', 't']][idx]
return map(tuple, ems)
def get_emitter_count(self):
"""
get the number of emitters in the cluster.
@return the number of atoms marked as emitter.
"""
idx = self.data['e'] != 0
return np.sum(idx)
def load_from_file(self, f, fmt=FMT_DEFAULT):
"""
load a cluster from a file created by the scattering program.
@param f (string/handle): path name or open file handle of the cluster file.
@param fmt (int): file format.
must be one of the FMT_ constants.
if FMT_DEFAULT, self.file_format is used.
@remark if the filename ends in .gz, the file is loaded from compressed gzip format
"""
if fmt == FMT_DEFAULT:
fmt = self.file_format
if fmt == FMT_MSC:
dtype = DTYPE_CLUSTER_MSC
fields = FIELDS_CLUSTER_MSC
sh = 0
elif fmt == FMT_EDAC:
dtype = DTYPE_CLUSTER_EDAC
fields = FIELDS_CLUSTER_EDAC
sh = 1
elif fmt == FMT_XYZ:
dtype = DTYPE_CLUSTER_XYZ
fields = FIELDS_CLUSTER_XYZ
sh = 2
else:
dtype = DTYPE_CLUSTER_XYZ
fields = FIELDS_CLUSTER_XYZ
sh = 2
data = np.genfromtxt(f, dtype=dtype, skip_header=sh)
self.data = np.empty(data.shape, dtype=self.dtype)
self.data['x'] = data['x']
self.data['y'] = data['y']
self.data['z'] = data['z']
if 'i' in fields:
self.data['i'] = data['i']
else:
self.update_index()
if 't' in fields:
self.data['t'] = data['t']
if 's' in fields:
self.data['s'] = data['s']
else:
self.update_symbols()
if 't' not in fields:
self.update_atomtypes()
if 'e' in fields:
self.data['e'] = data['e']
else:
self.data['e'] = 0
pos = self.positions()
# note: np.linalg.norm does not accept axis argument in version 1.7
# (check np.version.version)
norm = np.sqrt(np.sum(pos**2, axis=1))
self.rmax = np.max(norm)
def update_symbols(self):
"""
update element symbols from element numbers.
if you have modified the element numbers in the self.data array directly,
this method updates the symbol column to make the data consistent.
"""
for atom in self.data:
atom['s'] = pt.elements[atom['t']].symbol
def update_atomtypes(self):
"""
update element numbers from element symbols.
if you have modified the element symbols in the self.data array directly,
this method updates the atom type column to make the data consistent.
"""
for atom in self.data:
atom['t'] = pt.elements.symbol(atom['s'].strip()).number
def update_index(self):
"""
update the index column.
if you have modified the order or number of elements in the self.data array directly,
you may need to re-index the atoms if your code uses functions that rely on the index.
@return: None
"""
self.data['i'] = np.arange(1, self.data.shape[0] + 1)
def save_to_file(self, f, fmt=FMT_DEFAULT, comment=""):
"""
save the cluster to a file which can be read by the scattering program.
the method updates the atom index because some file formats require an index column.
@param f: (string/handle) path name or open file handle of the cluster file.
@param fmt: (int) file format.
must be one of the FMT_ constants.
if FMT_DEFAULT, self.file_format is used.
@param comment: (str) comment line (second line) in XYZ file.
not used in other file formats.
by default, self.comment is used.
@remark if the filename ends in .gz, the file is saved in compressed gzip format
"""
if fmt == FMT_DEFAULT:
fmt = self.file_format
if not comment:
comment = self.comment
if fmt == FMT_MSC:
file_format = FMT_CLUSTER_MSC
fields = FIELDS_CLUSTER_MSC
header = ""
elif fmt == FMT_EDAC:
file_format = FMT_CLUSTER_EDAC
fields = FIELDS_CLUSTER_EDAC
header = "%u l(A)" % (self.data.shape[0])
elif fmt == FMT_XYZ:
file_format = FMT_CLUSTER_XYZ
fields = FIELDS_CLUSTER_XYZ
header = "{0}\n{1}".format(self.data.shape[0], comment)
else:
file_format = FMT_CLUSTER_XYZ
fields = FIELDS_CLUSTER_XYZ
header = "{0}\n{1}".format(self.data.shape[0], comment)
self.update_index()
data = self.data[fields]
np.savetxt(f, data, fmt=file_format, header=header, comments="")

840
pmsco/data.py Normal file
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@ -0,0 +1,840 @@
"""
@package pmsco.data
import, export, evaluation of msc data
@author Matthias Muntwiler
@copyright (c) 2015 by Paul Scherrer Institut @n
Licensed under the Apache License, Version 2.0 (the "License"); @n
you may not use this file except in compliance with the License.
You may obtain a copy of the License at
http://www.apache.org/licenses/LICENSE-2.0
"""
import os
import logging
import numpy as np
import scipy.optimize as so
import loess.loess as loess
logger = logging.getLogger(__name__)
## energy, intensity
DTYPE_EI = [('e', 'f4'), ('i', 'f4')]
## energy, theta, phi, intensity
DTYPE_ETPI = [('e', 'f4'), ('t', 'f4'), ('p', 'f4'), ('i', 'f4')]
## energy, theta, phi, intensity, sigma (standard deviation)
DTYPE_ETPIS = [('e', 'f4'), ('t', 'f4'), ('p', 'f4'), ('i', 'f4'), ('s', 'f4')]
## energy, theta, phi, alpha, intensity
DTYPE_ETPAI = [('e', 'f4'), ('t', 'f4'), ('p', 'f4'), ('a', 'f4'), ('i', 'f4')]
## energy, theta, phi, alpha, intensity, sigma (standard deviation)
DTYPE_ETPAIS = [('e', 'f4'), ('t', 'f4'), ('p', 'f4'), ('a', 'f4'), ('i', 'f4'), ('s', 'f4')]
## theta, phi
DTYPE_TP = [('t', 'f4'), ('p', 'f4')]
## theta, phi, intensity
DTYPE_TPI = [('t', 'f4'), ('p', 'f4'), ('i', 'f4')]
## theta, phi, intensity, sigma (standard deviation)
DTYPE_TPIS = [('t', 'f4'), ('p', 'f4'), ('i', 'f4'), ('s', 'f4')]
DTYPES = {'EI': DTYPE_EI, 'ETPI': DTYPE_ETPI, 'ETPIS': DTYPE_ETPIS, 'ETPAI': DTYPE_ETPAI, 'ETPAIS': DTYPE_ETPAIS,
'TP': DTYPE_TP, 'TPI': DTYPE_TPI, 'TPIS': DTYPE_TPIS, }
DATATYPES = DTYPES.keys
## supportd scan types
# @arg @c 'E' energy
# @arg @c 'EA' energy - alpha (analyser)
# @arg @c 'ET' energy - theta
# @arg @c 'TP' theta - phi (holo scan)
SCANTYPES = ['E', 'EA', 'ET', 'TP']
def create_etpi(shape, sigma_column=True):
"""
create an ETPI array of a given size.
an ETPI array is a numpy structured array.
the array is initialized with zeroes.
@param shape (tuple) shape of the array
"""
if sigma_column:
data = np.zeros(shape, dtype=DTYPE_ETPIS)
else:
data = np.zeros(shape, dtype=DTYPE_ETPI)
return data
def create_data(shape, datatype='', dtype=None):
"""
create a data array of a given size and type.
a data array is a numpy structured array.
the array is initialized with zeroes.
either datatype or dtype must be specified, dtypes takes precedence.
@param shape (tuple) shape of the array, only scalars (1-tuples) supported currently
@param datatype see DATATYPES
@param dtype see DTYPES
"""
if not dtype:
dtype = DTYPES[datatype]
data = np.zeros(shape, dtype=dtype)
return data
def load_plt(filename, int_column=-1):
"""
loads ETPI data from an MSC output (plt) file
plt file format:
5-9 columns, space or tab delimited
column 0: energy
column 1: momentum
column 2: theta
column 3: phi
columns 4-8: intensities
comment lines must start with # character
filename: path or name of the file to be read
int_column: index of the column to be read as intensity
typical values: 4, 5, 6, 7, 8
or negative: -1 (last), -2, (second last), ...
default: -1
returns a structured one-dimensional numpy.ndarray
data[i]['e'] = energy
data[i]['t'] = theta
data[i]['p'] = phi
data[i]['i'] = selected intensity column
"""
data = np.genfromtxt(filename, usecols=(0, 2, 3, int_column), dtype=DTYPE_ETPI)
sort_data(data)
return data
def load_edac_pd(filename, int_column=-1, energy=0.0, theta=0.0, phi=0.0, fixed_cluster=False):
"""
load ETPI or ETPAI data from an EDAC PD output file.
EDAC file format:
@arg row 0: "--- scan PD"
@arg row 1: column names
@arg rows 2 and following: space delimited data
@arg first columns (up to 3): energy, theta, phi depending on scan
@arg last columns (arbitrary number): intensity at the recursion order specified in the header
@param filename: path or name of the file to be read
@param int_column: index of the column to be read as intensity.
typical values: -1 (last), -2, (second last), ...
default: -1
@param energy: default value if energy column is missing
@param theta: default value if theta column is missing
@param phi: default value if phi column is missing
@param fixed_cluster:
if True, (theta, phi) are mapped to (alpha, phi). theta is copied from function argument.
if False, angles are copied literally.
@return a structured one-dimensional numpy.ndarray (ETPI or ETPAI)
@verbatim
data[i]['e'] = energy
data[i]['t'] = theta
data[i]['p'] = phi
data[i]['i'] = selected intensity column
@endverbatim
"""
with open(filename, 'r') as f:
header1 = f.readline().strip()
header2 = f.readline().strip()
if not header1 == '--- scan PD':
logger.warning("unexpected EDAC output file header format")
col_names = header2.split()
dtype = []
cols = []
ncols = 0
for name in col_names:
if name == "eV":
dtype.append(('e', 'f4'))
cols.append(ncols)
ncols += 1
elif name == "theta":
dtype.append(('t', 'f4'))
cols.append(ncols)
ncols += 1
elif name == "phi":
dtype.append(('p', 'f4'))
cols.append(ncols)
ncols += 1
elif name == "order":
dtype.append(('i', 'f4'))
cols.append(int_column)
ncols += 1
break
else:
logger.warning("unexpected EDAC output file column name")
break
cols = tuple(cols)
raw = np.genfromtxt(filename, usecols=cols, dtype=dtype, skip_header=2)
if fixed_cluster:
etpi = np.empty(raw.shape, dtype=DTYPE_ETPAI)
else:
etpi = np.empty(raw.shape, dtype=DTYPE_ETPI)
if 'eV' in col_names:
etpi['e'] = raw['e']
else:
etpi['e'] = energy
if 'theta' in col_names:
etpi['t'] = raw['t']
else:
etpi['t'] = theta
if 'phi' in col_names:
etpi['p'] = raw['p']
else:
etpi['p'] = phi
etpi['i'] = raw['i']
if fixed_cluster:
etpi['a'] = etpi['t']
etpi['t'] = theta
sort_data(etpi)
return etpi
def load_etpi(filename):
"""
loads ETPI or ETPIS data from a text file
etpi file format:
4 or 5 columns, space or tab delimited
column 0: energy
column 1: theta
column 2: phi
column 3: intensity
column 4: sigma error (standard deviation). optional defaults to 0.
comment lines must start with # character
comment lines may appear anywhere, and are ignored
filename: path or name of the file to be read
load_etpi handles compressed files (ending .gz) transparently.
returns a structured one-dimensional numpy.ndarray
data[i]['e'] = energy
data[i]['t'] = theta
data[i]['p'] = phi
data[i]['i'] = intensity
data[i]['s'] = sigma
@deprecated new code should use load_data().
"""
try:
data = np.loadtxt(filename, dtype=DTYPE_ETPIS)
except IndexError:
data = np.loadtxt(filename, dtype=DTYPE_ETPI)
sort_data(data)
return data
def load_data(filename, dtype=None):
"""
load column data (ETPI, and the like) from a text file.
the extension must specify one of DATATYPES (case insensitive)
corresponding to the meaning of the columns in the file.
@param filename
@param dtype: override data type recognition if the extension cannot be used.
must be one of the data.DTYPE constants
DTYPE_EI, DTYPE_ETPI, DTYPE_ETPIS, DTYPE_ETPAI, or DTYPE_ETPAIS.
by default, the function uses the extension to determine the data type.
the actual type can be read from the dtype attribute of the returned array.
@return one-dimensional numpy structured ndarray with data
"""
if not dtype:
(root, ext) = os.path.splitext(filename)
datatype = ext[1:].upper()
dtype = DTYPES[datatype]
data = np.loadtxt(filename, dtype=dtype)
sort_data(data)
return data
def save_data(filename, data):
"""
save column data (ETPI, and the like) to a text file.
the extension must specify one of DATATYPES (case insensitive)
corresponding to the meaning of the columns in the file.
@param filename
@param data ETPI-like structured numpy.ndarray.
@remark this function is plain numpy.savetxt, provided for convenience.
"""
np.savetxt(filename, data, fmt='%g')
def sort_data(data):
"""
sort scan data (ETPI and the like) in a consistent order.
the function sorts the data array along the scan dimensions energy, theta, phi and alpha.
this function should be used for all sorting of measured and calculated data
to ensure a consistent sort order.
the function determines the sort key based on the scan fields of the data array,
ignoring the intensity and sigma fields.
the function uses the _mergesort_ algorithm which preserves the relative order of indistinct elements.
@warning sorting on intensity and sigma fields would mix up the scan dimensions and produce invalid results!
@param data ETPI-like structured numpy.ndarray.
@return: None. the data array is sorted in place.
"""
sort_key = [name for name in data.dtype.names if name in {'e', 't', 'p', 'a'}]
data.sort(kind='mergesort', order=sort_key)
def restructure_data(data, dtype=DTYPE_ETPAIS, defaults=None):
"""
restructure the type of a data array by adding or removing columns.
example: to combine an ETPI and an ETPAI scan, both arrays must have the same data type.
this function adds the necessary columns and initializes them with default values.
to find out the appropriate data type, use the common_dtype() function.
to concatenate arrays, call numpy.hstack on a tuple of arrays.
@param data: original data array (a structured numpy array having one of the DTYPES data types).
@param dtype: data type of the new array. must be one out of DTYPES.
default is DTYPE_ETPAIS which includes any possible field.
@param defaults: default values for new fields.
this must be a dictionary where the key is the field name and value the default value of the field.
the dictionary can contain an arbitrary sub-set of fields.
undefined fields are initialized to zero.
if the parameter is unspecified, all fields are initialized to zero.
@return: re-structured numpy array
"""
new_data = np.zeros(data.shape, dtype=dtype)
fields = [dt[0] for dt in dtype if dt[0] in data.dtype.names]
if defaults is not None:
for field, value in defaults.iteritems():
if field in new_data.dtype.names:
new_data[field] = value
for field in fields:
new_data[field] = data[field]
return new_data
def common_dtype(scans):
"""
determine the common data type for a number of scans.
example: to combine an ETPI and an ETPAI scan, both arrays must have the same data type.
this function determines the least common data type.
to restructure each array, use the restructure_data() function.
to concatenate arrays, call numpy.hstack on a tuple of arrays.
@param scans: iterable of scan data or types.
the elements of the list must be ETPI-like numpy structured arrays,
numpy.dtype specifiers of a permitted ETPI-like array,
or one of the DTYPE constants listed in DTYPES.
@return: DTYPE constant which includes all the fields referred to in the input data.
"""
fields = set([])
for item in scans:
if isinstance(item, np.ndarray):
names = item.dtype.names
elif isinstance(item, np.dtype):
names = item.names
else:
names = [dt[0] for dt in item]
for name in names:
fields.add(name)
dtype = [dt for dt in DTYPE_ETPAIS if dt[0] in fields]
return dtype
def detect_scan_mode(data):
"""
detect the scan mode and unique scan positions in a data array.
the function detects which columns of the data array are scanning.
if the values of a column are not constant, the column is considered to be scanning.
the function does not require a particular ordering of the scan positions
(although other parts of the code may do so).
the function returns the names of the scanning columns.
the function also extracts unique positions for each column, and returns one array per column of input data.
in the case of a fixed (non-scanning) column, the resulting array contains one data point.
if the input data does not contain a particular column, the resulting array will contain 0 per default.
if both theta and phi columns are non-constant, the function reports a theta-phi scan.
in a theta-phi scan, each pair (theta, phi) is considered a scan position,
and uniqueness is enforced with respect to the (theta, phi) pairs.
the individual theta and phi arrays may contain duplicate values.
@param data ETPI-like structured numpy.ndarray.
only the 'e', 't', 'p', and 'a' columns are considered.
@return the tuple (scan_mode, scan_positions), where
@arg scan_mode is a list of column names that refer to the scanned variables,
i.e. non-constant columns in the input data.
possible values are 'e', 't', 'p', and 'a'.
@arg scan_positions is a dictionary of scan dimensions.
the dictionary contains one-dimensional numpy arrays, one for each dimension.
the dictionary keys are 'e', 't', 'p', and 'a'.
if a dimension is not scanned, the corresponding array contains just one element.
if the input data does not contain a column at all,
the corresponding output array is not included in the dictionary.
note the special case of theta-phi scans.
theta and phi are always returned as two separate arrays
"""
scan_mode = []
try:
scan_energy = np.unique(data['e'])
except ValueError:
scan_energy = np.array([])
try:
scan_theta = np.unique(data['t'])
except ValueError:
scan_theta = np.array([])
try:
scan_phi = np.unique(data['p'])
except ValueError:
scan_phi = np.array([])
try:
scan_alpha = np.unique(data['a'])
except ValueError:
scan_alpha = np.array([])
# theta-phi scan
if scan_theta.shape[0] >= 2 and scan_phi.shape[0] >= 2:
try:
scan_theta_phi = np.unique(data[['t', 'p']])
except ValueError:
scan_theta_phi = None
if scan_theta_phi is not None and len(scan_theta_phi.dtype.names) == 2:
scan_theta = scan_theta_phi['t']
scan_phi = scan_theta_phi['p']
scan_positions = {}
if scan_energy.shape[0] >= 1:
scan_positions['e'] = scan_energy
if scan_energy.shape[0] >= 2:
scan_mode.append('e')
if scan_theta.shape[0] >= 1:
scan_positions['t'] = scan_theta
if scan_theta.shape[0] >= 2:
scan_mode.append('t')
if scan_phi.shape[0] >= 1:
scan_positions['p'] = scan_phi
if scan_phi.shape[0] >= 2:
scan_mode.append('p')
if scan_alpha.shape[0] >= 1:
scan_positions['a'] = scan_alpha
if scan_alpha.shape[0] >= 2:
scan_mode.append('a')
return scan_mode, scan_positions
def filter_tp(data, filter):
"""
select data points from an ETPI array that match theta and phi coordinates of another ETPI array.
the matching tolerance is 0.001.
@param data ETPI-like structured numpy.ndarray (ETPI, ETPIS, ETPAI, ETPAIS).
@param filter ETPI-like structured numpy.ndarray (ETPI, ETPIS, ETPAI, ETPAIS).
only 't' and 'p' columns are used.
@return filtered data (numpy.ndarray)
copy of selected data rows from input data.
same data type as input data.
"""
# copy theta,phi into separate structured arrays
data_tp = np.zeros_like(data, dtype=[('t', '<i4'), ('p', '<i4')])
filter_tp = np.zeros_like(filter, dtype=[('t', '<i4'), ('p', '<i4')])
# multiply by 10, round to integer
data_tp['t'] = np.around(data['t'] * 10.0)
data_tp['p'] = np.around(data['p'] * 10.0)
filter_tp['t'] = np.around(filter['t'] * 10.0)
filter_tp['p'] = np.around(filter['p'] * 10.0)
# calculate intersection
idx = np.in1d(data_tp, filter_tp)
result = data[idx]
return result
def interpolate_hemi_scan(rect_tpi, hemi_tpi):
"""
interpolate a hemispherical scan from a rectangular angle scan.
the function interpolates in phi (azimuth) only.
the rectangular array must contain a matching scan line for each theta (polar angle) of the hemi scan.
this requires that the hemi scan have a linear theta axis.
@param rect_tpi TPI structured numpy.ndarray.
rectangular theta-phi scan.
each azimuthal line has the same number of points and range.
the azimuthal coordinate is monotonically increasing.
@param hemi_tpi TPI structured numpy.ndarray.
hemispherical theta-phi scan.
each theta of the hemi scan must have a matching scan line in the rectangular scan.
the array may contain additional columns (E, A, S) as long as each (theta,phi) pair is unique.
the extra columns are not altered.
@return hemi_tpi with the interpolation result in the I column.
"""
lin_theta = np.unique(hemi_tpi['t'])
for theta in lin_theta:
sel_theta = np.abs(hemi_tpi['t'] - theta) < 0.1
lin_phi = hemi_tpi['p'][sel_theta]
sel_rect_theta = np.abs(rect_tpi['t'] - theta) < 0.1
rect_phi_1d = rect_tpi['p'][sel_rect_theta]
rect_int_1d = rect_tpi['i'][sel_rect_theta]
result = np.interp(lin_phi, rect_phi_1d, rect_int_1d)
hemi_tpi['i'][sel_theta] = result
return hemi_tpi
def reshape_2d(flat_data, axis_columns, return_column='i'):
"""
reshape an ETPI-like array into a two-dimensional array according to the scan axes.
@param flat_data structured, one-dimensional numpy.ndarray with column labels.
the array must contain a rectangular scan grid.
the array must be sorted in the order of axis_labels.
@param axis_columns list of column names that designate the axes
@return the tuple (result_data, axis0, axis1), where
@arg result_data (ndarray) new two-dimensional ndarray of the scan
@arg axis0 (ndarray) scan positions along the first dimension
@arg axis1 (ndarray) scan positions along the second dimension
"""
axis0 = np.unique(flat_data[axis_columns[0]])
n0 = len(axis0)
axis1 = np.unique(flat_data[axis_columns[1]])
n1 = len(axis1)
data = np.reshape(flat_data[return_column], (n0, n1), order='C')
return data.copy(), axis0, axis1
def calc_modfunc_mean(data):
"""
calculates the modulation function using the mean value of data.
this is a simplified calculation method
which can be used if the I0 of the data does not have a strong variation.
@param data: ETPI array containing experimental or calculated intensity.
@return ETPI array containing the modulation function.
"""
scan_mode, scan_positions = detect_scan_mode(data)
modf = data.copy()
if len(scan_mode) == 1:
norm = np.mean(data['i'], dtype=np.float64)
modf = data.copy()
modf['i'] = (data['i'] - norm) / norm
elif len(scan_mode) == 2:
axis0 = scan_positions[scan_mode[0]]
n0 = len(axis0)
axis1 = scan_positions[scan_mode[1]]
n1 = len(axis1)
nd_data = np.reshape(data['i'], (n0, n1), order='C')
prof0 = np.mean(nd_data, axis=1, dtype=np.float64)
norm0 = np.mean(prof0, dtype=np.float64)
nd_modf = (nd_data - norm0) / norm0
modf['i'] = np.ravel(nd_modf, order='C')
else:
logger.error('unsupported scan in calc_modfunc_mean: {0}'.format(scan_mode))
return modf
def calc_modfunc_loess(data):
"""
calculate the modulation function using LOESS (locally weighted regression) smoothing.
the modulation function of I(x) is (I(x) - S(x)) / S(x)
where the array S(x) is a LOESS-smoothed copy of I(x).
this function uses true multi-dimensional LOESS smoothing,
in the same way as Igor's Loess operation.
this function uses the LOESS algorithm implemented by
William S. Cleveland, Eric Grosse, Ming-Jen Shyu, dated 18 August 1992.
the code and the python interface are included in the loess package.
@param data structured numpy.ndarray in EI, ETPI, or ETPAI format.
can contain a one- or multi-dimensional scan.
the algorithm does not require any specific scan mode or order
(no rectangular grid, no particular scan hierarchy, no sorting).
if data contains a hemispherical scan, the phi dimension is ignored,
i.e. the function effectively applies a phi-average.
the modulation function is calculated for the finite-valued scan points.
NaNs are ignored and do not affect the finite values.
@return copy of the data array with the modulation function in the 'i' column.
@todo is a fixed smoothing factor of 0.5 okay?
"""
sel = np.isfinite(data['i'])
_data = data[sel]
modf = data.copy()
if _data.shape[0]:
scan_mode, __ = detect_scan_mode(_data)
if 't' in scan_mode and 'p' in scan_mode:
scan_mode.remove('p')
lo = loess.loess_struct(_data.shape[0], len(scan_mode))
factors = [_data[axis] for axis in scan_mode]
lo.set_x(np.hstack(tuple(factors)))
lo.set_y(_data['i'])
lo.model.span = 0.5
loess.loess(lo)
modf['i'][sel] = lo.get_fitted_residuals() / lo.get_fitted_values()
else:
modf['i'] = np.nan
return modf
def rfactor(experiment, theory):
"""
calculate the R-factor of a calculated modulation function.
if the sigma column is present in experiment and non-zero,
the R-factor terms are weighted by 1/sigma**2.
the input arrays must have the same shape and the coordinate columns must be identical (they are ignored).
the array elements are compared element-by-element.
terms having NaN intensity are ignored.
@param experiment: ETPI, ETPIS, ETPAI or ETPAIS array containing the experimental modulation function.
@param theory: ETPI or ETPAI array containing the calculated modulation functions.
@return scalar R-factor in the range from 0.0 to 2.0.
@raise ValueError if the function fails (e.g. division by zero or all elements non-finite).
"""
sel = np.logical_and(np.isfinite(theory['i']), np.isfinite(experiment['i']))
theory = theory[sel]
experiment = experiment[sel]
if ('s' in experiment.dtype.names) and (experiment['s'].min()) > 0.0:
wgts = 1.0 / experiment['s'] ** 2
else:
wgts = 1.0
difs = wgts * (experiment['i'] - theory['i']) ** 2
sums = wgts * (experiment['i'] ** 2 + theory['i'] ** 2)
sum1 = difs.sum(dtype=np.float64)
sum2 = sums.sum(dtype=np.float64)
return sum1 / sum2
def scaled_rfactor(scale, experiment, weights, theory):
"""
calculate the R-factor of a modulation function against the measurement with scaled amplitude.
this function allows to apply a scaling factor to the experimental function and returns the R-factor.
this is useful if the amplitudes of the two functions do not match due to systematic effects
of the calculation or the measurement.
this function is used by optimize_rfactor() as a scipy.optimize.least_squares optimization function,
which requires a specific signature.
NaNs will propagate to the final result.
math exceptions are not handled.
@param scale: scaling factor (> 0).
the experimental modulation function is multiplied by this parameter.
< 1 (> 1) decreases (increases) the experimental amplitude.
the R factor is calculated using the scaled modulation function.
@param experiment: numpy.ndarray containing the experimental modulation function
@param weights: numpy.ndarray containing the experimental weights
@param theory: numpy.ndarray containing the theoretical modulation function
@return: scalar R-factor in the range from 0.0 to 2.0.
nan if any element of the function arguments is nan.
@raise ValueError if all experiments and theory values or all weights are zero.
"""
difs = weights * (scale * experiment - theory) ** 2
sums = weights * (scale ** 2 * experiment ** 2 + theory ** 2)
sum1 = difs.sum(dtype=np.float64)
sum2 = sums.sum(dtype=np.float64)
return sum1 / sum2
def optimize_rfactor(experiment, theory):
"""
calculate the R-factor of a calculated modulation function against the measurement, adjusting their amplitude.
if the sigma column is present in experiment and non-zero,
the R-factor terms are weighted by 1/sigma**2.
this function varies the scale of the experimental function and returns the minimum R-factor.
this is useful if the amplitudes of the two functions do not match due to systematic effects
of the calculation or the measurement.
the optimization is done in a scipy.optimize.least_squares optimization of the scaled_rfactor() function.
the initial guess of the scaling factor is 0.7, the constraining boundaries are 1/10 and 10.
the input arrays must have the same shape and the coordinate columns must be identical (they are ignored).
the array elements are compared element-by-element.
terms having NaN intensity are ignored.
@param experiment: ETPI, ETPIS, ETPAI or ETPAIS array containing the experimental modulation function.
@param theory: ETPI or ETPAI array containing the calculated modulation functions.
@return scalar R-factor in the range from 0.0 to 2.0.
@raise ValueError if the optimization fails (e.g. division by zero or all elements non-finite).
"""
sel = np.logical_and(np.isfinite(theory['i']), np.isfinite(experiment['i']))
theory = theory[sel]
experiment = experiment[sel]
if ('s' in experiment.dtype.names) and (experiment['s'].min() > 0.0):
wgts = 1.0 / experiment['s'] ** 2
else:
wgts = np.ones_like(experiment['i'])
result = so.least_squares(scaled_rfactor, 0.7, bounds=(0.1, 10.0), args=(experiment['i'], wgts, theory['i']))
result_r = scaled_rfactor(result.x, experiment['i'], wgts, theory['i'])
return result_r
def alpha_average(data):
"""
average I(alpha, theta, phi) over alpha.
@param data structured numpy.ndarray in ETPAI or ETPAIS format with a non-singular alpha dimension.
@return resulting ETPI or ETPIS data array.
"""
scan_mode, scan_positions = detect_scan_mode(data)
result = data.copy()
if len(scan_mode) == 2 and scan_mode[1] == 'a':
axis0 = scan_positions[scan_mode[0]]
n0 = len(axis0)
axis1 = scan_positions[scan_mode[1]]
n1 = len(axis1)
nd_data = np.reshape(data, (n0, n1), order='C')
nd_result = nd_data[:, 0]
names = list(nd_data.dtype.names)
names.remove('a')
for name in names:
nd_result[name] = np.mean(nd_data[name], axis=1, dtype=np.float64)
result = nd_result[names]
else:
logger.error('unsupported scan in alpha_average: {0}'.format(scan_mode))
return result
def phi_average(data):
"""
average I(theta, phi) over phi.
@param data TPI-like structured numpy.ndarray containing a hemispherical scan.
@return resulting TI or TIS data array.
"""
scan_mode, scan_positions = detect_scan_mode(data)
result = data.copy()
if scan_mode == ['t', 'p']:
t_axis = np.unique(scan_positions['t'])
nt = len(t_axis)
names = list(data.dtype.names)
names.remove('p')
dtype = [(name, data.dtype[name].str) for name in names]
result = create_data((nt), dtype=dtype)
for i,t in enumerate(t_axis):
sel = np.abs(scan_positions['t'] - t) < 0.01
for name in names:
result[name][i] = np.mean(data[name][sel], dtype=np.float64)
else:
logger.error('unsupported scan in phi_average: {0}'.format(scan_mode))
return result
def alpha_mirror_average(data):
"""
calculate the average of I(alpha, theta, phi) and I(-alpha, theta, phi).
@param data structured numpy.ndarray in ETPAI or ETPAIS format.
for each (alpha, theta, phi) the array must contain a corresponding (-alpha, theta, phi)
within a tolerance of 0.5 degrees in alpha. otherwise, a warning is issued.
@return resulting data array, same shape as input.
the array is sorted.
"""
result1 = data.copy()
sort_data(result1)
result2 = data.copy()
try:
result2['a'] = -result2['a']
sort_data(result2)
except ValueError:
pass
if np.allclose(result1['a'], result2['a'], atol=0.5):
result1['i'] = (result1['i'] + result2['i']) / 2.0
try:
result1['s'] = np.sqrt(result1['s'] ** 2 + result2['s'] ** 2) / 2.0
except ValueError:
pass
else:
logger.warning('asymmetric alpha scan. skipping alpha mirror average.')
return result1

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"""
@package pmsco.dispatch
calculation dispatcher.
@author Matthias Muntwiler
@copyright (c) 2015 by Paul Scherrer Institut @n
Licensed under the Apache License, Version 2.0 (the "License"); @n
you may not use this file except in compliance with the License.
You may obtain a copy of the License at
http://www.apache.org/licenses/LICENSE-2.0
"""
from __future__ import division
import os
import os.path
import datetime
import signal
import collections
import copy
import logging
from mpi4py import MPI
from helpers import BraceMessage as BMsg
logger = logging.getLogger(__name__)
# messages sent from master to slaves
## master sends new assignment
## the message is a dictionary of model parameters
TAG_NEW_TASK = 1
## master calls end of calculation
## the message is empty
TAG_FINISH = 2
# messages sent from slaves to master
## slave reports new result
## the message is a dictionary of model parameters and results
TAG_NEW_RESULT = 1
## slave confirms end of calculation
## currently not used
TAG_FINISHED = 2
## slave has encountered an error, result is invalid
## the message contains the original task message
TAG_INVALID_RESULT = 3
## slave has encountered an error and is aborting
## the message is empty
TAG_ERROR_ABORTING = 4
CalcID = collections.namedtuple('CalcID', ['model', 'scan', 'sym', 'emit', 'region'])
class CalculationTask(object):
"""
identifies a calculation task by index and model parameters.
given an object of this class, the project must be able to:
* produce calculation parameters,
* produce a cluster,
* gather results.
a calculation task is identified by:
@arg @c id.model structure number or iteration (handled by the mode module)
@arg @c id.scan scan number (handled by the project)
@arg @c id.sym symmetry number (handled by the project)
@arg @c id.emit emitter number (handled by the project)
@arg @c id.region region number (handled by the region handler)
specified members must be greater or equal to zero.
-1 is the wildcard which is used in parent tasks,
where, e.g., no specific symmetry is chosen.
the root task has the ID (-1, -1, -1, -1).
"""
## @var id (CalcID)
# named tuple CalcID containing the 4-part calculation task identifier.
## @var parent_id (CalcID)
# named tuple CalcID containing the task identifier of the parent task.
## @var model (dict)
# dictionary containing the model parameters of the task.
#
# this is typically initialized to the parameters of the parent task,
# and varied at the level where the task ID was produced.
## @var file_root (string)
# file name without extension and index.
## @var file_ext (string)
# file name extension including dot.
#
# the extension is set by the scattering code interface.
# it must be passed back up the hierarchy.
## @var result_filename (string)
# name of the ETPI or ETPAI file that contains the result (intensity) data.
#
# this member is filled at the end of the calculation by MscoProcess.calc().
# the filename can be constructed given the base name, task ID, and extension.
# since this may be tedious, the filename must be returned here.
## @var modf_filename (string)
# name of the ETPI or ETPAI file that contains the resulting modulation function.
## @var time (timedelta)
# execution time of the task.
#
# execution time is measured as wall time of a single calculation.
# in parent tasks, execution time is the sum of the children's execution time.
#
# this information may be used to plan the end of the program run or for statistics.
## @var files (dict)
# files generated by the task and their category
#
# dictionary key is the file name,
# value is the file category, e.g. 'cluster', 'phase', etc.
#
# this information is used to automatically clean up unnecessary data files.
## @var region (dict)
# scan positions to substitute the ones from the original scan.
#
# this is used to distribute scans over multiple calculator processes,
# cf. e.g. @ref EnergyRegionHandler.
#
# dictionary key must be the scan dimension 'e', 't', 'p', 'a'.
# the value is a numpy.ndarray containing the scan positions.
#
# the dictionary can be empty if the original scan shall be calculated at once.
def __init__(self):
"""
create a new calculation task instance with all members equal to zero (root task).
"""
self.id = CalcID(-1, -1, -1, -1, -1)
self.parent_id = self.id
self.model = {}
self.file_root = ""
self.file_ext = ""
self.result_filename = ""
self.modf_filename = ""
self.result_valid = False
self.time = datetime.timedelta()
self.files = {}
self.region = {}
def __eq__(self, other):
"""
consider two tasks equal if they have the same ID.
EXPERIMENTAL
not clear whether this is a good idea.
we want this equality because the calculation may modify a task to return results.
yet, it should be considered the same task.
e.g., we want to find the task in the original task list.
"""
return isinstance(other, self.__class__) and self.id == other.id
def __hash__(self):
"""
the hash depends on the ID only.
"""
return hash(self.id)
def get_mpi_message(self):
"""
convert the task data to a format suitable for an MPI message.
mpi4py does not properly pickle objects.
we need to convert our data to basic types.
@return: (dict)
"""
msg = vars(self)
msg['id'] = self.id._asdict()
msg['parent_id'] = self.parent_id._asdict()
return msg
def set_mpi_message(self, msg):
"""
set object attributes from MPI message.
@param msg: message created by get_mpi_message()
@return: None
"""
if isinstance(msg['id'], dict):
msg['id'] = CalcID(**msg['id'])
if isinstance(msg['parent_id'], dict):
msg['parent_id'] = CalcID(**msg['parent_id'])
for k, v in msg.iteritems():
self.__setattr__(k, v)
def format_filename(self, **overrides):
"""
format input or output file name including calculation index.
@param overrides optional keyword arguments override object fields.
the following keywords are handled: @c root, @c model, @c scan, @c sym, @c emit, @c region, @c ext.
@return a string consisting of the concatenation of the base name, the ID, and the extension.
"""
parts = {}
parts['root'] = self.file_root
parts['model'] = self.id.model
parts['scan'] = self.id.scan
parts['sym'] = self.id.sym
parts['emit'] = self.id.emit
parts['region'] = self.id.region
parts['ext'] = self.file_ext
for key in overrides.keys():
parts[key] = overrides[key]
filename = "{root}_{model}_{scan}_{sym}_{emit}_{region}{ext}".format(**parts)
return filename
def copy(self):
"""
create a copy of the task.
@return: new independent CalculationTask with the same attributes as the original one.
"""
return copy.deepcopy(self)
def change_id(self, **kwargs):
"""
change the ID of the task.
@param kwargs: keyword arguments to change specific parts of the ID.
@note instead of changing all parts of the ID, you may simply assign a new CalcID to the id member.
"""
self.id = self.id._replace(**kwargs)
def add_task_file(self, name, category):
"""
register a file that was generated by the calculation task.
this information is used to automatically clean up unnecessary data files.
@param name: file name (optionally including a path).
@param category: file category, e.g. 'cluster', 'phase', etc.
@return: None
"""
self.files[name] = category
def rename_task_file(self, old_filename, new_filename):
"""
rename a file.
update the file list after a file was renamed.
the method silently ignores if old_filename is not listed.
@param old_filename: old file name
@param new_filename: new file name
@return: None
"""
try:
self.files[new_filename] = self.files[old_filename]
del self.files[old_filename]
except KeyError:
logger.warning("CalculationTask.rename_task_file: could not rename file {0} to {1}".format(old_filename,
new_filename))
def remove_task_file(self, filename):
"""
remove a file from the list of generated data files.
the method silently ignores if filename is not listed.
the method removes the file from the internal list.
it does not delete the file.
@param filename: file name
@return: None
"""
try:
del self.files[filename]
except KeyError:
logger.warning("CalculationTask.remove_task_file: could not remove file {0}".format(filename))
class MscoProcess(object):
"""
code shared by MscoMaster and MscoSlave.
mainly passing project parameters, handling OS signals,
calling an MSC calculation.
"""
## @var _finishing
# if True, the task loop should not accept new tasks.
#
# the loop still waits for the results of running calculations.
## @var _running
# while True, the task loop keeps running.
#
# if False, the loop will exit just before the next iteration.
# pending tasks and running calculations will not be waited for.
#
# @attention maks sure that all calculations are finished before resetting this flag.
# higher ranked processes may not exit if they do not receive the finish message.
## @var datetime_limit (datetime.datetime)
# date and time when the calculations should finish (regardless of result)
# because the process may get killed by the scheduler after this time.
#
# the default is 2 days after start.
def __init__(self, comm):
self._comm = comm
self._project = None
self._calculator = None
self._running = False
self._finishing = False
self.stop_signal = False
self.datetime_limit = datetime.datetime.now() + datetime.timedelta(days=2)
def setup(self, project):
self._project = project
self._calculator = project.calculator_class()
self._running = False
self._finishing = False
self.stop_signal = False
try:
# signal handlers
signal.signal(signal.SIGTERM, self.receive_signal)
signal.signal(signal.SIGUSR1, self.receive_signal)
signal.signal(signal.SIGUSR2, self.receive_signal)
except AttributeError:
pass
except ValueError:
pass
if project.timedelta_limit:
self.datetime_limit = datetime.datetime.now() + project.timedelta_limit
# noinspection PyUnusedLocal
def receive_signal(self, signum, stack):
"""
sets the self.stop_signal flag,
which will terminate the optimization process
as soon as all slaves have finished their calculation.
"""
self.stop_signal = True
def run(self):
pass
def cleanup(self):
"""
clean up after all calculations.
this method calls the clean up function of the project.
@return: None
"""
self._project.cleanup()
def calc(self, task):
"""
execute a single calculation.
* create the cluster and parameter objects.
* export the cluster for reference.
* choose the scan file.
* specify the output file name.
* call the calculation program.
* set task.result_filename, task.file_ext, task.time.
the function checks for some obvious errors, and skips the calculation if an error is detected, such as:
* missing atoms or emitters in the cluster.
@param task (CalculationTask) calculation task and identifier.
"""
s_model = str(task.model)
s_id = str(task.id)
logger.info("calling calculation %s", s_id)
logger.info("model %s", s_model)
start_time = datetime.datetime.now()
# create parameter and cluster structures
clu = self._project.cluster_generator.create_cluster(task.model, task.id)
par = self._project.create_params(task.model, task.id)
# generate file names
output_file = task.format_filename(ext="")
# determine scan range
scan = self._project.scans[task.id.scan]
if task.region:
scan = scan.copy()
try:
scan.energies = task.region['e']
logger.debug(BMsg("substitute energy region"))
except KeyError:
pass
try:
scan.thetas = task.region['t']
logger.debug(BMsg("substitute theta region"))
except KeyError:
pass
try:
scan.phis = task.region['p']
logger.debug(BMsg("substitute phi region"))
except KeyError:
pass
try:
scan.alphas = task.region['a']
logger.debug(BMsg("substitute alpha region"))
except KeyError:
pass
# check parameters and call the msc program
if clu.get_atom_count() < 2:
logger.error("empty cluster in calculation %s", s_id)
task.result_valid = False
elif clu.get_emitter_count() < 1:
logger.error("no emitters in cluster of calculation %s.", s_id)
task.result_valid = False
else:
files = self._calculator.check_cluster(clu, output_file)
task.files.update(files)
task.result_filename, files = self._calculator.run(par, clu, scan, output_file)
(root, ext) = os.path.splitext(task.result_filename)
task.file_ext = ext
task.result_valid = True
task.files.update(files)
task.time = datetime.datetime.now() - start_time
return task
class MscoMaster(MscoProcess):
"""
MscoMaster process for MSC calculations.
This class implements the main loop of the master (rank 0) process.
It sends calculation commands to the slaves, and dispatches the results
to the appropriate post-processing modules.
if there is only one process, the MscoMaster executes the calculations sequentially.
"""
## @var _pending_tasks (OrderedDict)
# CalculationTask objects of pending calculations.
# the dictionary keys are the task IDs.
## @var _running_tasks
# CalculationTask objects of currently running calculations.
# the dictionary keys are the task IDs.
## @var _complete_tasks
# CalculationTask objects of complete calculations.
#
# calculations are removed from the list when they are passed to the result handlers.
# the dictionary keys are the task IDs.
## @var _slaves
# total number of MPI slave ranks = number of calculator slots
## @var _idle_ranks
# list of ranks which are waiting to receive a task.
#
# list of int, default = []
## @var max_calculations
# maximum number of calculations
#
# if this limit is exceeded, the optimization will stop.
# the limit is meant to catch irregular situations such as run-time calculation errors or infinite loops.
## @var _calculations
# number of dispatched calculations
#
# if this number exceeds the @ref max_calculations, the optimization will stop.
## @var _running_slaves
# number of running slave ranks
#
# keeps track of active (idle or busy) slave ranks.
# it is used to make sure (if possible) that all slave tasks have finished before the master quits.
# the number is decremented when a slave quits due to an error or when the master sends a finish message.
## @var _min_queue_len
# if the queue length drops below this number, the dispatcher asks for the next round of tasks.
## @var _model_done
# (bool) True if the model handler did returned an empty list of new tasks.
## @var _root_task
# (CalculationTask) root calculation task
#
# this is the root of the calculation tasks tree.
# it defines the initial model and the output file name.
# it is passed to the model handler during the main loop.
# @var _model_handler
# (ModelHandler) model handler instance
# @var _scan_handler
# (ScanHandler) scan handler instance
# @var _symmetry_handler
# (SymmetryHandler) symmetry handler instance
# @var _emitter_handler
# (EmitterHandler) emitter handler instance
# @var _region_handler
# (RegionHandler) region handler instance
def __init__(self, comm):
super(MscoMaster, self).__init__(comm)
self._pending_tasks = collections.OrderedDict()
self._running_tasks = collections.OrderedDict()
self._complete_tasks = collections.OrderedDict()
self._slaves = self._comm.Get_size() - 1
self._idle_ranks = []
self.max_calculations = 1000000
self._calculations = 0
self._running_slaves = 0
self._model_done = False
self._min_queue_len = self._slaves + 1
self._root_task = None
self._model_handler = None
self._scan_handler = None
self._symmetry_handler = None
self._emitter_handler = None
self._region_handler = None
def setup(self, project):
"""
initialize the process, handlers, root task, slave counting.
this method initializes the run-time attributes of the master process,
particularly the attributes that depend on the project.
it creates the root calculation task with the initial model defined by the project.
it creates and initializes the task handler objects according to the handler classes defined by the project.
the method notifies the handlers of the number of available slave processes (slots).
some of the tasks handlers adjust their branching according to the number of slots.
this mechanism may be used to balance the load between the task levels.
however, the current implementation is very coarse in this respect.
it advertises all slots to the model handler but a reduced number to the remaining handlers
depending on the operation mode.
the region handler receives a maximum of 4 slots except in single calculation mode.
in single calculation mode, all slots can be used by all handlers.
"""
super(MscoMaster, self).setup(project)
logger.debug("master entering setup")
self._running_slaves = self._slaves
self._idle_ranks = range(1, self._running_slaves + 1)
self._root_task = CalculationTask()
self._root_task.file_root = project.output_file
self._root_task.model = project.create_domain().start
self._model_handler = project.handler_classes['model']()
self._scan_handler = project.handler_classes['scan']()
self._symmetry_handler = project.handler_classes['symmetry']()
self._emitter_handler = project.handler_classes['emitter']()
self._region_handler = project.handler_classes['region']()
self._model_handler.datetime_limit = self.datetime_limit
slaves_adj = max(self._slaves, 1)
self._model_handler.setup(project, slaves_adj)
if project.mode != "single":
slaves_adj = max(slaves_adj / 2, 1)
self._scan_handler.setup(project, slaves_adj)
self._symmetry_handler.setup(project, slaves_adj)
self._emitter_handler.setup(project, slaves_adj)
if project.mode != "single":
slaves_adj = min(slaves_adj, 4)
self._region_handler.setup(project, slaves_adj)
def run(self):
"""
main loop.
calls slaves, accept and dispatches results.
setup() must be called before, cleanup() after.
"""
self._running = True
self._calculations = 0
logger.debug("master entering main loop")
# main task loop
while self._running:
logger.debug("new iteration of master main loop")
self._create_tasks()
self._dispatch_results()
if self._finishing:
self._dispatch_finish()
else:
self._dispatch_tasks()
self._receive_result()
self._check_finish()
logger.debug("master exiting main loop")
self._running = False
def cleanup(self):
logger.debug("master entering cleanup")
self._region_handler.cleanup()
self._emitter_handler.cleanup()
self._symmetry_handler.cleanup()
self._scan_handler.cleanup()
self._model_handler.cleanup()
super(MscoMaster, self).cleanup()
def _dispatch_results(self):
"""
pass results through the post-processing modules.
"""
logger.debug("dispatching results of %u tasks", len(self._complete_tasks))
while self._complete_tasks:
__, task = self._complete_tasks.popitem(last=False)
logger.debug("passing task %s to region handler", str(task.id))
task = self._region_handler.add_result(task)
if task:
logger.debug("passing task %s to emitter handler", str(task.id))
task = self._emitter_handler.add_result(task)
if task:
logger.debug("passing task %s to symmetry handler", str(task.id))
task = self._symmetry_handler.add_result(task)
if task:
logger.debug("passing task %s to scan handler", str(task.id))
task = self._scan_handler.add_result(task)
if task:
logger.debug("passing task %s to model handler", str(task.id))
task = self._model_handler.add_result(task)
if task:
logger.debug("root task %s complete", str(task.id))
self._finishing = True
def _create_tasks(self):
"""
have the model handler generate the next round of top-level calculation tasks.
the method calls the model handler repeatedly
until the pending tasks queue is filled up
to more than the minimum queue length.
@return: None
"""
logger.debug("creating new tasks from root")
while len(self._pending_tasks) < self._min_queue_len:
tasks = self._model_handler.create_tasks(self._root_task)
logger.debug("model handler returned %u new tasks", len(tasks))
if not tasks:
self._model_done = True
break
for task in tasks:
self.add_model_task(task)
def _dispatch_tasks(self):
"""
send pending tasks to available slaves or master.
if there is only one process, the master executes one task, and returns.
"""
logger.debug("dispatching tasks to calculators")
if self._slaves > 0:
while not self._finishing:
try:
rank = self._idle_ranks.pop(0)
except IndexError:
break
try:
__, task = self._pending_tasks.popitem(last=False)
except KeyError:
self._idle_ranks.append(rank)
break
else:
logger.debug("assigning task %s to rank %u", str(task.id), rank)
self._running_tasks[task.id] = task
self._comm.send(task.get_mpi_message(), dest=rank, tag=TAG_NEW_TASK)
self._calculations += 1
else:
if not self._finishing:
try:
__, task = self._pending_tasks.popitem(last=False)
except KeyError:
pass
else:
logger.debug("executing task %s in master process", str(task.id))
self.calc(task)
self._calculations += 1
self._complete_tasks[task.id] = task
def _dispatch_finish(self):
"""
send all slave ranks a finish message.
"""
logger.debug("dispatch finish message to %u slaves", len(self._idle_ranks))
while self._idle_ranks:
rank = self._idle_ranks.pop()
logger.debug("send finish tag to rank %u", rank)
self._comm.send(None, dest=rank, tag=TAG_FINISH)
self._running_slaves -= 1
def _receive_result(self):
"""
wait for a message from another rank and process it.
"""
if self._running_slaves > 0:
logger.debug("waiting for calculation result")
s = MPI.Status()
data = self._comm.recv(source=MPI.ANY_SOURCE, tag=MPI.ANY_TAG, status=s)
if s.tag == TAG_NEW_RESULT:
task_id = self._accept_task_done(data)
self._idle_ranks.append(s.source)
logger.debug(BMsg("received result of task {0} from rank {1}", task_id, s.source))
elif s.tag == TAG_INVALID_RESULT:
task_id = self._accept_task_done(data)
self._idle_ranks.append(s.source)
logger.error(BMsg("received invalid result of task {0} from rank {1}", task_id, s.source))
elif s.tag == TAG_ERROR_ABORTING:
self._finishing = True
self._running_slaves -= 1
task_id = self._accept_task_done(data)
logger.error(BMsg("received abort signal from rank {1}", task_id, s.source))
def _accept_task_done(self, data):
"""
check the return message from a slave process and mark the task done.
if the message contains complete data of a running task, the corresponding CalculationTask object is returned.
@param data: a dictionary that can be imported into a CalculationTask object by the set_mpi_message() method.
@return: task ID (CalcID type) if the message contains the complete identification of a pending task,
None if the ID cannot be determined or is not in the list of running tasks.
"""
try:
task = CalculationTask()
task.set_mpi_message(data)
del self._running_tasks[task.id]
self._complete_tasks[task.id] = task
task_id = task.id
except (TypeError, IndexError, KeyError):
task_id = None
return task_id
def _check_finish(self):
"""
check whether the task loop is finished.
the task loop is finished on any of the following conditions:
* there are no pending or running tasks,
* a file named "finish_pmsco" exists in the working directory,
* a SIGUSR1, SIGUSR2, or SIGTERM signal was received,
* self.datetime_limit is exceeded, or
* self.max_calculations is exceeded.
self._finishing is set if any of these conditions is fulfilled.
self._running is reset if self._finishing is set and no calculation tasks are running.
@return: self._finishing
"""
if not self._finishing and (self._model_done and not self._pending_tasks and not self._running_tasks):
logger.info("finish: model handler is done")
self._finishing = True
if not self._finishing and (self._calculations >= self.max_calculations):
logger.warning("finish: max. calculations (%u) exeeded", self.max_calculations)
self._finishing = True
if not self._finishing and self.stop_signal:
logger.info("finish: stop signal received")
self._finishing = True
if not self._finishing and (datetime.datetime.now() > self.datetime_limit):
logger.warning("finish: time limit exceeded")
self._finishing = True
if not self._finishing and os.path.isfile("finish_pmsco"):
logger.info("finish: finish_pmsco file detected")
self._finishing = True
if self._finishing and not self._running_slaves and not self._running_tasks:
logger.info("finish: all calculations finished")
self._running = False
return self._finishing
def add_model_task(self, task):
"""
add a new model task including all of its children to the task queue.
@param task (CalculationTask) task identifier and model parameters.
"""
scan_tasks = self._scan_handler.create_tasks(task)
for scan_task in scan_tasks:
sym_tasks = self._symmetry_handler.create_tasks(scan_task)
for sym_task in sym_tasks:
emitter_tasks = self._emitter_handler.create_tasks(sym_task)
for emitter_task in emitter_tasks:
region_tasks = self._region_handler.create_tasks(emitter_task)
for region_task in region_tasks:
self._pending_tasks[region_task.id] = region_task
class MscoSlave(MscoProcess):
"""
MscoSlave process for MSC calculations.
This class implements the main loop of a slave (rank > 0) process.
It waits for assignments from the master process,
and runs one calculation after the other.
"""
## @var _errors
# number of errors (exceptions) encountered in calculation tasks.
#
# typically, a task is aborted when an exception is encountered.
def __init__(self, comm):
super(MscoSlave, self).__init__(comm)
self._errors = 0
self._max_errors = 5
def run(self):
"""
Waits for messages from the master and dispatches tasks.
"""
logger.debug("slave entering main loop")
s = MPI.Status()
self._running = True
while self._running:
logger.debug("waiting for message")
data = self._comm.recv(source=0, tag=MPI.ANY_TAG, status=s)
if s.tag == TAG_NEW_TASK:
logger.debug("received new task")
self.accept_task(data)
elif s.tag == TAG_FINISH:
logger.debug("received finish message")
self._running = False
logger.debug("slave exiting main loop")
def accept_task(self, data):
"""
Executes a calculation task and returns the result to the master.
if a recoverable exception (math, value and key errors) occurs,
the method catches the exception but sends a failure message to the master.
if exceptions occur repeatedly, the slave aborts and sends an abort message to the master.
@param data: task message received from MPI.
"""
task = CalculationTask()
task.set_mpi_message(data)
logger.debug(BMsg("executing task {0} in slave process", task.id))
try:
result = self.calc(task)
self._errors = 0
except (ValueError, ArithmeticError, LookupError):
logger.exception(BMsg("unhandled exception in calculation task {0}", task.id))
self._errors += 1
if self._errors <= self._max_errors:
self._comm.send(data, dest=0, tag=TAG_INVALID_RESULT)
else:
logger.error("too many exceptions, aborting")
self._running = False
self._comm.send(data, dest=0, tag=TAG_ERROR_ABORTING)
else:
logger.debug(BMsg("sending result of task {0} to master", result.id))
self._comm.send(result.get_mpi_message(), dest=0, tag=TAG_NEW_RESULT)
def run_master(mpi_comm, project):
"""
initialize and run the master calculation loop.
a MscoMaster object is created.
the MscoMaster executes the calculation loop and dispatches the tasks.
this function must be called in the MPI rank 0 process only.
if an unhandled exception occurs, this function aborts the MPI communicator, killing all MPI processes.
the caller will not have a chance to handle the exception.
@param mpi_comm: MPI communicator (mpi4py.MPI.COMM_WORLD).
@param project: project instance (sub-class of project.Project).
"""
try:
master = MscoMaster(mpi_comm)
master.setup(project)
master.run()
master.cleanup()
except (SystemExit, KeyboardInterrupt):
mpi_comm.Abort()
raise
except Exception:
logger.exception("unhandled exception in master calculation loop.")
mpi_comm.Abort()
raise
def run_slave(mpi_comm, project):
"""
initialize and run the slave calculation loop.
a MscoSlave object is created.
the MscoSlave accepts tasks from rank 0 and runs the calculations.
this function must be called in MPI rank > 0 processes.
if an unhandled exception occurs, the slave process terminates.
unless it is a SystemExit or KeyboardInterrupt (where we expect that the master also receives the signal),
the MPI communicator is aborted, killing all MPI processes.
@param mpi_comm: MPI communicator (mpi4py.MPI.COMM_WORLD).
@param project: project instance (sub-class of project.Project).
"""
try:
slave = MscoSlave(mpi_comm)
slave.setup(project)
slave.run()
slave.cleanup()
except (SystemExit, KeyboardInterrupt):
raise
except Exception:
logger.exception("unhandled exception in slave calculation loop.")
mpi_comm.Abort()
raise
def run_calculations(project):
"""
initialize and run the main calculation loop.
depending on the MPI rank, the function branches into run_master() (rank 0) or run_slave() (rank > 0).
@param project: project instance (sub-class of project.Project).
"""
mpi_comm = MPI.COMM_WORLD
mpi_rank = mpi_comm.Get_rank()
if mpi_rank == 0:
logger.debug("MPI rank %u setting up master loop", mpi_rank)
run_master(mpi_comm, project)
else:
logger.debug("MPI rank %u setting up slave loop", mpi_rank)
run_slave(mpi_comm, project)

3
pmsco/edac/.gitignore vendored Normal file
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edac.py
edac_wrap.cxx
revision.py

1
pmsco/edac/__init__.py Normal file
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@ -0,0 +1 @@
__author__ = 'muntwiler_m'

7
pmsco/edac/edac.i Normal file
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@ -0,0 +1,7 @@
/* EDAC interface for other programs */
%module edac
%{
extern int run_script(char *scriptfile);
%}
extern int run_script(char *scriptfile);

130
pmsco/edac/edac_all.patch Normal file
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*** /home/muntwiler_m/mnt/pearl_data/software/edac/edac_all.cpp 2011-04-14 23:38:44.000000000 +0200
--- edac_all.cpp 2016-02-11 12:15:45.322049772 +0100
***************
*** 10117,10122 ****
--- 10117,10123 ----
void scan_imfp(char *name);
void scan_imfp(FILE *fout);
numero iimfp_TPP(numero kr);
+ numero iimfp_SD(numero kr);
numero TPP_rho, TPP_Nv, TPP_Ep, TPP_Eg;
numero screening_length;
int scattering_so;
***************
*** 10230,10235 ****
--- 10231,10237 ----
int n_th;
int n_fi;
+ int n_ang;
numero *th, *fi;
numero *th_out,
***************
*** 10239,10244 ****
--- 10241,10247 ----
void free(void);
void init_th(numero thi, numero thf, int nth);
void init_phi(numero fii, numero fif, int nfi);
+ void read_angles(FILE *fin, char *my_file);
void init_refraction(
numero refraction);
void init_transmission(
***************
*** 12485,12490 ****
--- 12488,12494 ----
else {
kr=sqrt(sqr(calc.k[ik])+2*V0);
if(iimfp_flag==0) ki=iimfp.val(kr)/2;
+ else if(iimfp_flag==3) ki=iimfp_SD(kr)/2;
else ki=iimfp_TPP(kr)/2;
set_k(complex(kr,ki));
} } else if(calc.k_flag==2) set_k(calc.kc[ik]);
***************
*** 12507,12512 ****
--- 12511,12522 ----
numero imfp=E/(TPP_Ep*TPP_Ep*(beta*log(gamma*E)-C/E+D/(E*E)))/a0_au;
return 1/imfp;
}
+ numero propagation::iimfp_SD(numero kr)
+ {
+ numero E=sqr(kr)/2*au_eV;
+ numero imfp = (1.43e3/sqr(E) + 0.54*sqrt(E))/a0_au;
+ return 1/imfp;
+ }
void propagation::scan_imfp(char *name)
{
FILE *fout=NULL;
***************
*** 13202,13208 ****
}
final_state::final_state(void)
{
! n_th=n_fi=0;
n_1=n_2=0;
Ylm0_th_flag=Ylm0_fi_flag=0;
mesh_flag=0;
--- 13212,13218 ----
}
final_state::final_state(void)
{
! n_th=n_fi=n_ang=0;
n_1=n_2=0;
Ylm0_th_flag=Ylm0_fi_flag=0;
mesh_flag=0;
***************
*** 13233,13238 ****
--- 13243,13271 ----
if(n_fi==1) fi[0]=fii;
else for(j=0; j<n_fi; j++) fi[j]=fii+j*(fif-fii)/(n_fi-1);
} }
+ void final_state::read_angles(FILE *fin, char *my_file)
+ {
+ FILE *fang; int i, nang;
+ if(!strcmpC(my_file,"inline")) fang=fin;
+ else fang=open_file(foutput,my_file,"r");
+ nang=read_int(fang);
+ free_mesh();
+ if(nang>1) {
+ delete [] th; delete [] th_out; delete [] transmission; delete [] fi;
+ n_th=nang;
+ th=new numero [n_th];
+ th_out=new numero [n_th];
+ transmission=new numero [n_th];
+ n_fi=nang;
+ fi=new numero [n_fi];
+ for(i=0; i<nang; i++) {
+ th[i]=th_out[i]=read_numero(fang);
+ transmission[i]=1;
+ fi[i]=read_numero(fang);
+ }
+ }
+ if(strcmpC(my_file,"inline")) fclose(fang);
+ }
void final_state::init_refraction(numero refraction)
{
int i;
***************
*** 14743,14748 ****
--- 14776,14783 ----
|| scat.TPP_Ep<=0 || scat.TPP_Eg<0)
on_error(foutput,"(input) imfp TPP-2M", "wrong parameters");
scat.iimfp_flag=1;
+ } else if(!strcmpC(name,"SD-UC")) {
+ scat.iimfp_flag=3;
} else {
scat.read_imfp(fprog,name);
scat.iimfp_flag=0;
***************
*** 15162,15164 ****
--- 15197,15206 ----
fprintf(foutput,"That's all, folks!\n");
return 0;
}
+ int run_script(char *scriptfile)
+ {
+ particle_type=electrones;
+ init_fact();
+ electron.program(scriptfile);
+ return 0;
+ }

52
pmsco/edac/makefile Normal file
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SHELL=/bin/sh
# makefile for EDAC program and module
#
# the EDAC source code is not included in the public distribution.
# please obtain it from the original author,
# copy it to this directory,
# and apply the edac_all.patch patch before compilation.
#
# see the top-level makefile for additional information.
.SUFFIXES:
.SUFFIXES: .c .cpp .cxx .exe .f .h .i .o .py .pyf .so
.PHONY: all clean edac
FC=gfortran
FCCOPTS=
F2PY=f2py
F2PYOPTS=
CC=g++
CCOPTS=-Wno-write-strings
SWIG=swig
SWIGOPTS=
PYTHON=python
PYTHONOPTS=
all: edac
edac: edac.exe _edac.so edac.py
edac.exe: edac_all.cpp
$(CC) $(CCOPTS) -o edac.exe edac_all.cpp
edac_wrap.cxx: edac_all.cpp edac.i
$(SWIG) $(SWIGOPTS) -c++ -python edac.i
edac.py _edac.so: edac_wrap.cxx setup.py
$(PYTHON) $(PYTHONOPTS) setup.py build_ext --inplace
revision.py: _edac.so
git log --pretty=format:"code_rev = 'Code revision %h, %ad'" --date=iso -1 > $@ || echo "code_rev = 'Code revision unknown, "`date +"%F %T %z"`"'" > $@
echo "" >> revision.py
revision.txt: _edac.so edac.exe
git log --pretty=format:"Code revision %h, %ad" --date=iso -1 > $@ || echo "Code revision unknown, "`date +"%F %T %z"` > $@
echo "" >> revision.txt
clean:
rm -f *.so *.o *.exe
rm -f *_wrap.cxx
rm -f revision.py
rm -f revision.txt

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#!/usr/bin/env python
"""
setup.py file for EDAC
"""
from distutils.core import setup, Extension
edac_module = Extension('_edac',
sources=['edac_wrap.cxx', 'edac_all.cpp'],
)
setup (name = 'edac',
version = '0.1',
author = "Matthias Muntwiler",
description = """EDAC module in Python""",
ext_modules = [edac_module],
py_modules = ["edac"], requires=['numpy']
)

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"""
@package pmsco.edac_calculator
Garcia de Abajo EDAC program interface.
@author Matthias Muntwiler
@copyright (c) 2015 by Paul Scherrer Institut @n
Licensed under the Apache License, Version 2.0 (the "License"); @n
you may not use this file except in compliance with the License.
You may obtain a copy of the License at
http://www.apache.org/licenses/LICENSE-2.0
"""
from __future__ import division
import os
import logging
import math
import numpy as np
import calculator
import data as md
import cluster as mc
import edac.edac as edac
logger = logging.getLogger(__name__)
class EdacCalculator(calculator.Calculator):
def write_input_file(self, params, scan, filepath):
"""
write parameters to an EDAC input file
EDAC will calculate results on a rectangular grid.
the grid is constructed from the limits of the scan coordinates
and the number of positions in each respective dimension.
to avoid any confusion, the input scan should be rectangular with equidistant steps.
the following scans are supported:
(energy), (energy, theta), (energy, phi), (energy, alpha), (theta, phi) holo.
except for the holo scan, each scan dimension must be linear.
the holo scan is translated to a rectangular (theta, phi) scan
where theta is copied
and phi is replaced by a linear scan from the minimum to the maximum phi at 1 degree steps.
the scan type is detected from the scan file.
if alpha is defined, theta is implicitly set to normal emission! (to be generalized)
TODO: some parameters are still hard-coded.
"""
with open(filepath, "w") as f:
f.write("verbose off\n")
f.write("cluster input %s\n" % (params.cluster_file))
f.write("emitters %u l(A)\n" % (len(params.emitters)))
for em in params.emitters:
f.write("%g %g %g %u\n" % em)
#for iat in range(params.atom_types):
#pf = params.phase_file[iat]
#pf = pf.replace(".pha", ".edac.pha")
#f.write("scatterer %u %s\n" % (params.atomic_number[iat], pf))
en = scan.energies + params.work_function
en_min = en.min()
en_max = en.max()
if en.shape[0] <= 1:
en_num = 1
else:
de = np.diff(en)
de = de[de >= 0.01]
de = de.min()
en_num = int(round((en_max - en_min) / de)) + 1
if en_num != en.shape[0]:
logger.warning("energy scan length mismatch: EDAC {0}, scan {1}".format(en_num, en.shape[0]))
assert en_num < en.shape[0] * 10, \
"linearization of energy scan causes excessive oversampling {0}/{1}".format(en_num, en.shape[0])
f.write("emission energy E(eV) {en0:f} {en1:f} {nen:d}\n".format(en0=en_min, en1=en_max, nen=en_num))
if params.fixed_cluster:
th = scan.alphas
ph = np.remainder(scan.phis + 90.0, 360.0)
f.write("fixed cluster\n")
if np.abs(scan.thetas).max() > 0.0:
logger.warning("theta angle implicitly set to zero due to alpha scan.")
else:
th = np.unique(scan.thetas)
ph = scan.phis
f.write("movable cluster\n")
th_min = th.min()
th_max = th.max()
if th.shape[0] <= 1:
th_num = 1
else:
dt = np.diff(th)
dt = dt[dt >= 0.1]
dt = dt.min()
if ph.shape[0] > 1:
# hemispherical scan
if th_min < 0:
th_min = max(th_min - dt, -90.0)
else:
th_min = max(th_min - dt, 0.0)
if th_max > 0:
th_max = min(th_max + dt, 90.0)
else:
th_max = min(th_max + dt, 0.0)
th_num = int(round((th_max - th_min) / dt)) + 1
assert th_num < th.shape[0] * 10, \
"linearization of theta scan causes excessive oversampling {0}/{1}".format(th_num, th.shape[0])
f.write("beta {0}\n".format(params.polar_incidence_angle, params.azimuthal_incidence_angle))
f.write("incidence {0} {1}\n".format(params.polar_incidence_angle, params.azimuthal_incidence_angle))
f.write("emission angle theta {th0:f} {th1:f} {nth:d}\n".format(th0=th_min, th1=th_max, nth=th_num))
ph_min = ph.min()
ph_max = ph.max()
if th.shape[0] <= 1:
# azimuthal scan
ph_num = ph.shape[0]
elif ph.shape[0] <= 1:
# polar scan
ph_num = 1
else:
# hemispherical scan
dp = np.diff(ph)
dp = dp[dp >= 0.1]
dp = dp.min()
ph_min = max(ph_min - dp, 0.0)
ph_max = min(ph_max + dp, 360.0)
dt = (th_max - th_min) / (th_num - 1)
dp = min(dp, dt)
ph_num = int(round((ph_max - ph_min) / dp)) + 1
assert ph_num < ph.shape[0] * 10, \
"linearization of phi scan causes excessive oversampling {0}/{1}".format(ph_num, ph.shape[0])
f.write("emission angle phi {ph0:f} {ph1:f} {nph:d}\n".format(ph0=ph_min, ph1=ph_max, nph=ph_num))
f.write("initial state {0}\n".format(params.initial_state))
polarizations = {'H': 'LPx', 'V': 'LPy', 'L': 'LCP', 'R': 'RCP'}
f.write("polarization {0}\n".format(polarizations[params.polarization]))
f.write("muffin-tin\n")
f.write("V0 E(eV) {0}\n".format(params.inner_potential))
f.write("cluster surface l(A) {0}\n".format(params.z_surface))
f.write("imfp SD-UC\n")
f.write("temperature %g %g\n" % (params.experiment_temperature, params.debye_temperature))
f.write("iteration recursion\n")
f.write("dmax l(A) %g\n" % (params.dmax))
f.write("lmax %u\n" % (params.lmax))
f.write("orders %u " % (len(params.orders)))
for order in params.orders:
f.write("%u " % (order))
f.write("\n")
f.write("emission angle window 1\n")
f.write("scan pd %s\n" % (params.output_file))
f.write("end\n")
def run(self, params, cluster, scan, output_file):
"""
run EDAC with the given parameters and cluster.
@param params: a msc_param.Params() object with all necessary values except cluster and output files set.
@param cluster: a msc_cluster.Cluster(format=FMT_EDAC) object with all atom positions set.
@param scan: a msco_project.Scan() object describing the experimental scanning scheme.
@param output_file: base name for all intermediate and output files
@return: result_file, files_cats
"""
# set up scan
params.fixed_cluster = 'a' in scan.mode
# generate file names
base_filename = output_file
clu_filename = base_filename + ".clu"
out_filename = base_filename + ".out"
par_filename = base_filename + ".par"
dat_filename = out_filename
if params.fixed_cluster:
etpi_filename = base_filename + ".etpai"
else:
etpi_filename = base_filename + ".etpi"
# fix EDAC particularities
params.cluster_file = clu_filename
params.output_file = out_filename
params.data_file = dat_filename
params.emitters = cluster.get_emitters()
# save parameter files
logger.debug("writing cluster file %s", clu_filename)
cluster.save_to_file(clu_filename, fmt=mc.FMT_EDAC)
logger.debug("writing input file %s", par_filename)
self.write_input_file(params, scan, par_filename)
# run EDAC
logger.info("calling EDAC with input file %s", par_filename)
edac.run_script(par_filename)
# load results and save in ETPI or ETPAI format
logger.debug("importing data from output file %s", dat_filename)
result_etpi = md.load_edac_pd(dat_filename, energy=scan.energies[0] + params.work_function,
theta=scan.thetas[0], phi=scan.phis[0],
fixed_cluster=params.fixed_cluster)
result_etpi['e'] -= params.work_function
if 't' in scan.mode and 'p' in scan.mode:
hemi_tpi = scan.raw_data.copy()
hemi_tpi['i'] = 0.0
try:
hemi_tpi['s'] = 0.0
except ValueError:
pass
result_etpi = md.interpolate_hemi_scan(result_etpi, hemi_tpi)
if result_etpi.shape[0] != scan.raw_data.shape[0]:
logger.error("scan length mismatch: EDAC result: %u, scan data: %u", result_etpi.shape[0], scan.raw_data.shape[0])
logger.debug("save result to file %s", etpi_filename)
md.save_data(etpi_filename, result_etpi)
files = {clu_filename: 'input', par_filename: 'input', dat_filename: 'output',
etpi_filename: 'region'}
return etpi_filename, files

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"""
@package pmsco.files
manage files produced by pmsco.
@author Matthias Muntwiler
@copyright (c) 2016 by Paul Scherrer Institut @n
Licensed under the Apache License, Version 2.0 (the "License"); @n
you may not use this file except in compliance with the License.
You may obtain a copy of the License at
http://www.apache.org/licenses/LICENSE-2.0
"""
import os
import logging
import mpi4py
logger = logging.getLogger(__name__)
## @var FILE_CATEGORIES
# categories of generated files.
#
# these labels are used to decide which output files are kept or deleted after the calculation.
#
# each string of this set marks a category of files.
#
# @arg @c 'input' : raw input files for calculator, including cluster and phase files in custom format
# @arg @c 'output' : raw output files from calculator
# @arg @c 'phase' : phase files in portable format for report
# @arg @c 'cluster' : cluster files in portable XYZ format for report
# @arg @c 'log' : log files
# @arg @c 'debug' : debug files
# @arg @c 'model': output files in ETPAI format: complete simulation (a_-1_-1_-1_-1)
# @arg @c 'scan' : output files in ETPAI format: scan (a_b_-1_-1_-1)
# @arg @c 'symmetry' : output files in ETPAI format: symmetry (a_b_c_-1_-1)
# @arg @c 'emitter' : output files in ETPAI format: emitter (a_b_c_d_-1)
# @arg @c 'region' : output files in ETPAI format: region (a_b_c_d_e)
# @arg @c 'report': final report of results
# @arg @c 'population': final state of particle population
# @arg @c 'rfac': files related to models which give bad r-factors (dynamic category, see below).
#
# @note @c 'rfac' is a dynamic category not connected to a particular file or content type.
# no file should be marked @c 'rfac'.
# the string is used only to specify whether bad models should be deleted or not.
# if so, all files related to bad models are deleted, regardless of their static category.
#
FILE_CATEGORIES = {'cluster', 'phase', 'input', 'output',
'report', 'region', 'emitter', 'scan', 'symmetry', 'model',
'log', 'debug', 'population', 'rfac'}
## @var FILE_CATEGORIES_TO_KEEP
# categories of files to be keep.
#
# this constant defines the default set of file categories that are kept after the calculation.
#
FILE_CATEGORIES_TO_KEEP = {'cluster', 'model', 'report', 'population'}
## @var FILE_CATEGORIES_TO_DELETE
# categories of files to be deleted.
#
# this constant defines the default set of file categories that are deleted after the calculation.
# it contains all values from FILE_CATEGORIES minus FILE_CATEGORIES_TO_KEEP.
# it is used to initialize Project.files_to_delete.
#
FILE_CATEGORIES_TO_DELETE = FILE_CATEGORIES - FILE_CATEGORIES_TO_KEEP
class FileTracker(object):
"""
organize output files of calculations.
the file manager stores references to data files generated during calculations
and cleans up unused files according to a range of filter criteria.
"""
## @var files_to_delete (set)
# categories of generated files that should be deleted after the calculation.
#
# each string of this set marks a category of files to be deleted.
# the complete set of recognized categories is files.FILE_CATEGORIES.
# the default setting after initialization is files.FILE_CATEGORIES_TO_DELETE.
#
# in optimization modes, an output file is kept only
# if its model produced one of the best R-factors and
# its category is not listed in this set.
# all other (bad R-factor) files are deleted regardless of their category.
## @var keep_rfac (int)
# number of best models to keep.
#
# if @c 'rfac' is set in files_to_delete, all files of bad models (regardless of their category) are deleted.
# this parameter specifies how many of the best models are kept.
#
# the default is 10.
## @var _last_id (int)
# last used file identification number (incremental)
## @var _path_by_id (dict)
# key = file id, value = file path
## @var _model_by_id (dict)
# key = file id, value = model number
## @var _category_by_id (dict)
# key = file id, value = category (str)
## @var _rfac_by_model (dict)
# key = model number, value = file id
## @var _complete_by_model (dict)
# key = model number, value (boolean) = all calculations complete, files can be deleted
def __init__(self):
self._id_by_path = {}
self._path_by_id = {}
self._model_by_id = {}
self._category_by_id = {}
self._rfac_by_model = {}
self._complete_by_model = {}
self._last_id = 0
self.categories_to_delete = FILE_CATEGORIES_TO_DELETE
self.keep_rfac = 10
def add_file(self, path, model, category='default'):
"""
add a new data file to the list.
@param path: (str) system path of the file relative to the working directory.
@param model: (int) model number
@param category: (str) file category, e.g. 'output', etc.
@return: None
"""
self._last_id += 1
_id = self._last_id
self._id_by_path[path] = _id
self._path_by_id[_id] = path
self._model_by_id[_id] = model
self._category_by_id[_id] = category
def rename_file(self, old_path, new_path):
"""
rename a data file in the list.
the method does not rename the file in the file system.
@param old_path: must match an existing file path identically.
if old_path is not in the list, the method does nothing.
@param new_path: new path.
@return: None
"""
try:
_id = self._id_by_path[old_path]
except KeyError:
pass
else:
del self._id_by_path[old_path]
self._id_by_path[new_path] = _id
self._path_by_id[_id] = new_path
def remove_file(self, path):
"""
remove a file from the list.
the method does not delete the file from the file system.
@param path: must match an existing file path identically.
if path is not in the list, the method does nothing.
@return: None
"""
try:
_id = self._id_by_path[path]
except KeyError:
pass
else:
del self._id_by_path[path]
del self._path_by_id[_id]
del self._model_by_id[_id]
del self._category_by_id[_id]
def update_model_rfac(self, model, rfac):
"""
update the stored R factors of all files that depend on a specified model.
the model handler should set this flag if files with bad R factors should be deleted.
by default (after adding files of a new model), the R factor is unset and
delete_bad_rfac() will not act on that model.
@param model: (int) model number.
@param rfac: (float) new R factor
@return: None
"""
self._rfac_by_model[model] = rfac
def set_model_complete(self, model, complete):
"""
specify whether the calculations of a model are complete and its files can be deleted.
the model handler must set this flag.
by default (after adding files of a new model), it is False.
@param model: (int) model number.
@param complete: (bool) True if all calculations of the model are complete (files can be deleted).
@return: None
"""
self._complete_by_model[model] = complete
def delete_files(self, categories=None, keep_rfac=0):
"""
delete the files matching the list of categories.
@param categories: set of file categories to delete.
may include 'rfac' if bad r-factors should be deleted additionally (regardless of static category).
defaults to self.categories_to_delete.
@param keep_rfac: number of best models to keep if bad r-factors are to be deleted.
the effective keep number is the greater of self.keep_rfac and this argument.
@return: None
"""
if categories is None:
categories = self.categories_to_delete
for cat in categories:
self.delete_category(cat)
if 'rfac' in categories:
self.delete_bad_rfac(keep=keep_rfac)
def delete_bad_rfac(self, keep=0, force_delete=False):
"""
delete the files of all models except a specified number of good models.
the method first determines which models to keep.
models with R factor values of 0.0, without a specified R-factor, and
the specified number of best ranking non-zero models are kept.
the files belonging to the keeper models are kept, all others are deleted,
regardless of category.
files of incomplete models are also kept.
the files are deleted from the list and the file system.
files are deleted only if 'rfac' is specified in self.categories_to_delete
or if force_delete is set to True.
otherwise the method does nothing.
@param keep: number of files to keep.
the effective keep number is the greater of self.keep_rfac and this argument.
@param force_delete: delete the bad files even if 'rfac' is not selected in categories_to_delete.
@return: None
@todo should clean up rfac and model dictionaries from time to time.
"""
if force_delete or 'rfac' in self.categories_to_delete:
keep = max(keep, self.keep_rfac)
rfacs = [r for r in sorted(self._rfac_by_model.values()) if r > 0.0]
try:
rfac_split = rfacs[keep-1]
except IndexError:
return
complete_models = {_model for (_model, _complete) in self._complete_by_model.iteritems() if _complete}
del_models = {_model for (_model, _rfac) in self._rfac_by_model.iteritems() if _rfac > rfac_split}
del_models &= complete_models
del_ids = {_id for (_id, _model) in self._model_by_id.iteritems() if _model in del_models}
for _id in del_ids:
self.delete_file(_id)
def delete_category(self, category):
"""
delete all files of a specified category from the list and the file system.
only files of complete models (cf. set_model_complete()) are deleted, but regardless of R-factor.
@param category: (str) category.
@return: None
"""
complete_models = {_model for (_model, _complete) in self._complete_by_model.iteritems() if _complete}
del_ids = {_id for (_id, cat) in self._category_by_id.iteritems() if cat == category}
del_ids &= {_id for (_id, _model) in self._model_by_id.iteritems() if _model in complete_models}
for _id in del_ids:
self.delete_file(_id)
def delete_file(self, _id):
"""
delete a specified file from the list and the file system.
the file is identified by ID number.
this method is unconditional. it does not consider category, completeness, nor R-factor.
@param _id: (int) ID number of the file to delete.
@return: None
"""
path = self._path_by_id[_id]
cat = self._category_by_id[_id]
model = self._model_by_id[_id]
del self._id_by_path[path]
del self._path_by_id[_id]
del self._model_by_id[_id]
del self._category_by_id[_id]
try:
self._os_delete_file(path)
except OSError:
logger.warning("error deleting file {0}".format(path))
else:
logger.debug("delete file {0} ({1}, model {2})".format(path, cat, model))
@staticmethod
def _os_delete_file(path):
"""
have the operating system delete a file path.
this function is separate so that we can mock it in unit tests.
@param path: OS path
@return: None
"""
os.remove(path)

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"""
gradient optimization module for MSC calculations
the module starts multiple MSC calculations and optimizes the model parameters
with a gradient search.
the optimization task is distributed over multiple processes using MPI.
the optimization must be started with N+1 processes in the MPI environment,
where N equals the number of fit parameters.
IMPLEMENTATION IN PROGRESS - DEBUGGING
Requires: scipy, numpy
Author: Matthias Muntwiler
Copyright (c) 2015 by Paul Scherrer Institut
Licensed under the Apache License, Version 2.0 (the "License");
you may not use this file except in compliance with the License.
You may obtain a copy of the License at
http://www.apache.org/licenses/LICENSE-2.0
"""
import numpy as np
import scipy.optimize as so
import data as md
from mpi4py import MPI
# messages sent from master to slaves
# master sends new assignment
# the message is a dictionary of model parameters
TAG_NEW_TASK = 1
# master calls end of calculation
# the message is empty
TAG_FINISH = 2
# master sends current population
# currently not used
TAG_POPULATION = 2
# messages sent from slaves to master
# slave reports new result
# the message is a dictionary of model parameters and results
TAG_NEW_RESULT = 1
# slave confirms end of calculation
# currently not used
TAG_FINISHED = 2
class MscProcess(object):
"""
Code shared by MscoMaster and MscoSlave
"""
def __init__(self, comm):
self.comm = comm
def setup(self, project):
self.project = project
self.running = False
self.finishing = False
self.iteration = 0
def run(self):
pass
def cleanup(self):
pass
def calc(self, pars):
"""
Executes a single MSC calculation.
pars: A dictionary of parameters expected by the cluster and parameters functions.
returns: pars with three additional values:
rank: rank of the calculation process
index: iteration index of the calculation process
rfac: resulting R-factor
all other calculation results are discarded.
"""
rev = "rank %u, iteration %u" % (self.comm.rank, self.iteration)
# create parameter and cluster structures
clu = self.project.create_cluster(pars)
par = self.project.create_params(pars)
# generate file names
base_filename = "%s_%u_%u" % (self.project.output_file, self.comm.rank, self.iteration)
# call the msc program
result_etpi = self.project.run_calc(par, clu, self.project.scan_file, base_filename, delete_files=True)
# calculate modulation function and R-factor
result_etpi = md.calc_modfunc_lowess(result_etpi)
result_r = md.rfactor(self.project.scan_modf, result_etpi)
pars['rank'] = self.comm.rank
pars['iter'] = self.iteration
pars['rfac'] = result_r
return pars
class MscMaster(MscProcess):
def __init__(self, comm):
super(MscMaster, self).__init__(comm)
self.slaves = self.comm.Get_size() - 1
self.running_slaves = 0
def setup(self, project):
super(MscMaster, self).setup(project)
self.dom = project.create_domain()
self.running_slaves = self.slaves
self._outfile = open(self.project.output_file + ".dat", "w")
self._outfile.write("#")
self._outfile_keys = self.dom.start.keys()
self._outfile_keys.append('rfac')
for name in self._outfile_keys:
self._outfile.write(" " + name)
self._outfile.write("\n")
def run(self):
"""
starts the minimization
"""
# pack initial guess, bounds, constant parameters
nparams = len(self.dom.start)
fit_params = np.zeros((nparams))
params_index = {}
const_params = self.dom.max.copy()
bounds = []
n_fit_params = 0
for key in self.dom.start:
if self.dom.max[key] > self.dom.min[key]:
fit_params[n_fit_params] = self.dom.start[key]
params_index[key] = n_fit_params
n_fit_params += 1
bounds.append((self.dom.min[key], self.dom.max[key]))
fit_params.resize((n_fit_params))
fit_result = so.minimize(self._minfunc, fit_params,
args=(params_index, const_params),
method='L-BFGS-B', jac=True, bounds=bounds)
msc_result = const_params.copy()
for key, index in params_index.items():
msc_result[key] = fit_result.x[index]
msc_result['rfac'] = fit_result.fun
self._outfile.write("# result of gradient optimization\n")
self._outfile.write("# success = {0}, iterations = {1}, calculations = {2}\n".format(fit_result.success, fit_result.nit, fit_result.nfev))
self._outfile.write("# message: {0}\n".format(fit_result.message))
for name in self._outfile_keys:
self._outfile.write(" " + str(msc_result[name]))
self._outfile.write("\n")
def _minfunc(self, fit_params, params_index, const_params):
"""
function to be minimized
fit_params (numpy.ndarray): current fit position
master (MscoMaster): reference to the master process
params_index (dict): dictionary of fit parameters
and their index in fit_params.
key=MSC parameter name, value=index to fit_params.
const_params (dict): dictionary of MSC parameters
holding (at least) the constant parameter values.
a copy of this instance, updated with the current fit position,
is passed to MSC.
"""
# unpack parameters
msc_params = const_params.copy()
for key, index in params_index.items():
msc_params[key] = fit_params[index]
# run MSC calculations
rfac, jac_dict = self.run_msc_calcs(msc_params, params_index)
# pack jacobian
jac_arr = np.zeros_like(fit_params)
for key, index in params_index.items():
jac_arr[index] = jac_dict[key]
return rfac, jac_arr
def run_msc_calcs(self, params, params_index):
"""
params: dictionary of actual parameters
params_index: dictionary of fit parameter indices.
only the keys are used here
to decide for which parameters the derivative is calculated.
returns:
(float) R-factor at the params location
(dict) approximate gradient at the params location
"""
# distribute tasks for gradient
slave_rank = 1
for key in params_index:
params2 = params.copy()
params2[key] += self.dom.step[key]
params2['key'] = key
self.comm.send(params2, dest=slave_rank, tag=TAG_NEW_TASK)
slave_rank += 1
# run calculation for actual position
result0 = self.calc(params)
for name in self._outfile_keys:
self._outfile.write(" " + str(result0[name]))
self._outfile.write("\n")
# gather results
s = MPI.Status()
jacobian = params.copy()
for slave in range(1, slave_rank):
result1 = self.comm.recv(source=MPI.ANY_SOURCE, tag=MPI.ANY_TAG, status=s)
if s.tag == TAG_NEW_RESULT:
key = result1['key']
jacobian[key] = (result1['rfac'] - result0['rfac']) / (result1[key] - result0[key])
for name in self._outfile_keys:
self._outfile.write(" " + str(result1[name]))
self._outfile.write("\n")
self._outfile.flush()
return result0['rfac'], jacobian
def cleanup(self):
"""
cleanup: close output file, terminate slave processes
"""
self._outfile.close()
for rank in range(1, self.running_slaves + 1):
self.comm.send(None, dest=rank, tag=TAG_FINISH)
super(MscMaster, self).cleanup()
class MscSlave(MscProcess):
def run(self):
"""
Waits for messages from the master and dispatches tasks.
"""
s = MPI.Status()
self.running = True
while self.running:
data = self.comm.recv(source=0, tag=MPI.ANY_TAG, status=s)
if s.tag == TAG_NEW_TASK:
self.accept_task(data)
elif s.tag == TAG_FINISH:
self.running = False
def accept_task(self, pars):
"""
Executes a calculation task and returns the result to the master.
"""
result = self.calc(pars)
self.comm.send(result, dest=0, tag=TAG_NEW_RESULT)
self.iteration += 1
def optimize(project):
"""
main entry point for optimization
rank 0: starts the calculation, distributes tasks
ranks 1...N-1: work on assignments from rank 0
"""
mpi_comm = MPI.COMM_WORLD
mpi_rank = mpi_comm.Get_rank()
if mpi_rank == 0:
master = MscMaster(mpi_comm)
master.setup(project)
master.run()
master.cleanup()
else:
slave = MscSlave(mpi_comm)
slave.setup(project)
slave.run()
slave.cleanup()

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"""
@package pmsco.grid
grid search optimization handler.
the module starts multiple MSC calculations and varies parameters on a fixed coordinate grid.
@author Matthias Muntwiler, matthias.muntwiler@psi.ch
@copyright (c) 2015 by Paul Scherrer Institut @n
Licensed under the Apache License, Version 2.0 (the "License"); @n
you may not use this file except in compliance with the License.
You may obtain a copy of the License at
http://www.apache.org/licenses/LICENSE-2.0
"""
from __future__ import division
import copy
import os
import datetime
import numpy as np
import logging
import handlers
from helpers import BraceMessage as BMsg
logger = logging.getLogger(__name__)
class GridPopulation(object):
"""
grid population.
"""
## @var model_start
# (dict) initial model parameters.
# read-only. call setup() to change this attribute.
## @var model_min
# (dict) low limits of the model parameters.
# read-only. call setup() to change this attribute.
## @var model_max
# (dict) high limits of the model parameters.
# if min == max, the parameter is kept constant.
# read-only. call setup() to change this attribute.
## @var model_max
# (dict) high limits of the model parameters.
# read-only. call setup() to change this attribute.
## @var model_step
# (dict) initial velocity (difference between two steps) of the particle.
# read-only. call setup() to change this attribute.
## @var model_count
# number of models (grid points).
# initial value = 0.
## @var positions
# (numpy.ndarray) flat list of grid coordinates and results.
#
# the column names include the names of the model parameters, taken from domain.start,
# and the special names @c '_model', @c '_rfac'.
# the special fields have the following meanings:
#
# * @c '_model': model number.
# the model number counts identifies the grid point.
# the field is used to associate the result of a calculation with the coordinate vector.
# the model handlers use it to derive their model ID.
#
# * @c '_rfac': calculated R-factor for this position.
# it is set by the add_result() method.
#
# @note if your read a single element, e.g. pos[0], from the array, you will get a numpy.void object.
# this object is a <em>view</em> of the original array item
def __init__(self):
"""
initialize the population object.
"""
self.model_start = {}
self.model_min = {}
self.model_max = {}
self.model_step = {}
self.model_count = 0
self.positions = None
self.search_keys = []
self.fixed_keys = []
@staticmethod
def get_model_dtype(model_params):
"""
get numpy array data type for model parameters and grid control variables.
@param model_params: dictionary of model parameters or list of parameter names.
@return: dtype for use with numpy array constructors.
this is a sorted list of (name, type) tuples.
"""
dt = []
for key in model_params:
dt.append((key, 'f4'))
dt.append(('_model', 'i4'))
dt.append(('_rfac', 'f4'))
dt.sort(key=lambda t: t[0].lower())
return dt
def setup(self, domain):
"""
set up the population and result arrays.
@param domain: definition of initial and limiting model parameters
expected by the cluster and parameters functions.
@param domain.start: values of the fixed parameters.
@param domain.min: minimum values allowed.
@param domain.max: maximum values allowed.
if abs(max - min) < step/2 , the parameter is kept constant.
@param domain.step: step size (distance between two grid points).
if step <= 0, the parameter is kept constant.
"""
self.model_start = domain.start
self.model_min = domain.min
self.model_max = domain.max
self.model_step = domain.step
self.model_count = 1
self.search_keys = []
self.fixed_keys = []
scales = []
for p in domain.step.keys():
if domain.step[p] > 0:
n = np.round((domain.max[p] - domain.min[p]) / domain.step[p]) + 1
else:
n = 1
if n > 1:
self.search_keys.append(p)
scales.append(np.linspace(domain.min[p], domain.max[p], n))
else:
self.fixed_keys.append(p)
# scales is a list of 1D arrays that hold the coordinates of the individual dimensions
# nd_positions is a list of N-D arrays that hold the coordinates in all multiple dimensions
# flat_positions is a list of 1D arrays that hold the coordinates in flat sequence
if len(scales) > 1:
positions_nd = np.meshgrid(*scales, indexing='ij')
positions_flat = [arr.flatten() for arr in positions_nd]
else:
positions_flat = scales
self.model_count = positions_flat[0].shape[0]
# shuffle the calculation order so that we may see the more interesting parts earlier
shuffle_index = np.arange(self.model_count)
np.random.shuffle(shuffle_index)
positions_reordered = [pos[shuffle_index] for pos in positions_flat]
dt = self.get_model_dtype(self.model_min)
# positions
self.positions = np.zeros(self.model_count, dtype=dt)
for idx, key in enumerate(self.search_keys):
self.positions[key] = positions_reordered[idx]
for idx, key in enumerate(self.fixed_keys):
self.positions[key] = self.model_start[key]
self.positions['_model'] = np.arange(self.model_count)
self.positions['_rfac'] = 2.1
def add_result(self, particle, rfac):
"""
add a calculation particle to the results array.
@param particle: dictionary of model parameters and particle values.
the keys must correspond to the columns of the pos array,
i.e. the names of the model parameters plus the _rfac, and _model fields.
@param rfac: calculated R-factor.
the R-factor is written to the '_rfac' field.
@return None
"""
model = particle['_model']
self.positions['_rfac'][model] = rfac
def save_array(self, filename, array):
"""
saves a population array to a text file.
@param array: population array to save.
must be one of self.pos, self.vel, self.best, self.results
"""
header = " ".join(self.positions.dtype.names)
np.savetxt(filename, array, fmt='%g', header=header)
def load_array(self, filename, array):
"""
load a population array from a text file.
the array to load must be compatible with the current population
(same number of rows, same columns).
the first row must contain column names.
the ordering of columns may be different.
the returned array is ordered according to the array argument.
@param array: population array to load.
must be one of self.pos, self.vel, self.results.
@return array with loaded data.
this may be the same instance as on input.
@raise AssertionError if the number of rows of the two files differ.
"""
data = np.genfromtxt(filename, names=True)
assert data.shape == array.shape
for name in data.dtype.names:
array[name] = data[name]
return array
def save_population(self, base_filename):
"""
saves the population array to a set of text files.
the file name extensions are .pos, .vel, and .best
"""
self.save_array(base_filename + ".pos", self.positions)
def load_population(self, base_filename):
"""
loads the population array from a set of previously saved text files.
this can be used to continue an optimization job.
the file name extensions are .pos, .vel, and .best.
the files must have the same format as produced by save_population.
the files must have the same number of rows.
"""
self.load_array(base_filename + ".pos", self.positions)
def save_results(self, filename):
"""
saves the complete list of calculations results.
"""
self.save_array(filename, self.positions)
class GridSearchHandler(handlers.ModelHandler):
"""
model handler which implements the grid search algorithm.
"""
## @var _pop (Population)
# holds the population object.
## @var _outfile (file)
# output file for model parametes and R factor.
# the file is open during calculations.
# each calculation result adds one line.
## @var _model_time (timedelta)
# estimated CPU time to calculate one model.
# this value is the maximum time measured of the completed calculations.
# it is used to determine when the optimization should be finished so that the time limit is not exceeded.
## @var _timeout (bool)
# indicates when the handler has run out of time,
# i.e. time is up before convergence has been reached.
# if _timeout is True, create_tasks() will not create further tasks,
# and add_result() will signal completion when the _pending_tasks queue becomes empty.
def __init__(self):
super(GridSearchHandler, self).__init__()
self._pop = None
self._outfile = None
self._model_time = datetime.timedelta()
self._timeout = False
self._invalid_limit = 10
self._next_model = 0
def setup(self, project, slots):
"""
initialize the particle swarm and open an output file.
@param project:
@param slots: number of calculation processes available through MPI.
for efficiency reasons we set the population size twice the number of available slots.
the minimum number of slots is 1, the recommended value is 10 or greater.
the population size is set to at least 4.
@return:
"""
super(GridSearchHandler, self).setup(project, slots)
self._pop = GridPopulation()
self._pop.setup(self._project.create_domain())
self._invalid_limit = max(slots, self._invalid_limit)
self._outfile = open(self._project.output_file + ".dat", "w")
self._outfile.write("# ")
self._outfile.write(" ".join(self._pop.positions.dtype.names))
self._outfile.write("\n")
return None
def cleanup(self):
self._outfile.close()
super(GridSearchHandler, self).cleanup()
def create_tasks(self, parent_task):
"""
develop the particle population and create a calculation task per particle.
this method advances the population by one step, and generates one task per particle.
during the first call, the method first sets up a new population.
the process loop calls this method every time the length of the task queue drops
below the number of calculation processes (slots).
@return list of generated tasks. empty list if all grid points have been calculated.
"""
super(GridSearchHandler, self).create_tasks(parent_task)
# this is the top-level handler, we expect just one parent: root.
parent_id = parent_task.id
assert parent_id == (-1, -1, -1, -1, -1)
self._parent_tasks[parent_id] = parent_task
time_pending = self._model_time * len(self._pending_tasks)
time_avail = (self.datetime_limit - datetime.datetime.now()) * max(self._slots, 1)
out_tasks = []
time_pending += self._model_time
if time_pending > time_avail:
self._timeout = True
model = self._next_model
if not self._timeout and model < self._pop.model_count and self._invalid_count < self._invalid_limit:
new_task = parent_task.copy()
new_task.parent_id = parent_id
pos = self._pop.positions[model]
new_task.model = {k:pos[k] for k in pos.dtype.names}
new_task.change_id(model=model)
child_id = new_task.id
self._pending_tasks[child_id] = new_task
out_tasks.append(new_task)
self._next_model += 1
return out_tasks
def add_result(self, task):
"""
calculate the R factor of the result and store it in the positions array.
* append the result to the result output file.
* update the execution time statistics.
* remove temporary files if requested.
* check whether the grid search is complete.
@return parent task (CalculationTask) if the search is complete, @c None otherwise.
"""
super(GridSearchHandler, self).add_result(task)
self._complete_tasks[task.id] = task
del self._pending_tasks[task.id]
parent_task = self._parent_tasks[task.parent_id]
rfac = 1.0
if task.result_valid:
try:
rfac = self._project.calc_rfactor(task)
except ValueError:
task.result_valid = False
self._invalid_count += 1
logger.warning(BMsg("calculation of model {0} resulted in an undefined R-factor.", task.id.model))
task.model['_rfac'] = rfac
self._pop.add_result(task.model, rfac)
if self._outfile:
s = (str(task.model[name]) for name in self._pop.positions.dtype.names)
self._outfile.write(" ".join(s))
self._outfile.write("\n")
self._outfile.flush()
self._project.files.update_model_rfac(task.id.model, rfac)
self._project.files.set_model_complete(task.id.model, True)
if task.result_valid:
if task.time > self._model_time:
self._model_time = task.time
# grid search complete?
if len(self._pending_tasks) == 0:
del self._parent_tasks[parent_task.id]
else:
parent_task = None
self.cleanup_files()
return parent_task

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"""
@package pmsco.handlers
project-independent task handlers for models, scans, symmetries, emitters and energies.
calculation tasks are organized in a hierarchical tree.
at each node, a task handler (feel free to find a better name)
creates a set of child tasks according to the optimization mode and requirements of the project.
at the end points of the tree, the tasks are ready to be sent to calculation program.
the handlers collect the results, and return one combined dataset per node.
the passing of tasks and results between handlers is managed by the processing loop.
<em>model handlers</em> define the model parameters used in calculations.
the parameters can be chosen according to user input, or according to a structural optimization algorithm.
a model handler class derives from the ModelHandler class.
the most simple one, SingleModelHandler, is implemented in this module.
it calculates the diffraction pattern of a single model with the start parameters given in the domain object.
the handlers of the structural optimizers are declared in separate modules.
<em>scan handlers</em> split a task into one child task per scan file.
scans are defined by the project.
the actual merging step from multiple scans into one result dataset is delegated to the project class.
<em>symmetry handlers</em> split a task into one child per symmetry.
symmetries are defined by the project.
the actual merging step from multiple symmetries into one result dataset is delegated to the project class.
<em>emitter handlers</em> split a task into one child per emitter configuration (inequivalent sets of emitting atoms).
emitter configurations are defined by the project.
the merging of calculation results of emitter configurations is delegated to the project class.
since emitters contribute incoherently to the diffraction pattern,
it should make no difference how the emitters are grouped and calculated.
code inspection and tests have shown that per-emitter results from EDAC can be simply added.
<em>energy handlers</em> may split a calculation task into multiple tasks
in order to take advantage of parallel processing.
while several classes of model handlers are available,
the default handlers for scans, symmetries, emitters and energies should be sufficient in most situations.
the scan and symmetry handlers call methods of the project class to invoke project-specific functionality.
@author Matthias Muntwiler, matthias.muntwiler@psi.ch
@copyright (c) 2015-17 by Paul Scherrer Institut @n
Licensed under the Apache License, Version 2.0 (the "License"); @n
you may not use this file except in compliance with the License.
You may obtain a copy of the License at
http://www.apache.org/licenses/LICENSE-2.0
"""
from __future__ import division
import datetime
import os
import logging
import math
import numpy as np
import data as md
from helpers import BraceMessage as BMsg
logger = logging.getLogger(__name__)
class TaskHandler(object):
"""
common ancestor for task handlers.
this class defines the common interface of task handlers.
"""
## @var project
# (Project) project instance.
## @var slots
# (int) number of calculation slots (processes).
#
# for best efficiency the number of tasks generated should be greater or equal the number of slots.
# it should not exceed N times the number of slots, where N is a reasonably small number.
## @var _pending_tasks
# (dict) pending tasks by ID (created but not yet calculated).
#
# the dictionary keys are the task identifiers CalculationTask.id,
# the values are the corresponding CalculationTask objects.
## @var _complete_tasks
# (dict) complete tasks by ID (calculation finished, parent not yet complete).
#
# the dictionary keys are the task identifiers CalculationTask.id,
# the values are the corresponding CalculationTask objects.
## @var _parent_tasks
# (dict) pending parent tasks by ID.
#
# the dictionary keys are the task identifiers CalculationTask.id,
# the values are the corresponding CalculationTask objects.
## @var invalid_count (int)
# accumulated total number of invalid results received.
#
# the number is incremented by add_result if an invalid task is reported.
# the number can be used by descendants to terminate a hopeless calculation.
def __init__(self):
self._project = None
self._slots = 0
self._pending_tasks = {}
self._parent_tasks = {}
self._complete_tasks = {}
self._invalid_count = 0
def setup(self, project, slots):
"""
initialize the handler with project data and the process environment.
the method is called once by the dispatcher before the calculation loop starts.
the handler can initialize internal variables which it hasn't done in the constructor.
@param project (Project) project instance.
@param slots (int) number of calculation slots (processes).
for best efficiency the number of tasks generated should be greater or equal the number of slots.
it should not exceed N times the number of slots, where N is a reasonably small number.
@return None
"""
self._project = project
self._slots = slots
def cleanup(self):
"""
clean up whatever is necessary, e.g. close files.
this method is called once after all calculations have finished.
@return None
"""
pass
def create_tasks(self, parent_task):
"""
create the next series of child tasks for the given parent task.
the method is called by the dispatcher when a new series of tasks should be generated.
when no more tasks are to be calculated, the method must return an empty list.
processing will finish when all pending and running tasks are complete.
@param parent_task (CalculationTask) task with initial model parameters.
@return list of CalculationTask objects holding the parameters for the next calculations.
the list must be empty if there are no more tasks.
"""
return []
def add_result(self, task):
"""
collect and combine the results of tasks created by the same handler.
this method collects the results of tasks that were created by self.create_tasks() and
passes them on to the parent whenever a family (i.e. all tasks that have the same parent) is complete.
when the family is complete, the method creates the data files that are represented by the parent task and
signals to the caller that the parent task is complete.
the method is called by the dispatcher whenever a calculation task belonging to this handler completes.
as of this class, the method counts invalid results and
adds the list of data files to the project's file tracker.
collecting the tasks and combining their data must be implemented in sub-classes.
@param task: (CalculationTask) calculation task that completed.
@return parent task (CalculationTask) if the family is complete,
None if the family is not complete yet.
As of this class, the method returns None.
"""
if not task.result_valid:
self._invalid_count += 1
self.track_files(task)
return None
def track_files(self, task):
"""
register all task files with the file tracker of the project.
@param task: CalculationTask object.
the id, model, and files attributes are required.
if model contains a '_rfac' value, the r-factor is
@return: None
"""
model_id = task.id.model
for path, cat in task.files.iteritems():
self._project.files.add_file(path, model_id, category=cat)
def cleanup_files(self, keep=10):
"""
delete uninteresting files.
@param: number of best ranking models to keep.
@return: None
"""
self._project.files.delete_files(keep_rfac=keep)
class ModelHandler(TaskHandler):
"""
abstract model handler.
structural optimizers must be derived from this class and implement a loop on the model.
"""
## @var datetime_limit (datetime.datetime)
# date and time when the model handler should finish (regardless of result)
# because the process may get killed by the scheduler after this time.
#
# the default is 100 days after creation of the handler.
def __init__(self):
super(ModelHandler, self).__init__()
self.datetime_limit = datetime.datetime.now() + datetime.timedelta(days=100)
def create_tasks(self, parent_task):
"""
create tasks for the next population of models.
the method is called repeatedly by the dispatcher when the calculation queue runs empty.
the model should then create the next round of tasks, e.g. the next generation of a population.
the number of tasks created can be as low as one.
when no more tasks are to be calculated, the method must return an empty list.
processing will finish when all pending and running tasks are complete.
@note it is not possible to hold back calculations, or to wait for results.
the handler must either return a task, or signal the end of the optimization process.
@param parent_task (CalculationTask) task with initial model parameters.
@return list of CalculationTask objects holding the parameters for the next calculations.
the list must be empty if there are no more tasks.
"""
super(ModelHandler, self).create_tasks(parent_task)
return []
def add_result(self, task):
"""
collect and combine results of a scan.
this method is called by the dispatcher when all results for a scan are available.
"""
super(ModelHandler, self).add_result(task)
return None
class SingleModelHandler(ModelHandler):
"""
single model calculation handler.
this class runs a single calculation on the start parameters defined in the domain of the project.
"""
def create_tasks(self, parent_task):
"""
start one task with the start parameters.
subsequent calls will return an empty task list.
@param parent_task (CalculationTask) task with initial model parameters.
"""
super(SingleModelHandler, self).create_tasks(parent_task)
out_tasks = []
if len(self._complete_tasks) + len(self._pending_tasks) == 0:
parent_id = parent_task.id
self._parent_tasks[parent_id] = parent_task
new_task = parent_task.copy()
new_task.change_id(model=0)
new_task.parent_id = parent_id
child_id = new_task.id
self._pending_tasks[child_id] = new_task
out_tasks.append(new_task)
return out_tasks
def add_result(self, task):
"""
collect the end result of a single calculation.
the SingleModelHandler runs calculations for a single model.
this method assumes that it will be called just once.
it returns the parent task to signal the end of the calculations.
the result file is not deleted regardless of the files_to_delete project option.
the task ID is removed from the file name.
@param task: (CalculationTask) calculation task that completed.
@return (CalculationTask) parent task.
"""
super(SingleModelHandler, self).add_result(task)
self._complete_tasks[task.id] = task
del self._pending_tasks[task.id]
parent_task = self._parent_tasks[task.parent_id]
del self._parent_tasks[task.parent_id]
parent_task.result_valid = task.result_valid
parent_task.file_ext = task.file_ext
parent_task.result_filename = parent_task.file_root + parent_task.file_ext
modf_ext = ".modf" + parent_task.file_ext
parent_task.modf_filename = parent_task.file_root + modf_ext
rfac = 1.0
if task.result_valid:
try:
rfac = self._project.calc_rfactor(task)
except ValueError:
task.result_valid = False
logger.warning(BMsg("calculation of model {0} resulted in an undefined R-factor.", task.id.model))
task.model['_rfac'] = rfac
self.save_report_file(task.model)
self._project.files.update_model_rfac(task.id.model, rfac)
self._project.files.set_model_complete(task.id.model, True)
parent_task.time = task.time
return parent_task
def save_report_file(self, result):
"""
save model parameters and r-factor to a file.
the file name is derived from the project's output_file with '.dat' extension.
the file has a space-separated column format.
the first line contains the parameter names.
this is the same format as used by the swarm and grid handlers.
@param result: dictionary of results and parameters. the values should be scalars and strings.
@return: None
"""
keys = [key for key in result]
keys.sort(key=lambda t: t[0].lower())
vals = (str(result[key]) for key in keys)
with open(self._project.output_file + ".dat", "w") as outfile:
outfile.write("# ")
outfile.write(" ".join(keys))
outfile.write("\n")
outfile.write(" ".join(vals))
outfile.write("\n")
class ScanHandler(TaskHandler):
"""
split the parameters into one set per scan and gather the results.
the scan selection takes effect in MscoProcess.calc().
"""
## @var _pending_ids_per_parent
# (dict) sets of child task IDs per parent
#
# each dictionary element is a set of IDs referring to pending calculation tasks (children)
# belonging to a parent task identified by the key.
#
# the dictionary keys are the task identifiers CalculationTask.id of the parent tasks,
# the values are sets of all child CalculationTask.id belonging to the parent.
## @var _complete_ids_per_parent
# (dict) sets of child task IDs per parent
#
# each dictionary element is a set of complete calculation tasks (children)
# belonging to a parent task identified by the key.
#
# the dictionary keys are the task identifiers CalculationTask.id of the parent tasks,
# the values are sets of all child CalculationTask.id belonging to the parent.
def __init__(self):
super(ScanHandler, self).__init__()
self._pending_ids_per_parent = {}
self._complete_ids_per_parent = {}
def create_tasks(self, parent_task):
"""
generate a calculation task for each scan of the given parent task.
all scans share the model parameters.
@return list of CalculationTask objects, with one element per scan.
the scan index varies according to project.scans.
"""
super(ScanHandler, self).create_tasks(parent_task)
parent_id = parent_task.id
self._parent_tasks[parent_id] = parent_task
assert parent_id not in self._pending_ids_per_parent.keys()
self._pending_ids_per_parent[parent_id] = set()
self._complete_ids_per_parent[parent_id] = set()
out_tasks = []
for (i_scan, scan) in enumerate(self._project.scans):
new_task = parent_task.copy()
new_task.parent_id = parent_id
new_task.change_id(scan=i_scan)
child_id = new_task.id
self._pending_tasks[child_id] = new_task
self._pending_ids_per_parent[parent_id].add(child_id)
out_tasks.append(new_task)
if not out_tasks:
logger.error("no scan tasks generated. your project must link to at least one scan file.")
return out_tasks
def add_result(self, task):
"""
collect and combine the calculation results versus scan.
* mark the task as complete
* store its result for later
* check whether this was the last pending task of the family (belonging to the same parent).
the actual merging of data is delegated to the project's combine_scans() method.
@param task: (CalculationTask) calculation task that completed.
@return parent task (CalculationTask) if the family is complete. None if the family is not complete yet.
"""
super(ScanHandler, self).add_result(task)
self._complete_tasks[task.id] = task
del self._pending_tasks[task.id]
family_pending = self._pending_ids_per_parent[task.parent_id]
family_complete = self._complete_ids_per_parent[task.parent_id]
family_pending.remove(task.id)
family_complete.add(task.id)
# all scans complete?
if len(family_pending) == 0:
parent_task = self._parent_tasks[task.parent_id]
parent_task.file_ext = task.file_ext
parent_task.result_filename = parent_task.format_filename()
modf_ext = ".modf" + parent_task.file_ext
parent_task.modf_filename = parent_task.format_filename(ext=modf_ext)
child_tasks = [self._complete_tasks[task_id] for task_id in sorted(family_complete)]
child_valid = [t.result_valid for t in child_tasks]
parent_task.result_valid = reduce(lambda a, b: a and b, child_valid)
child_times = [t.time for t in child_tasks]
parent_task.time = reduce(lambda a, b: a + b, child_times)
if parent_task.result_valid:
self._project.combine_scans(parent_task, child_tasks)
self._project.files.add_file(parent_task.result_filename, parent_task.id.model, 'model')
self._project.files.add_file(parent_task.modf_filename, parent_task.id.model, 'model')
del self._pending_ids_per_parent[parent_task.id]
del self._complete_ids_per_parent[parent_task.id]
del self._parent_tasks[parent_task.id]
return parent_task
else:
return None
class SymmetryHandler(TaskHandler):
## @var _pending_ids_per_parent
# (dict) sets of child task IDs per parent
#
# each dictionary element is a set of IDs referring to pending calculation tasks (children)
# belonging to a parent task identified by the key.
#
# the dictionary keys are the task identifiers CalculationTask.id of the parent tasks,
# the values are sets of all child CalculationTask.id belonging to the parent.
## @var _complete_ids_per_parent
# (dict) sets of child task IDs per parent
#
# each dictionary element is a set of complete calculation tasks (children)
# belonging to a parent task identified by the key.
#
# the dictionary keys are the task identifiers CalculationTask.id of the parent tasks,
# the values are sets of all child CalculationTask.id belonging to the parent.
def __init__(self):
super(SymmetryHandler, self).__init__()
self._pending_ids_per_parent = {}
self._complete_ids_per_parent = {}
def create_tasks(self, parent_task):
"""
generate a calculation task for each symmetry of the given parent task.
all symmetries share the same model parameters.
@return list of CalculationTask objects, with one element per symmetry.
the symmetry index varies according to project.symmetries.
"""
super(SymmetryHandler, self).create_tasks(parent_task)
parent_id = parent_task.id
self._parent_tasks[parent_id] = parent_task
self._pending_ids_per_parent[parent_id] = set()
self._complete_ids_per_parent[parent_id] = set()
out_tasks = []
for (i_sym, sym) in enumerate(self._project.symmetries):
new_task = parent_task.copy()
new_task.parent_id = parent_id
new_task.change_id(sym=i_sym)
child_id = new_task.id
self._pending_tasks[child_id] = new_task
self._pending_ids_per_parent[parent_id].add(child_id)
out_tasks.append(new_task)
if not out_tasks:
logger.error("no symmetry tasks generated. your project must declare at least one symmetry.")
return out_tasks
def add_result(self, task):
"""
collect and combine the calculation results versus symmetry.
* mark the task as complete
* store its result for later
* check whether this was the last pending task of the family (belonging to the same parent).
the actual merging of data is delegated to the project's combine_symmetries() method.
@param task: (CalculationTask) calculation task that completed.
@return parent task (CalculationTask) if the family is complete. None if the family is not complete yet.
"""
super(SymmetryHandler, self).add_result(task)
self._complete_tasks[task.id] = task
del self._pending_tasks[task.id]
family_pending = self._pending_ids_per_parent[task.parent_id]
family_complete = self._complete_ids_per_parent[task.parent_id]
family_pending.remove(task.id)
family_complete.add(task.id)
# all symmetries complete?
if len(family_pending) == 0:
parent_task = self._parent_tasks[task.parent_id]
parent_task.file_ext = task.file_ext
parent_task.result_filename = parent_task.format_filename()
modf_ext = ".modf" + parent_task.file_ext
parent_task.modf_filename = parent_task.format_filename(ext=modf_ext)
child_tasks = [self._complete_tasks[task_id] for task_id in sorted(family_complete)]
child_valid = [t.result_valid for t in child_tasks]
parent_task.result_valid = reduce(lambda a, b: a and b, child_valid)
child_times = [t.time for t in child_tasks]
parent_task.time = reduce(lambda a, b: a + b, child_times)
if parent_task.result_valid:
self._project.combine_symmetries(parent_task, child_tasks)
self._project.files.add_file(parent_task.result_filename, parent_task.id.model, 'scan')
self._project.files.add_file(parent_task.modf_filename, parent_task.id.model, 'scan')
del self._pending_ids_per_parent[parent_task.id]
del self._complete_ids_per_parent[parent_task.id]
del self._parent_tasks[parent_task.id]
return parent_task
else:
return None
class EmitterHandler(TaskHandler):
"""
the emitter handler distributes emitter configurations to calculation tasks and collects their results.
"""
## @var _pending_ids_per_parent
# (dict) sets of child task IDs per parent
#
# each dictionary element is a set of IDs referring to pending calculation tasks (children)
# belonging to a parent task identified by the key.
#
# the dictionary keys are the task identifiers CalculationTask.id of the parent tasks,
# the values are sets of all child CalculationTask.id belonging to the parent.
## @var _complete_ids_per_parent
# (dict) sets of child task IDs per parent
#
# each dictionary element is a set of complete calculation tasks (children)
# belonging to a parent task identified by the key.
#
# the dictionary keys are the task identifiers CalculationTask.id of the parent tasks,
# the values are sets of all child CalculationTask.id belonging to the parent.
def __init__(self):
super(EmitterHandler, self).__init__()
self._pending_ids_per_parent = {}
self._complete_ids_per_parent = {}
def create_tasks(self, parent_task):
"""
generate a calculation task for each emitter configuration of the given parent task.
all emitters share the same model parameters.
@return list of @ref CalculationTask objects with one element per emitter configuration
if parallel processing is enabled.
otherwise the list contains a single CalculationTask object with emitter index 0.
the emitter index is used by the project's create_cluster method.
"""
super(EmitterHandler, self).create_tasks(parent_task)
parent_id = parent_task.id
self._parent_tasks[parent_id] = parent_task
self._pending_ids_per_parent[parent_id] = set()
self._complete_ids_per_parent[parent_id] = set()
n_emitters = self._project.cluster_generator.count_emitters(parent_task.model, parent_task.id)
if n_emitters > 1 and self._slots > 1:
emitters = range(1, n_emitters + 1)
else:
emitters = [0]
out_tasks = []
for em in emitters:
new_task = parent_task.copy()
new_task.parent_id = parent_id
new_task.change_id(emit=em)
child_id = new_task.id
self._pending_tasks[child_id] = new_task
self._pending_ids_per_parent[parent_id].add(child_id)
out_tasks.append(new_task)
if not out_tasks:
logger.error("no emitter tasks generated. your project must declare at least one emitter configuration.")
return out_tasks
def add_result(self, task):
"""
collect and combine the calculation results of inequivalent emitters.
* mark the task as complete
* store its result for later
* check whether this was the last pending task of the family (belonging to the same parent).
the actual merging of data is delegated to the project's combine_emitters() method.
@param task: (CalculationTask) calculation task that completed.
@return parent task (CalculationTask) if the family is complete. None if the family is not complete yet.
"""
super(EmitterHandler, self).add_result(task)
self._complete_tasks[task.id] = task
del self._pending_tasks[task.id]
family_pending = self._pending_ids_per_parent[task.parent_id]
family_complete = self._complete_ids_per_parent[task.parent_id]
family_pending.remove(task.id)
family_complete.add(task.id)
# all emitters complete?
if len(family_pending) == 0:
parent_task = self._parent_tasks[task.parent_id]
parent_task.file_ext = task.file_ext
parent_task.result_filename = parent_task.format_filename()
modf_ext = ".modf" + parent_task.file_ext
parent_task.modf_filename = parent_task.format_filename(ext=modf_ext)
child_tasks = [self._complete_tasks[task_id] for task_id in sorted(family_complete)]
child_valid = [t.result_valid for t in child_tasks]
parent_task.result_valid = reduce(lambda a, b: a and b, child_valid)
child_times = [t.time for t in child_tasks]
parent_task.time = reduce(lambda a, b: a + b, child_times)
if parent_task.result_valid:
self._project.combine_emitters(parent_task, child_tasks)
self._project.files.add_file(parent_task.result_filename, parent_task.id.model, 'symmetry')
self._project.files.add_file(parent_task.modf_filename, parent_task.id.model, 'symmetry')
del self._pending_ids_per_parent[parent_task.id]
del self._complete_ids_per_parent[parent_task.id]
del self._parent_tasks[parent_task.id]
return parent_task
else:
return None
class RegionHandler(TaskHandler):
"""
region handlers split a scan into a number of regions that can be calculated in parallel.
this class is an abstract base class.
it implements only common code to combine different regions into one result.
"""
## @var _pending_ids_per_parent
# (dict) sets of child task IDs per parent
#
# each dictionary element is a set of IDs referring to pending calculation tasks (children)
# belonging to a parent task identified by the key.
#
# the dictionary keys are the task identifiers CalculationTask.id of the parent tasks,
# the values are sets of all child CalculationTask.id belonging to the parent.
## @var _complete_ids_per_parent
# (dict) sets of child task IDs per parent
#
# each dictionary element is a set of complete calculation tasks (children)
# belonging to a parent task identified by the key.
#
# the dictionary keys are the task identifiers CalculationTask.id of the parent tasks,
# the values are sets of all child CalculationTask.id belonging to the parent.
def __init__(self):
super(RegionHandler, self).__init__()
self._pending_ids_per_parent = {}
self._complete_ids_per_parent = {}
def add_result(self, task):
"""
gather results of all regions that belong to the same parent.
@param task: (CalculationTask) calculation task that completed.
@return parent task (CalculationTask) if the family is complete. None if the family is not complete yet.
"""
super(RegionHandler, self).add_result(task)
self._complete_tasks[task.id] = task
del self._pending_tasks[task.id]
family_pending = self._pending_ids_per_parent[task.parent_id]
family_complete = self._complete_ids_per_parent[task.parent_id]
family_pending.remove(task.id)
family_complete.add(task.id)
# all regions ready?
if len(family_pending) == 0:
parent_task = self._parent_tasks[task.parent_id]
parent_task.file_ext = task.file_ext
parent_task.result_filename = parent_task.format_filename()
modf_ext = ".modf" + parent_task.file_ext
parent_task.modf_filename = parent_task.format_filename(ext=modf_ext)
child_tasks = [self._complete_tasks[task_id] for task_id in sorted(family_complete)]
child_valid = [t.result_valid for t in child_tasks]
parent_task.result_valid = reduce(lambda a, b: a and b, child_valid)
child_times = [t.time for t in child_tasks]
parent_task.time = reduce(lambda a, b: a + b, child_times)
if parent_task.result_valid:
stack1 = [md.load_data(t.result_filename) for t in child_tasks]
dtype = md.common_dtype(stack1)
stack2 = [md.restructure_data(d, dtype) for d in stack1]
result_data = np.hstack(tuple(stack2))
md.sort_data(result_data)
md.save_data(parent_task.result_filename, result_data)
self._project.files.add_file(parent_task.result_filename, parent_task.id.model, "emitter")
for t in child_tasks:
self._project.files.remove_file(t.result_filename)
del self._pending_ids_per_parent[parent_task.id]
del self._complete_ids_per_parent[parent_task.id]
del self._parent_tasks[parent_task.id]
return parent_task
else:
return None
class SingleRegionHandler(RegionHandler):
"""
trivial region handler
this is a trivial region handler.
the whole parent task is identified as one region and calculated at once.
"""
def create_tasks(self, parent_task):
"""
generate one calculation task for the parent task.
@return list of CalculationTask objects, with one element per region.
the energy index enumerates the regions.
"""
super(SingleRegionHandler, self).create_tasks(parent_task)
parent_id = parent_task.id
self._parent_tasks[parent_id] = parent_task
self._pending_ids_per_parent[parent_id] = set()
self._complete_ids_per_parent[parent_id] = set()
new_task = parent_task.copy()
new_task.parent_id = parent_id
new_task.change_id(region=0)
child_id = new_task.id
self._pending_tasks[child_id] = new_task
self._pending_ids_per_parent[parent_id].add(child_id)
out_tasks = [new_task]
return out_tasks
class EnergyRegionHandler(RegionHandler):
"""
split a scan into a number of energy regions that can be run in parallel.
the purpose of this task handler is to save wall clock time on a multi-processor machine
by splitting energy scans into smaller chunks.
the handler distributes the processing slots to the scans proportional to their scan lengths
so that all child tasks of the same parent finish approximately in the same time.
pure angle scans are not split.
to use this feature, the project assigns this class to its @ref handler_classes['region'].
it is safe to use this handler for calculations that do not involve energy scans.
the handler is best used for single calculations.
in optimizations that calculate many models there is no advantage in using it
(on the contrary, the overhead increases the total run time slightly.)
"""
## @var _slots_per_scan
# (list of integers) number of processor slots assigned to each scan,
# i.e. number of chunks to split a scan region into.
#
# the sequence has the same order as self._project.scans.
def __init__(self):
super(EnergyRegionHandler, self).__init__()
self._slots_per_scan = []
def setup(self, project, slots):
"""
initialize the handler with project data and the process environment.
this function distributes the processing slots to the scans.
the slots are distributed proportional to the scan lengths of the energy scans
so that all chunks have approximately the same size.
the number of slots per scan is stored in @ref _slots_per_scan for later use by @ref create_tasks.
@param project (Project) project instance.
@param slots (int) number of calculation slots (processes).
@return None
"""
super(EnergyRegionHandler, self).setup(project, slots)
scan_lengths = [scan.energies.shape[0] for scan in self._project.scans]
total_length = sum(scan_lengths)
f = min(1.0, float(self._slots) / total_length)
self._slots_per_scan = [max(1, int(round(l * f))) for l in scan_lengths]
for i, scan in enumerate(self._project.scans):
logger.debug(BMsg("region handler: split scan {file} into {slots} chunks",
file=os.path.basename(scan.filename), slots=self._slots_per_scan[i]))
def create_tasks(self, parent_task):
"""
generate a calculation task for each energy region of the given parent task.
all child tasks share the model parameters.
@return list of CalculationTask objects, with one element per region.
the energy index enumerates the regions.
"""
super(EnergyRegionHandler, self).create_tasks(parent_task)
parent_id = parent_task.id
self._parent_tasks[parent_id] = parent_task
self._pending_ids_per_parent[parent_id] = set()
self._complete_ids_per_parent[parent_id] = set()
energies = self._project.scans[parent_id.scan].energies
n_regions = self._slots_per_scan[parent_id.scan]
regions = np.array_split(energies, n_regions)
out_tasks = []
for ireg, reg in enumerate(regions):
new_task = parent_task.copy()
new_task.parent_id = parent_id
new_task.change_id(region=ireg)
if n_regions > 1:
new_task.region['e'] = reg
child_id = new_task.id
self._pending_tasks[child_id] = new_task
self._pending_ids_per_parent[parent_id].add(child_id)
out_tasks.append(new_task)
if not out_tasks:
logger.error("no region tasks generated. this is probably a bug.")
return out_tasks
def choose_region_handler_class(project):
"""
choose a suitable region handler for the project.
the function returns the EnergyRegionHandler class
if the project includes an energy scan with at least 10 steps.
Otherwise, it returns the SingleRegionHandler.
angle scans do not benefit from region splitting in EDAC.
@param project: Project instance.
@return: SingleRegionHandler or EnergyRegionHandler class.
"""
energy_scans = 0
for scan in project.scans:
if scan.energies.shape[0] >= 10:
energy_scans += 1
if energy_scans >= 1:
return EnergyRegionHandler
else:
return SingleRegionHandler

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class BraceMessage:
def __init__(self, fmt, *args, **kwargs):
self.fmt = fmt
self.args = args
self.kwargs = kwargs
def __str__(self):
return self.fmt.format(*self.args, **self.kwargs)

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loess.py
loess_wrap.c

115
pmsco/loess/README Normal file
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Software for Locally-Weighted Regression 18 August 1992
William S. Cleveland
Eric Grosse
Ming-Jen Shyu
Locally-weighted regression, or loess, is a procedure for estimating a
regression surface by a multivariate smoothing procedure: fitting a
linear or quadratic function of the independent variables in a moving
fashion that is analogous to how a moving average is computed for a
time series. Compared to classical approaches - fitting global
parametric functions - loess substantially increases the domain of
surfaces that can be estimated without distortion. Also, a pleasant
fact about loess is that analogues of the statistical procedures used
in parametric function fitting - for example, ANOVA and t intervals -
involve statistics whose distributions are well approximated by
familiar distributions.
The follwing files are included in this distribution.
README the instruction file you are reading now
S.h header file
air.c C source for air data example
changes history of changes to loess
depend.ps PostScript figure of how routines are related
ethanol.c C source for ethanol data example
galaxy.c C source for galaxy data example
gas.c C source for gas data example
loess.c C source (high-level loess routines)
loess.h header file for loess_struct and predict_struct
loess.m manual page for user-callable loess routines
loessc.c C source (low-level loess routines)
loessf.f FORTRAN source (low-level loess & predict routines)
loessf.m documentation for FORTRAN source
madeup.c C source for madeup data example
makefile makefile to compile the example codes
misc.c C source (anova, pointwise, and other support routines)
predict.c C source (high-level predict routines)
predict.m manual page for user-callable predict routines
struct.m manual page for loess_struct, pred_struct
supp.f supplemental Fortran loess drivers
After unpacking these files, just type "make" and if all goes well
you should see output like:
loess(&gas):
Number of Observations: 22
Equivalent Number of Parameters: 5.5
Residual Standard Error: 0.3404
loess(&gas_null):
Number of Observations: 22
Equivalent Number of Parameters: 3.5
Residual Standard Error: 0.5197
predict(gas_fit_E, m, &gas, &gas_pred):
1.19641 5.06875 0.523682
pointwise(&gas_pred, m, coverage, &gas_ci):
1.98562 4.10981 5.48023 5.56651 3.52761 1.71062 1.47205
1.19641 3.6795 5.05571 5.13526 3.14366 1.19693 0.523682
0.407208 3.24919 4.63119 4.70401 2.7597 0.683247 -0.424684
anova(&gas_null, &gas, &gas_anova):
2.5531 15.663 10.1397 0.000860102
To run other examples, simply type "make galaxy", or "make ethanol", etc.
If your loader complains about "-llinpack -lblas" in the makefile, change
it to whatever your system prefers for accessing Linpack and the Blas.
If necessary, these Fortran subroutines can be obtained by
mail netlib@netlib.bell-labs.com
send dnrm2 dsvdc dqrdc ddot dqrsl idamax from linpack core.
A 50 page user guide, in PostScript form, is available by anonymous ftp.
ftp netlib.bell-labs.com
login: anonymous
password: <your email address>
binary
cd /netlib/a
get cloess.ps.Z
quit
uncompress cloess.ps
This guide describes crucial steps in the proper analysis of data using
loess. Please read it.
Bug reports are appreciated. Send electronic mail to
ehg@netlib.bell-labs.com
including the words "this is not spam" in the Subject line
or send paper mail to
Eric Grosse
Bell Labs 2T-502
Murray Hill NJ 07974
for problems with the Fortran inner core of the algorithm.
The C drivers were written by Ming-Jen Shyu, who left Bell Labs. Eric will
fix problems with them when he can.
Remember that this is experimental software distributed free of charge
and comes with no warranty! Exercise professional caution.
Happy Smoothing!
/*
* The authors of this software are Cleveland, Grosse, and Shyu.
* Copyright (c) 1989, 1992 by AT&T.
* Permission to use, copy, modify, and distribute this software for any
* purpose without fee is hereby granted, provided that this entire notice
* is included in all copies of any software which is or includes a copy
* or modification of this software and in all copies of the supporting
* documentation for such software.
* THIS SOFTWARE IS BEING PROVIDED "AS IS", WITHOUT ANY EXPRESS OR IMPLIED
* WARRANTY. IN PARTICULAR, NEITHER THE AUTHORS NOR AT&T MAKE ANY
* REPRESENTATION OR WARRANTY OF ANY KIND CONCERNING THE MERCHANTABILITY
* OF THIS SOFTWARE OR ITS FITNESS FOR ANY PARTICULAR PURPOSE.
*/

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#include <stdlib.h>
#include <stdio.h>
#include <math.h>
#include <string.h>
#define Calloc(n,t) (t *)calloc((unsigned)(n),sizeof(t))
#define Free(p) free((char *)(p))
/* the mapping from f77 to C intermediate code -- may be machine dependent
* the first definition satisfies lint's narrowminded preprocessing & should
* stay the same for all implementations. The __STDC__ definition is for
* ANSI standard conforming C compilers. The #else definition should
* generate the version of the fortran subroutine & common block names x
* handed to the local loader; e.g., "x_" in system V, Berkeley & 9th edition
*/
#ifdef lint
#define F77_SUB(x) x
#define F77_COM(x) x
#else
#ifdef __STDC__
#define F77_SUB(x) x##_
#define F77_COM(x) x##_
#else
#define F77_SUB(x) x/**/_
#define F77_COM(x) x/**/_
#endif
#endif
#define NULL_ENTRY ((int *)NULL)

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__author__ = 'matthias muntwiler'

78
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#include <stdio.h>
#include "loess.h"
struct loess_struct air;
double ozone[] = {3.44821724038273, 3.30192724889463, 2.28942848510666,
2.6207413942089, 2.84386697985157, 2.66840164872194, 2,
2.51984209978975, 2.22398009056931, 2.41014226417523,
2.6207413942089, 2.41014226417523, 3.23961180127748,
1.81712059283214, 3.10723250595386, 2.22398009056931, 1,
2.22398009056931, 1.5874010519682, 3.1748021039364,
2.84386697985157, 3.55689330449006, 4.86294413109428,
3.33222185164595, 3.07231682568585, 4.14081774942285,
3.39121144301417, 2.84386697985157, 2.75892417638112,
3.33222185164595, 2.71441761659491, 2.28942848510666,
2.35133468772076, 5.12992784003009, 3.65930571002297,
3.1748021039364, 4, 3.41995189335339, 4.25432086511501,
4.59470089220704, 4.59470089220704, 4.39682967215818,
2.15443469003188, 3, 1.91293118277239, 3.63424118566428,
3.27106631018859, 3.93649718310217, 4.29084042702621,
3.97905720789639, 2.51984209978975, 4.30886938006377,
4.7622031559046, 2.71441761659491, 3.73251115681725,
4.34448148576861, 3.68403149864039, 4, 3.89299641587326,
3.39121144301417, 2.0800838230519, 2.51984209978975,
4.9596756638423, 4.46474509558454, 4.79141985706278,
3.53034833532606, 3.03658897187566, 4.02072575858906,
2.80203933065539, 3.89299641587326, 2.84386697985157,
3.14138065239139, 3.53034833532606, 2.75892417638112,
2.0800838230519, 3.55689330449006, 5.51784835276224,
4.17933919638123, 4.23582358425489, 4.90486813152402,
4.37951913988789, 4.39682967215818, 4.57885697021333,
4.27265868169792, 4.17933919638123, 4.49794144527541,
3.60882608013869, 3.1748021039364, 2.71441761659491,
2.84386697985157, 2.75892417638112, 2.88449914061482,
3.53034833532606, 2.75892417638112, 3.03658897187566,
2.0800838230519, 2.35133468772076, 3.58304787101595,
2.6207413942089, 2.35133468772076, 2.88449914061482,
2.51984209978975, 2.35133468772076, 2.84386697985157,
3.30192724889463, 1.91293118277239, 2.41014226417523,
3.10723250595386, 2.41014226417523, 2.6207413942089,
2.71441761659491};
double rad_temp_wind[] = {190, 118, 149, 313, 299, 99, 19, 256, 290, 274, 65,
334, 307, 78, 322, 44, 8, 320, 25, 92, 13, 252, 223, 279, 127,
291, 323, 148, 191, 284, 37, 120, 137, 269, 248, 236, 175,
314, 276, 267, 272, 175, 264, 175, 48, 260, 274, 285, 187,
220, 7, 294, 223, 81, 82, 213, 275, 253, 254, 83, 24, 77, 255,
229, 207, 192, 273, 157, 71, 51, 115, 244, 190, 259, 36, 212,
238, 215, 203, 225, 237, 188, 167, 197, 183, 189, 95, 92, 252,
220, 230, 259, 236, 259, 238, 24, 112, 237, 224, 27, 238, 201,
238, 14, 139, 49, 20, 193, 191, 131, 223,
67, 72, 74, 62, 65, 59, 61, 69, 66, 68, 58, 64, 66, 57, 68,
62, 59, 73, 61, 61, 67, 81, 79, 76, 82, 90, 87, 82, 77, 72,
65, 73, 76, 84, 85, 81, 83, 83, 88, 92, 92, 89, 73, 81, 80,
81, 82, 84, 87, 85, 74, 86, 85, 82, 86, 88, 86, 83, 81, 81,
81, 82, 89, 90, 90, 86, 82, 80, 77, 79, 76, 78, 78, 77, 72,
79, 81, 86, 97, 94, 96, 94, 91, 92, 93, 93, 87, 84, 80, 78,
75, 73, 81, 76, 77, 71, 71, 78, 67, 76, 68, 82, 64, 71, 81,
69, 63, 70, 75, 76, 68,
7.4, 8, 12.6, 11.5, 8.6, 13.8, 20.1, 9.7, 9.2, 10.9, 13.2,
11.5, 12, 18.4, 11.5, 9.7, 9.7, 16.6, 9.7, 12, 12, 14.9, 5.7,
7.4, 9.7, 13.8, 11.5, 8, 14.9, 20.7, 9.2, 11.5, 10.3, 4, 9.2,
9.2, 4.6, 10.9, 5.1, 6.3, 5.7, 7.4, 14.3, 14.9, 14.3, 6.9,
10.3, 6.3, 5.1, 11.5, 6.9, 8.6, 8, 8.6, 12, 7.4, 7.4, 7.4,
9.2, 6.9, 13.8, 7.4, 4, 10.3, 8, 11.5, 11.5, 9.7, 10.3, 6.3,
7.4, 10.9, 10.3, 15.5, 14.3, 9.7, 3.4, 8, 9.7, 2.3, 6.3, 6.3,
6.9, 5.1, 2.8, 4.6, 7.4, 15.5, 10.9, 10.3, 10.9, 9.7, 14.9,
15.5, 6.3, 10.9, 11.5, 6.9, 13.8, 10.3, 10.3, 8, 12.6, 9.2,
10.3, 10.3, 16.6, 6.9, 14.3, 8, 11.5};
long n = 111, p = 3;
main() {
printf("\nloess(&air):\n");
loess_setup(rad_temp_wind, ozone, n, p, &air);
air.model.span = 0.8;
loess(&air);
loess_summary(&air);
loess_free_mem(&air);
}

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CHANGES PLANNED SOMEDAY
1) more vertices in k-d tree for dimension > 2, to get continuity.
2) triangulation based method.
----------------------
19 Nov 1987 workspace not big enough for degree=2
22 Jan 1988 switched from depth first to breadth first tree build
14 Mar 1988 lostt.3 extra space needed if (method mod 1000 = 0),
not the documented (method/1000=0)
28 Apr 1988 l2tr.g vval2 needed to be initialized to 0
galaxy smooth needs double precision on vax
26 May 1988 bbox.g add 10% margin to allow limited extrapolation
6 June 1988 loess/lostt.f trL wasn't set if method/1000==0
10 June 1988 losave, loread
v(RCOND) 1 / max condition number
12 June 1988 lofort
21 June 1988 additional workspace for explicit L
27 June 1988 workspace checking in lowesf was slightly pessimistic
30 June 1988 Changed default fdiam to 0.
Added warning messages for memory limits and pseudoinverse.
4 Aug 1988 bbox.g changed margin from 10% to 0.5%.
24 Aug 1988 loser documentation should have specified workspace
of size ...+m*n, not ...+m**2.
Sep 1988
loess-based approximations of delta1,2.
pseudo-values, so statistics are available with robustness iterations.
reorganize error messages to better fit into S.
sample driver program.
somewhat shorter code generated by ehg170.
20 Dec 1988
workspace in loser
27 Jan 1989
workspace checking in lostt was a bit pessimistic.
3 Feb 1989
l2fit, l2tr: error message should contain sqrt(rho)
18 Dec 1989
ehg141, ehg179-ehg181: new delta approximations
24 Jan 1990
master copy moved from Sun3/180 to SGI 4D/240S
(no intentional changes)
25 Jan 1990
(many routines touched; ehg127 added) cleaned up computational
kernel, added provision for only first dd<=d variables to enter
the distance calculation ("conditionally parametric variables"),
added independent bounds on total and componentwise degree for
local polynomial model, made extrapolation warning message print
a bit more detail.
14 Mar 1990
added setLf argument to lowesd; added lowesr, lowesl for resmoothing.
-------------------------------------------------------
Converting to the new version of loess
5 April 1990
Over the past few months, a number of changes have been made to the
loess package, to provide more control over the local model, to allow
conditionally parametric variables, and to return exact statistical
quantities for the blending method. Unlike earlier internal
algorithmic improvements, this round of changes added some extra
arguments in the Fortran calling sequences. The purpose of this note
is to assist in converting programs that called the old version.
An explicit argument setLf has been added to lowesd(), since it affects
the partitioning of the workspace. To help protect against inadvertent
version mismatches, the version number that lowesd() checks has also
been changed. The componentwise degree and the specification of
conditionally nonparametric variables can be changed from the default
by modifying iv(CDEG) and iv(NDIST).
The influence matrix L for blending is now explicitly available by
calling a new subroutine lowesl(), but this loses the speed
advantage of blending. A faster, sometimes equivalent method is
to use the influence matrix that carries data values to coefficients
at the vertices of the k-d tree. This information is saved in iv(iv(Lq))
and v(iv(Lf)), for the afficionado.
The new subroutine lowesr() takes advantage of Lq and Lf to allow rapid
resmoothing for applications when only y, not x, is subject to change.
-------------------------------------------------------
7 May 1990
new delta approximations.
added prior weights to input format for sample driver.
29 May 1990
loess,lostt,loser,pseudo moved from Fortran to S.
11 Jul 1990
column equilibration, so pseudoinverse is needed less often.
27 May 1991
lowesd version 105; increased nvmax,ncmax to max(200,n).
l2fit added ihat=1 (diagL only).
ehg133,lowese removed unused arguments dist,eta.
ehg190,ehg141 changed name to lowesa, slight change to calling sequence.
ehg144 changed name to lowesc
m9rwt changed name to lowesw
pseudo changed name to lowesp
22 Jul 1991 IMPORTANT BUG FIX!
ehg131 vval2 should be dimensioned 0:d, not 0:8
26 Jul 1991
lowesd change calling sequence to provide tighter memory allocation
diff old/man/internal new/man/internal
< lowesd(105,iv,liv,lv,v,d,n,f,tdeg,setLf) setup workspace
> lowesd(106,iv,liv,lv,v,d,n,f,tdeg,nvmax,setLf) setup workspace
< liv 50+(2^d+6)*max(200,n)
< if setLf, add nf*max(200,n)
< lv 50+(3*d+4)*max(200,n)+(tau+2)*nf
< if setLf, add (d+1)*nf*max(200,n)
> liv 50+(2^d+6)*nvmax
> if setLf, add nf*nvmax
> lv 50+(3*d+4)*nvmax+(tau+2)*nf
> if setLf, add (d+1)*nf*nvmax
> nvmax limit on number of vertices for kd-tree; e.g. max(200,n)
20 Sep 1991
sample.f brought in sync with recent loess changes.
24 Dec 1991
l2fit.f fixed comment in single precision version
10 Jan 1992
ehg197.f new formula for approximating trL, valid for small f
15 May 1992
netlib/a/dloess now includes C drivers (written by Ming-Jen Shyu,
adapted from code used inside the S system)
22 Jun 1992
ehg191.f Loop 11 ran too far, picking up one more value than necessary.
The value was not used, so the loess computation itself is unaffected,
but on some systems the old code could conceivably cause a reference
to an invalid memory address and abort with a segmentation fault
message.
23 Jun 1992
S.h #include <math.h>, since loessc.c calls floor() and pow().
18 Aug 1992
netlib/a/dloess A new release with bug fixes in all the C drivers, new
example codes, and detail documentations.
25 Mar 1996
predict.c fix enormous memory leak. update email address

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%!
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showpage

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subroutine dqrsl(x,ldx,n,k,qraux,y,qy,qty,b,rsd,xb,job,info)
integer ldx,n,k,job,info
double precision x(ldx,1),qraux(1),y(1),qy(1),qty(1),b(1),rsd(1),
* xb(1)
c
c dqrsl applies the output of dqrdc to compute coordinate
c transformations, projections, and least squares solutions.
c for k .le. min(n,p), let xk be the matrix
c
c xk = (x(jpvt(1)),x(jpvt(2)), ... ,x(jpvt(k)))
c
c formed from columnns jpvt(1), ... ,jpvt(k) of the original
c n x p matrix x that was input to dqrdc (if no pivoting was
c done, xk consists of the first k columns of x in their
c original order). dqrdc produces a factored orthogonal matrix q
c and an upper triangular matrix r such that
c
c xk = q * (r)
c (0)
c
c this information is contained in coded form in the arrays
c x and qraux.
c
c on entry
c
c x double precision(ldx,p).
c x contains the output of dqrdc.
c
c ldx integer.
c ldx is the leading dimension of the array x.
c
c n integer.
c n is the number of rows of the matrix xk. it must
c have the same value as n in dqrdc.
c
c k integer.
c k is the number of columns of the matrix xk. k
c must nnot be greater than min(n,p), where p is the
c same as in the calling sequence to dqrdc.
c
c qraux double precision(p).
c qraux contains the auxiliary output from dqrdc.
c
c y double precision(n)
c y contains an n-vector that is to be manipulated
c by dqrsl.
c
c job integer.
c job specifies what is to be computed. job has
c the decimal expansion abcde, with the following
c meaning.
c
c if a.ne.0, compute qy.
c if b,c,d, or e .ne. 0, compute qty.
c if c.ne.0, compute b.
c if d.ne.0, compute rsd.
c if e.ne.0, compute xb.
c
c note that a request to compute b, rsd, or xb
c automatically triggers the computation of qty, for
c which an array must be provided in the calling
c sequence.
c
c on return
c
c qy double precision(n).
c qy conntains q*y, if its computation has been
c requested.
c
c qty double precision(n).
c qty contains trans(q)*y, if its computation has
c been requested. here trans(q) is the
c transpose of the matrix q.
c
c b double precision(k)
c b contains the solution of the least squares problem
c
c minimize norm2(y - xk*b),
c
c if its computation has been requested. (note that
c if pivoting was requested in dqrdc, the j-th
c component of b will be associated with column jpvt(j)
c of the original matrix x that was input into dqrdc.)
c
c rsd double precision(n).
c rsd contains the least squares residual y - xk*b,
c if its computation has been requested. rsd is
c also the orthogonal projection of y onto the
c orthogonal complement of the column space of xk.
c
c xb double precision(n).
c xb contains the least squares approximation xk*b,
c if its computation has been requested. xb is also
c the orthogonal projection of y onto the column space
c of x.
c
c info integer.
c info is zero unless the computation of b has
c been requested and r is exactly singular. in
c this case, info is the index of the first zero
c diagonal element of r and b is left unaltered.
c
c the parameters qy, qty, b, rsd, and xb are not referenced
c if their computation is not requested and in this case
c can be replaced by dummy variables in the calling program.
c to save storage, the user may in some cases use the same
c array for different parameters in the calling sequence. a
c frequently occuring example is when one wishes to compute
c any of b, rsd, or xb and does not need y or qty. in this
c case one may identify y, qty, and one of b, rsd, or xb, while
c providing separate arrays for anything else that is to be
c computed. thus the calling sequence
c
c call dqrsl(x,ldx,n,k,qraux,y,dum,y,b,y,dum,110,info)
c
c will result in the computation of b and rsd, with rsd
c overwriting y. more generally, each item in the following
c list contains groups of permissible identifications for
c a single callinng sequence.
c
c 1. (y,qty,b) (rsd) (xb) (qy)
c
c 2. (y,qty,rsd) (b) (xb) (qy)
c
c 3. (y,qty,xb) (b) (rsd) (qy)
c
c 4. (y,qy) (qty,b) (rsd) (xb)
c
c 5. (y,qy) (qty,rsd) (b) (xb)
c
c 6. (y,qy) (qty,xb) (b) (rsd)
c
c in any group the value returned in the array allocated to
c the group corresponds to the last member of the group.
c
c linpack. this version dated 08/14/78 .
c g.w. stewart, university of maryland, argonne national lab.
c
c dqrsl uses the following functions and subprograms.
c
c blas daxpy,dcopy,ddot
c fortran dabs,min0,mod
c
c internal variables
c
integer i,j,jj,ju,kp1
double precision ddot,t,temp
logical cb,cqy,cqty,cr,cxb
c
c
c set info flag.
c
info = 0
c
c determine what is to be computed.
c
cqy = job/10000 .ne. 0
cqty = mod(job,10000) .ne. 0
cb = mod(job,1000)/100 .ne. 0
cr = mod(job,100)/10 .ne. 0
cxb = mod(job,10) .ne. 0
ju = min0(k,n-1)
c
c special action when n=1.
c
if (ju .ne. 0) go to 40
if (cqy) qy(1) = y(1)
if (cqty) qty(1) = y(1)
if (cxb) xb(1) = y(1)
if (.not.cb) go to 30
if (x(1,1) .ne. 0.0d0) go to 10
info = 1
go to 20
10 continue
b(1) = y(1)/x(1,1)
20 continue
30 continue
if (cr) rsd(1) = 0.0d0
go to 250
40 continue
c
c set up to compute qy or qty.
c
if (cqy) call dcopy(n,y,1,qy,1)
if (cqty) call dcopy(n,y,1,qty,1)
if (.not.cqy) go to 70
c
c compute qy.
c
do 60 jj = 1, ju
j = ju - jj + 1
if (qraux(j) .eq. 0.0d0) go to 50
temp = x(j,j)
x(j,j) = qraux(j)
t = -ddot(n-j+1,x(j,j),1,qy(j),1)/x(j,j)
call daxpy(n-j+1,t,x(j,j),1,qy(j),1)
x(j,j) = temp
50 continue
60 continue
70 continue
if (.not.cqty) go to 100
c
c compute trans(q)*y.
c
do 90 j = 1, ju
if (qraux(j) .eq. 0.0d0) go to 80
temp = x(j,j)
x(j,j) = qraux(j)
t = -ddot(n-j+1,x(j,j),1,qty(j),1)/x(j,j)
call daxpy(n-j+1,t,x(j,j),1,qty(j),1)
x(j,j) = temp
80 continue
90 continue
100 continue
c
c set up to compute b, rsd, or xb.
c
if (cb) call dcopy(k,qty,1,b,1)
kp1 = k + 1
if (cxb) call dcopy(k,qty,1,xb,1)
if (cr .and. k .lt. n) call dcopy(n-k,qty(kp1),1,rsd(kp1),1)
if (.not.cxb .or. kp1 .gt. n) go to 120
do 110 i = kp1, n
xb(i) = 0.0d0
110 continue
120 continue
if (.not.cr) go to 140
do 130 i = 1, k
rsd(i) = 0.0d0
130 continue
140 continue
if (.not.cb) go to 190
c
c compute b.
c
do 170 jj = 1, k
j = k - jj + 1
if (x(j,j) .ne. 0.0d0) go to 150
info = j
c ......exit
go to 180
150 continue
b(j) = b(j)/x(j,j)
if (j .eq. 1) go to 160
t = -b(j)
call daxpy(j-1,t,x(1,j),1,b,1)
160 continue
170 continue
180 continue
190 continue
if (.not.cr .and. .not.cxb) go to 240
c
c compute rsd or xb as required.
c
do 230 jj = 1, ju
j = ju - jj + 1
if (qraux(j) .eq. 0.0d0) go to 220
temp = x(j,j)
x(j,j) = qraux(j)
if (.not.cr) go to 200
t = -ddot(n-j+1,x(j,j),1,rsd(j),1)/x(j,j)
call daxpy(n-j+1,t,x(j,j),1,rsd(j),1)
200 continue
if (.not.cxb) go to 210
t = -ddot(n-j+1,x(j,j),1,xb(j),1)/x(j,j)
call daxpy(n-j+1,t,x(j,j),1,xb(j),1)
210 continue
x(j,j) = temp
220 continue
230 continue
240 continue
250 continue
return
end

481
pmsco/loess/dsvdc.f Normal file
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@ -0,0 +1,481 @@
subroutine dsvdc(x,ldx,n,p,s,e,u,ldu,v,ldv,work,job,info)
integer ldx,n,p,ldu,ldv,job,info
double precision x(ldx,1),s(1),e(1),u(ldu,1),v(ldv,1),work(1)
c
c
c dsvdc is a subroutine to reduce a double precision nxp matrix x
c by orthogonal transformations u and v to diagonal form. the
c diagonal elements s(i) are the singular values of x. the
c columns of u are the corresponding left singular vectors,
c and the columns of v the right singular vectors.
c
c on entry
c
c x double precision(ldx,p), where ldx.ge.n.
c x contains the matrix whose singular value
c decomposition is to be computed. x is
c destroyed by dsvdc.
c
c ldx integer.
c ldx is the leading dimension of the array x.
c
c n integer.
c n is the number of rows of the matrix x.
c
c p integer.
c p is the number of columns of the matrix x.
c
c ldu integer.
c ldu is the leading dimension of the array u.
c (see below).
c
c ldv integer.
c ldv is the leading dimension of the array v.
c (see below).
c
c work double precision(n).
c work is a scratch array.
c
c job integer.
c job controls the computation of the singular
c vectors. it has the decimal expansion ab
c with the following meaning
c
c a.eq.0 do not compute the left singular
c vectors.
c a.eq.1 return the n left singular vectors
c in u.
c a.ge.2 return the first min(n,p) singular
c vectors in u.
c b.eq.0 do not compute the right singular
c vectors.
c b.eq.1 return the right singular vectors
c in v.
c
c on return
c
c s double precision(mm), where mm=min(n+1,p).
c the first min(n,p) entries of s contain the
c singular values of x arranged in descending
c order of magnitude.
c
c e double precision(p),
c e ordinarily contains zeros. however see the
c discussion of info for exceptions.
c
c u double precision(ldu,k), where ldu.ge.n. if
c joba.eq.1 then k.eq.n, if joba.ge.2
c then k.eq.min(n,p).
c u contains the matrix of left singular vectors.
c u is not referenced if joba.eq.0. if n.le.p
c or if joba.eq.2, then u may be identified with x
c in the subroutine call.
c
c v double precision(ldv,p), where ldv.ge.p.
c v contains the matrix of right singular vectors.
c v is not referenced if job.eq.0. if p.le.n,
c then v may be identified with x in the
c subroutine call.
c
c info integer.
c the singular values (and their corresponding
c singular vectors) s(info+1),s(info+2),...,s(m)
c are correct (here m=min(n,p)). thus if
c info.eq.0, all the singular values and their
c vectors are correct. in any event, the matrix
c b = trans(u)*x*v is the bidiagonal matrix
c with the elements of s on its diagonal and the
c elements of e on its super-diagonal (trans(u)
c is the transpose of u). thus the singular
c values of x and b are the same.
c
c linpack. this version dated 08/14/78 .
c correction made to shift 2/84.
c g.w. stewart, university of maryland, argonne national lab.
c
c dsvdc uses the following functions and subprograms.
c
c external drot
c blas daxpy,ddot,dscal,dswap,dnrm2,drotg
c fortran dabs,dmax1,max0,min0,mod,dsqrt
c
c internal variables
c
integer i,iter,j,jobu,k,kase,kk,l,ll,lls,lm1,lp1,ls,lu,m,maxit,
* mm,mm1,mp1,nct,nctp1,ncu,nrt,nrtp1
double precision ddot,t,r
double precision b,c,cs,el,emm1,f,g,dnrm2,scale,shift,sl,sm,sn,
* smm1,t1,test,ztest
logical wantu,wantv
c
c
c set the maximum number of iterations.
c
maxit = 30
c
c determine what is to be computed.
c
wantu = .false.
wantv = .false.
jobu = mod(job,100)/10
ncu = n
if (jobu .gt. 1) ncu = min0(n,p)
if (jobu .ne. 0) wantu = .true.
if (mod(job,10) .ne. 0) wantv = .true.
c
c reduce x to bidiagonal form, storing the diagonal elements
c in s and the super-diagonal elements in e.
c
info = 0
nct = min0(n-1,p)
nrt = max0(0,min0(p-2,n))
lu = max0(nct,nrt)
if (lu .lt. 1) go to 170
do 160 l = 1, lu
lp1 = l + 1
if (l .gt. nct) go to 20
c
c compute the transformation for the l-th column and
c place the l-th diagonal in s(l).
c
s(l) = dnrm2(n-l+1,x(l,l),1)
if (s(l) .eq. 0.0d0) go to 10
if (x(l,l) .ne. 0.0d0) s(l) = dsign(s(l),x(l,l))
call dscal(n-l+1,1.0d0/s(l),x(l,l),1)
x(l,l) = 1.0d0 + x(l,l)
10 continue
s(l) = -s(l)
20 continue
if (p .lt. lp1) go to 50
do 40 j = lp1, p
if (l .gt. nct) go to 30
if (s(l) .eq. 0.0d0) go to 30
c
c apply the transformation.
c
t = -ddot(n-l+1,x(l,l),1,x(l,j),1)/x(l,l)
call daxpy(n-l+1,t,x(l,l),1,x(l,j),1)
30 continue
c
c place the l-th row of x into e for the
c subsequent calculation of the row transformation.
c
e(j) = x(l,j)
40 continue
50 continue
if (.not.wantu .or. l .gt. nct) go to 70
c
c place the transformation in u for subsequent back
c multiplication.
c
do 60 i = l, n
u(i,l) = x(i,l)
60 continue
70 continue
if (l .gt. nrt) go to 150
c
c compute the l-th row transformation and place the
c l-th super-diagonal in e(l).
c
e(l) = dnrm2(p-l,e(lp1),1)
if (e(l) .eq. 0.0d0) go to 80
if (e(lp1) .ne. 0.0d0) e(l) = dsign(e(l),e(lp1))
call dscal(p-l,1.0d0/e(l),e(lp1),1)
e(lp1) = 1.0d0 + e(lp1)
80 continue
e(l) = -e(l)
if (lp1 .gt. n .or. e(l) .eq. 0.0d0) go to 120
c
c apply the transformation.
c
do 90 i = lp1, n
work(i) = 0.0d0
90 continue
do 100 j = lp1, p
call daxpy(n-l,e(j),x(lp1,j),1,work(lp1),1)
100 continue
do 110 j = lp1, p
call daxpy(n-l,-e(j)/e(lp1),work(lp1),1,x(lp1,j),1)
110 continue
120 continue
if (.not.wantv) go to 140
c
c place the transformation in v for subsequent
c back multiplication.
c
do 130 i = lp1, p
v(i,l) = e(i)
130 continue
140 continue
150 continue
160 continue
170 continue
c
c set up the final bidiagonal matrix or order m.
c
m = min0(p,n+1)
nctp1 = nct + 1
nrtp1 = nrt + 1
if (nct .lt. p) s(nctp1) = x(nctp1,nctp1)
if (n .lt. m) s(m) = 0.0d0
if (nrtp1 .lt. m) e(nrtp1) = x(nrtp1,m)
e(m) = 0.0d0
c
c if required, generate u.
c
if (.not.wantu) go to 300
if (ncu .lt. nctp1) go to 200
do 190 j = nctp1, ncu
do 180 i = 1, n
u(i,j) = 0.0d0
180 continue
u(j,j) = 1.0d0
190 continue
200 continue
if (nct .lt. 1) go to 290
do 280 ll = 1, nct
l = nct - ll + 1
if (s(l) .eq. 0.0d0) go to 250
lp1 = l + 1
if (ncu .lt. lp1) go to 220
do 210 j = lp1, ncu
t = -ddot(n-l+1,u(l,l),1,u(l,j),1)/u(l,l)
call daxpy(n-l+1,t,u(l,l),1,u(l,j),1)
210 continue
220 continue
call dscal(n-l+1,-1.0d0,u(l,l),1)
u(l,l) = 1.0d0 + u(l,l)
lm1 = l - 1
if (lm1 .lt. 1) go to 240
do 230 i = 1, lm1
u(i,l) = 0.0d0
230 continue
240 continue
go to 270
250 continue
do 260 i = 1, n
u(i,l) = 0.0d0
260 continue
u(l,l) = 1.0d0
270 continue
280 continue
290 continue
300 continue
c
c if it is required, generate v.
c
if (.not.wantv) go to 350
do 340 ll = 1, p
l = p - ll + 1
lp1 = l + 1
if (l .gt. nrt) go to 320
if (e(l) .eq. 0.0d0) go to 320
do 310 j = lp1, p
t = -ddot(p-l,v(lp1,l),1,v(lp1,j),1)/v(lp1,l)
call daxpy(p-l,t,v(lp1,l),1,v(lp1,j),1)
310 continue
320 continue
do 330 i = 1, p
v(i,l) = 0.0d0
330 continue
v(l,l) = 1.0d0
340 continue
350 continue
c
c main iteration loop for the singular values.
c
mm = m
iter = 0
360 continue
c
c quit if all the singular values have been found.
c
c ...exit
if (m .eq. 0) go to 620
c
c if too many iterations have been performed, set
c flag and return.
c
if (iter .lt. maxit) go to 370
info = m
c ......exit
go to 620
370 continue
c
c this section of the program inspects for
c negligible elements in the s and e arrays. on
c completion the variables kase and l are set as follows.
c
c kase = 1 if s(m) and e(l-1) are negligible and l.lt.m
c kase = 2 if s(l) is negligible and l.lt.m
c kase = 3 if e(l-1) is negligible, l.lt.m, and
c s(l), ..., s(m) are not negligible (qr step).
c kase = 4 if e(m-1) is negligible (convergence).
c
do 390 ll = 1, m
l = m - ll
c ...exit
if (l .eq. 0) go to 400
test = dabs(s(l)) + dabs(s(l+1))
ztest = test + dabs(e(l))
if (ztest .ne. test) go to 380
e(l) = 0.0d0
c ......exit
go to 400
380 continue
390 continue
400 continue
if (l .ne. m - 1) go to 410
kase = 4
go to 480
410 continue
lp1 = l + 1
mp1 = m + 1
do 430 lls = lp1, mp1
ls = m - lls + lp1
c ...exit
if (ls .eq. l) go to 440
test = 0.0d0
if (ls .ne. m) test = test + dabs(e(ls))
if (ls .ne. l + 1) test = test + dabs(e(ls-1))
ztest = test + dabs(s(ls))
if (ztest .ne. test) go to 420
s(ls) = 0.0d0
c ......exit
go to 440
420 continue
430 continue
440 continue
if (ls .ne. l) go to 450
kase = 3
go to 470
450 continue
if (ls .ne. m) go to 460
kase = 1
go to 470
460 continue
kase = 2
l = ls
470 continue
480 continue
l = l + 1
c
c perform the task indicated by kase.
c
go to (490,520,540,570), kase
c
c deflate negligible s(m).
c
490 continue
mm1 = m - 1
f = e(m-1)
e(m-1) = 0.0d0
do 510 kk = l, mm1
k = mm1 - kk + l
t1 = s(k)
call drotg(t1,f,cs,sn)
s(k) = t1
if (k .eq. l) go to 500
f = -sn*e(k-1)
e(k-1) = cs*e(k-1)
500 continue
if (wantv) call drot(p,v(1,k),1,v(1,m),1,cs,sn)
510 continue
go to 610
c
c split at negligible s(l).
c
520 continue
f = e(l-1)
e(l-1) = 0.0d0
do 530 k = l, m
t1 = s(k)
call drotg(t1,f,cs,sn)
s(k) = t1
f = -sn*e(k)
e(k) = cs*e(k)
if (wantu) call drot(n,u(1,k),1,u(1,l-1),1,cs,sn)
530 continue
go to 610
c
c perform one qr step.
c
540 continue
c
c calculate the shift.
c
scale = dmax1(dabs(s(m)),dabs(s(m-1)),dabs(e(m-1)),
* dabs(s(l)),dabs(e(l)))
sm = s(m)/scale
smm1 = s(m-1)/scale
emm1 = e(m-1)/scale
sl = s(l)/scale
el = e(l)/scale
b = ((smm1 + sm)*(smm1 - sm) + emm1**2)/2.0d0
c = (sm*emm1)**2
shift = 0.0d0
if (b .eq. 0.0d0 .and. c .eq. 0.0d0) go to 550
shift = dsqrt(b**2+c)
if (b .lt. 0.0d0) shift = -shift
shift = c/(b + shift)
550 continue
f = (sl + sm)*(sl - sm) + shift
g = sl*el
c
c chase zeros.
c
mm1 = m - 1
do 560 k = l, mm1
call drotg(f,g,cs,sn)
if (k .ne. l) e(k-1) = f
f = cs*s(k) + sn*e(k)
e(k) = cs*e(k) - sn*s(k)
g = sn*s(k+1)
s(k+1) = cs*s(k+1)
if (wantv) call drot(p,v(1,k),1,v(1,k+1),1,cs,sn)
call drotg(f,g,cs,sn)
s(k) = f
f = cs*e(k) + sn*s(k+1)
s(k+1) = -sn*e(k) + cs*s(k+1)
g = sn*e(k+1)
e(k+1) = cs*e(k+1)
if (wantu .and. k .lt. n)
* call drot(n,u(1,k),1,u(1,k+1),1,cs,sn)
560 continue
e(m-1) = f
iter = iter + 1
go to 610
c
c convergence.
c
570 continue
c
c make the singular value positive.
c
if (s(l) .ge. 0.0d0) go to 580
s(l) = -s(l)
if (wantv) call dscal(p,-1.0d0,v(1,l),1)
580 continue
c
c order the singular value.
c
590 if (l .eq. mm) go to 600
c ...exit
if (s(l) .ge. s(l+1)) go to 600
t = s(l)
s(l) = s(l+1)
s(l+1) = t
if (wantv .and. l .lt. p)
* call dswap(p,v(1,l),1,v(1,l+1),1)
if (wantu .and. l .lt. n)
* call dswap(n,u(1,l),1,u(1,l+1),1)
l = l + 1
go to 590
600 continue
iter = 0
m = m - 1
610 continue
go to 360
620 continue
return
end

93
pmsco/loess/ethanol.c Normal file
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#include <stdio.h>
#include "loess.h"
struct loess_struct ethanol, ethanol_cp;
struct pred_struct ethanol_pred, ethanol_grid;
struct ci_struct ethanol_ci;
double NOx[] = {3.741, 2.295, 1.498, 2.881, 0.76, 3.12, 0.638, 1.17, 2.358,
0.606, 3.669, 1, 0.981, 1.192, 0.926, 1.59, 1.806, 1.962,
4.028, 3.148, 1.836, 2.845, 1.013, 0.414, 0.812, 0.374, 3.623,
1.869, 2.836, 3.567, 0.866, 1.369, 0.542, 2.739, 1.2, 1.719,
3.423, 1.634, 1.021, 2.157, 3.361, 1.39, 1.947, 0.962, 0.571,
2.219, 1.419, 3.519, 1.732, 3.206, 2.471, 1.777, 2.571, 3.952,
3.931, 1.587, 1.397, 3.536, 2.202, 0.756, 1.62, 3.656, 2.964,
3.76, 0.672, 3.677, 3.517, 3.29, 1.139, 0.727, 2.581, 0.923,
1.527, 3.388, 2.085, 0.966, 3.488, 0.754, 0.797, 2.064, 3.732,
0.586, 0.561, 0.563, 0.678, 0.37, 0.53, 1.9};
double C_E[] = {12, 12, 12, 12, 12, 9, 9, 9, 12, 12, 12, 12, 15, 18, 7.5, 12,
12, 15, 15, 9, 9, 7.5, 7.5, 18, 18, 15, 15, 7.5, 7.5, 9, 15, 15,
15, 15, 15, 9, 9, 7.5, 7.5, 7.5, 18, 18, 18, 18, 9, 9, 9, 9,
7.5, 7.5, 7.5, 15, 18, 18, 15, 15, 7.5, 7.5, 7.5, 7.5, 7.5, 7.5,
7.5, 18, 18, 18, 12, 12, 9, 9, 9, 15, 15, 15, 15, 15, 7.5, 7.5,
9, 7.5, 18, 18, 7.5, 9, 12, 15, 18, 18,
0.907, 0.761, 1.108, 1.016, 1.189, 1.001, 1.231, 1.123, 1.042,
1.215, 0.93, 1.152, 1.138, 0.601, 0.696, 0.686, 1.072, 1.074,
0.934, 0.808, 1.071, 1.009, 1.142, 1.229, 1.175, 0.568, 0.977,
0.767, 1.006, 0.893, 1.152, 0.693, 1.232, 1.036, 1.125, 1.081,
0.868, 0.762, 1.144, 1.045, 0.797, 1.115, 1.07, 1.219, 0.637,
0.733, 0.715, 0.872, 0.765, 0.878, 0.811, 0.676, 1.045, 0.968,
0.846, 0.684, 0.729, 0.911, 0.808, 1.168, 0.749, 0.892, 1.002,
0.812, 1.23, 0.804, 0.813, 1.002, 0.696, 1.199, 1.03, 0.602,
0.694, 0.816, 1.037, 1.181, 0.899, 1.227, 1.18, 0.795, 0.99,
1.201, 0.629, 0.608, 0.584, 0.562, 0.535, 0.655};
double newdata[] = {7.5, 9.0, 12.0, 15.0, 18.0, 0.6, 0.8, 1.0, 0.8, 0.6};
double Cmin = 7.5, Cmax = 18.0, Emin = 0.535, Emax = 1.232;
double Cm[7], Em[16], grid[224];
double tmp, coverage = .99;
int n = 88, p = 2, m = 5, se_fit = FALSE;
int i, j, k;
main() {
printf("\nloess(&ethanol): (span = 0.5)\n");
loess_setup(C_E, NOx, n, p, &ethanol);
ethanol.model.span = 0.5;
loess(&ethanol);
loess_summary(&ethanol);
printf("\nloess(&ethanol): (span = 0.25)\n");
ethanol.model.span = 0.25;
loess(&ethanol);
loess_summary(&ethanol);
printf("\nloess(&ethanol_cp): (span = 0.25)\n");
loess_setup(C_E, NOx, n, p, &ethanol_cp);
ethanol_cp.model.span = 0.25;
ethanol_cp.model.parametric[0] = TRUE;
ethanol_cp.model.drop_square[0] = TRUE;
loess(&ethanol_cp);
loess_summary(&ethanol_cp);
printf("\nloess(&ethanol_cp): (span = 0.5)\n");
ethanol_cp.model.span = 0.5;
loess(&ethanol_cp);
loess_summary(&ethanol_cp);
printf("\npredict(newdata, m, &ethanol, &ethanol_pred, %d):\n", se_fit);
predict(newdata, m, &ethanol_cp, &ethanol_pred, se_fit);
for(i = 0; i < m; i++)
printf("%g ", ethanol_pred.fit[i]);
printf("\n");
m = 112;
se_fit = TRUE;
tmp = (Cmax - Cmin) / 6;
for(i = 0; i < 7; i++)
Cm[i] = Cmin + tmp * i;
tmp = (Emax - Emin) / 15;
for(i = 0; i < 16; i++)
Em[i] = Emin + tmp * i;
for(i = 0; i < 16; i++) {
k = i * 7;
for(j = 0; j < 7; j++) {
grid[k + j] = Cm[j];
grid[m + k + j] = Em[i];
}
}
predict(grid, m, &ethanol_cp, &ethanol_grid, se_fit);
pointwise(&ethanol_grid, m, coverage, &ethanol_ci);
loess_free_mem(&ethanol);
loess_free_mem(&ethanol_cp);
pred_free_mem(&ethanol_pred);
pred_free_mem(&ethanol_grid);
}

7
pmsco/loess/fix_main.c Normal file
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@ -0,0 +1,7 @@
// workaround for linker error
// "libf2c.so.0: undefined symbol: MAIN__ "
//
int MAIN__()
{ return(0);
}

204
pmsco/loess/galaxy.c Normal file
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@ -0,0 +1,204 @@
#include <stdio.h>
#include "loess.h"
struct loess_struct galaxy;
struct pred_struct galaxy_contour, spine_fit, spine_se;
struct ci_struct spine_ci;
double velocity[] = {1769, 1749, 1749, 1758, 1750, 1745, 1750, 1753, 1734,
1710, 1711, 1709, 1674, 1665, 1680, 1648, 1626, 1581, 1602,
1558, 1538, 1506, 1521, 1498, 1501, 1491, 1481, 1468, 1455,
1454, 1456, 1459, 1451, 1465, 1451, 1486, 1433, 1631, 1618,
1607, 1608, 1601, 1603, 1612, 1607, 1618, 1649, 1595, 1580,
1574, 1574, 1559, 1578, 1591, 1579, 1588, 1581, 1569, 1572,
1584, 1565, 1718, 1711, 1710, 1715, 1713, 1717, 1715, 1712,
1710, 1692, 1669, 1679, 1691, 1647, 1630, 1616, 1576, 1561,
1558, 1538, 1525, 1509, 1501, 1494, 1489, 1493, 1487, 1495,
1511, 1505, 1508, 1507, 1513, 1493, 1495, 1736, 1744, 1765,
1766, 1764, 1715, 1751, 1761, 1763, 1758, 1743, 1738, 1732,
1734, 1723, 1706, 1665, 1677, 1679, 1601, 1629, 1621, 1574,
1559, 1540, 1525, 1517, 1506, 1481, 1465, 1468, 1465, 1454,
1448, 1441, 1441, 1430, 1434, 1445, 1464, 1471, 1442, 1436,
1434, 1428, 1558, 1563, 1581, 1548, 1572, 1574, 1578, 1576,
1583, 1584, 1566, 1568, 1577, 1587, 1606, 1593, 1584, 1595,
1617, 1552, 1597, 1615, 1626, 1626, 1586, 1624, 1600, 1585,
1738, 1690, 1729, 1719, 1702, 1754, 1741, 1736, 1731, 1725,
1710, 1673, 1669, 1641, 1675, 1681, 1645, 1594, 1583, 1599,
1578, 1548, 1543, 1537, 1543, 1519, 1500, 1488, 1486, 1483,
1481, 1485, 1480, 1479, 1505, 1482, 1481, 1489, 1531, 1533,
1539, 1526, 1551, 1549, 1532, 1538, 1550, 1536, 1519, 1536,
1535, 1536, 1533, 1528, 1539, 1546, 1552, 1557, 1573, 1553,
1576, 1591, 1591, 1624, 1633, 1597, 1605, 1629, 1658, 1664,
1667, 1671, 1687, 1682, 1668, 1673, 1684, 1668, 1618, 1658,
1644, 1647, 1642, 1616, 1629, 1610, 1603, 1613, 1603, 1606,
1603, 1608, 1613, 1616, 1615, 1611, 1580, 1580, 1586, 1591,
1592, 1562, 1572, 1589, 1588, 1585, 1586, 1573, 1573, 1558,
1566, 1740, 1704, 1748, 1757, 1775, 1765, 1762, 1752, 1752,
1753, 1753, 1748, 1730, 1709, 1688, 1687, 1678, 1654, 1634,
1611, 1590, 1562, 1565, 1541, 1537, 1515, 1498, 1479, 1481,
1475, 1466, 1461, 1457, 1455, 1452, 1453, 1448, 1469, 1456,
1448, 1409, 1416, 1429};
double direction[] = {8.46279, 7.96498, 7.46717, 6.96936, 6.47154, 5.97373,
5.47592, 4.97811, 4.4803, 3.98249, 3.46303, 2.96522,
2.46741, 1.9696, 1.47179, 0.973978, 0.476167, -0.021644,
-0.519455, -1.01727, -1.51508, -2.01289, -2.5107,
-3.00851, -3.52797, -4.02578, -4.52359, -5.0214,
-5.51921, -6.01702, -6.51483, -7.01264, -7.51045,
-8.00827, -8.50608, -9.5017, -11.0168, 27.8244, 21.088,
18.8425, 16.597, 14.3516, 12.1061, 9.86059, 7.61511,
5.272, 3.02652, 0.781037, -1.46444, -3.70992, -5.95541,
-8.20089, -10.4464, -12.6918, -14.9373, -17.1828,
-19.4283, -21.6738, -23.9193, -26.2624, -28.5078,
23.8699, 22.3013, 20.7327, 19.1642, 17.5956, 16.027,
14.3902, 12.8216, 11.253, 9.68438, 8.11578, 6.54718,
4.97859, 3.40999, 1.8414, 0.272799, -1.2958, -2.86439,
-4.43299, -6.00159, -7.63838, -9.20698, -10.7756,
-12.3442, -13.9128, -15.4814, -17.05, -18.6186,
-20.1872, -21.7557, -23.3243, -24.8929, -26.4615,
-28.0301, -29.6669, 18.4201, 17.5959, 16.7716, 15.9474,
14.263, 13.4388, 12.6146, 11.7903, 10.9661, 10.1418,
9.31757, 8.49332, 7.66907, 6.84483, 6.02058, 5.19634,
4.37209, 3.54784, 2.68776, 1.86351, 1.03927, 0.215021,
-0.609226, -1.43347, -2.25772, -3.08196, -3.90621,
-4.73046, -5.5547, -6.37895, -7.2032, -8.02744,
-8.88752, -9.71177, -10.536, -11.3603, -12.1845,
-13.0088, -13.833, -14.6572, -15.4815, -16.3057,
-17.13, -17.9542, -18.7785, 25.8899, 24.2078, 22.4526,
20.8436, 19.1615, 17.4794, 15.7972, 14.1151, 12.433,
10.7509, 9.06879, 7.31354, 5.70456, 3.94931, 2.19406,
0.511948, -1.09703, -2.77914, -4.46126, -6.07024,
-7.82548, -9.5076, -11.1897, -12.8718, -14.5539,
-16.2361, -23.1108, -24.7198, 1.97596, 1.77531, 1.67498,
1.57466, 1.47434, 1.37401, 1.27369, 1.17336, 1.07304,
0.972712, 0.872388, 0.767701, 0.667377, 0.567052,
0.466727, 0.366403, 0.266078, 0.165754, 0.0654291,
-0.0348955, -0.13522, -0.235545, -0.335869, -0.436194,
-0.536518, -0.636843, -0.74153, -0.841854, -0.942179,
-1.0425, -1.14283, -1.24315, -1.34348, -1.4438,
-1.54413, -1.64445, -1.74478, -1.8451, 24.8532, 23.827,
22.8007, 21.7298, 20.7036, 19.6773, 18.6511, 16.5539,
15.5723, 14.546, 13.4752, 12.4489, 11.4227, 10.3964,
9.37015, 8.3439, 7.31764, 6.29139, 5.26513, 4.23888,
3.21262, 2.18637, 1.16011, 0.133859, -0.937015,
-1.96327, -2.98953, -4.01578, -5.04204, -6.06829,
-7.04993, -8.07618, -9.14706, -10.1733, -11.1996,
-12.2258, -13.2521, -14.2783, -15.3046, -16.3308,
-17.3571, -18.3834, -19.4096, -20.4359, -21.4621,
-22.4884, 29.4841, 27.0434, 25.0908, 22.6501, 20.4046,
18.1591, 15.9136, 13.7658, 11.4227, 9.17718, 6.9317,
4.58859, 2.44074, 0.0976296, -2.05022, -4.19807,
-6.63881, -8.88429, -11.1298, -13.2776, -15.5231,
-17.8662, -20.1117, -22.3572, -24.6027, -26.8481,
-29.0936, 10.8869, 9.39348, 8.91731, 8.39786, 7.92169,
7.42388, 6.92607, 6.42826, 5.9088, 5.41099, 4.91318,
4.41537, 3.91756, 3.44139, 2.92193, 2.42412, 1.92631,
1.4285, 0.93069, 0.432879, -0.0649319, -0.562743,
-1.06055, -1.55837, -2.07782, -2.55399, -3.07344,
-3.57125, -4.06906, -4.56688, -5.06469, -5.5625,
-6.06031, -6.55812, -7.05593, -7.57539, -8.0732,
-8.54937, -9.09046, -9.58827, -10.0428, -10.5406,
-11.0601,
-38.1732, -35.9277, -33.6822, -31.4367, -29.1912,
-26.9458, -24.7003, -22.4548, -20.2093, -17.9638, -15.6207,
-13.3753, -11.1298, -8.88429, -6.63881, -4.39333, -2.14785,
0.0976296, 2.34311, 4.58859, 6.83407, 9.07955, 11.325,
13.5705, 15.9136, 18.1591, 20.4046, 22.6501, 24.8955,
27.141, 29.3865, 31.632, 33.8775, 36.123, 38.3684, 42.8594,
49.6935, 6.16853, 4.6751, 4.17728, 3.67947, 3.18166, 2.68385,
2.18604, 1.68823, 1.16877, 0.670963, 0.173152, -0.324659,
-0.822471, -1.32028, -1.81809, -2.3159, -2.81371, -3.31153,
-3.80934, -4.30715, -4.80496, -5.30277, -5.82223, -6.32004,
-25.5974, -23.9153, -22.2332, -20.551, -18.8689, -17.1868,
-15.4316, -13.7494, -12.0673, -10.3852, -8.70311, -7.021,
-5.33888, -3.65677, -1.97466, -0.292541, 1.38957, 3.07169,
4.7538, 6.43591, 8.19116, 9.87327, 11.5554, 13.2375, 14.9196,
16.6017, 18.2838, 19.966, 21.6481, 23.3302, 25.0123, 26.6944,
28.3765, 30.0586, 31.8139, -47.986, -45.8388, -43.6916,
-41.5443, -37.1565, -35.0093, -32.862, -30.7148, -28.5676,
-26.4203, -24.2731, -22.1259, -19.9786, -17.8314, -15.6842,
-13.5369, -11.3897, -9.24245, -7.00185, -4.85462, -2.70738,
-0.560148, 1.58709, 3.73432, 5.88156, 8.02879, 10.176,
12.3233, 14.4705, 16.6177, 18.765, 20.9122, 23.1528, 25.3,
27.4473, 29.5945, 31.7417, 33.889, 36.0362, 38.1834, 40.3307,
42.4779, 44.6251, 46.7724, 48.9196, 24.1427, 22.5741, 20.9373,
19.437, 17.8684, 16.2998, 14.7312, 13.1626, 11.594, 10.0254,
8.45678, 6.81998, 5.31959, 3.68279, 2.04599, 0.477399, -1.023,
-2.59159, -4.16019, -5.66059, -7.29738, -8.86598, -10.4346,
-12.0032, -13.5718, -15.1404, -21.5511, -23.0515, -45.2569,
-40.6613, -38.3635, -36.0656, -33.7678, -31.47, -29.1722,
-26.8744, -24.5766, -22.2788, -19.981, -17.5832, -15.2854,
-12.9876, -10.6898, -8.392, -6.09419, -3.79638, -1.49857,
0.799239, 3.09705, 5.39486, 7.69267, 9.99048, 12.2883,
14.5861, 16.9838, 19.2816, 21.5794, 23.8773, 26.1751, 28.4729,
30.7707, 33.0685, 35.3663, 37.6641, 39.9619, 42.2597, 49.8478,
47.7895, 45.7311, 43.5833, 41.525, 39.4666, 37.4083, 33.2021,
31.2332, 29.1749, 27.027, 24.9687, 22.9103, 20.852, 18.7936,
16.7353, 14.6769, 12.6186, 10.5602, 8.50188, 6.44353, 4.38518,
2.32683, 0.26848, -1.87936, -3.93771, -5.99606, -8.05441,
-10.1128, -12.1711, -14.14, -16.1983, -18.3462, -20.4045,
-22.4629, -24.5212, -26.5796, -28.6379, -30.6962, -32.7546,
-34.8129, -36.8713, -38.9296, -40.988, -43.0463, -45.1047,
6.53648, 5.99538, 5.5625, 5.0214, 4.52359, 4.02578, 3.52797,
3.0518, 2.53234, 2.03453, 1.53672, 1.01727, 0.541099,
0.021644, -0.454523, -0.93069, -1.47179, -1.9696, -2.46741,
-2.94358, -3.44139, -3.96084, -4.45866, -4.95647, -5.45428,
-5.95209, -6.4499, -49.1077, -42.3712, -40.2234, -37.8803,
-35.7324, -33.487, -31.2415, -28.996, -26.6529, -24.4074,
-22.1619, -19.9164, -17.671, -15.5231, -13.18, -10.9345,
-8.68903, -6.44355, -4.19807, -1.95259, 0.292889, 2.53837,
4.78385, 7.02933, 9.37244, 11.5203, 13.8634, 16.1089, 18.3544,
20.5998, 22.8453, 25.0908, 27.3363, 29.5818, 31.8272, 34.1704,
36.4158, 38.5637, 41.0044, 43.2499, 45.3001, 47.5456,
49.8887};
double ew[59], ns[99], grid[11682], fit_eval[200], ci_eval[30];
double tmp, range = 98, coverage = .99;
int n = 323, p = 2, m, se_fit = FALSE;
int i, j, k;
main() {
printf("\nloess(&galaxy):\n");
loess_setup(direction, velocity, n, p, &galaxy);
galaxy.model.span = 0.35;
galaxy.model.normalize = FALSE;
galaxy.model.family = "symmetric";
loess(&galaxy);
loess_summary(&galaxy);
m = 5841;
tmp = -29.0;
for(i = 0; i < 59; i++)
ew[i] = tmp++;
tmp = -49.0;
for(i = 0; i < 99; i++)
ns[i] = tmp++;
for(i = 0; i < 99; i++) {
k = i * 59;
for(j = 0; j < 59; j++) {
grid[k + j] = ew[j];
grid[m + k + j] = ns[i];
}
}
predict(grid, m, &galaxy, &galaxy_contour, se_fit);
m = 100;
tmp = range / 99;
for(i = 0; i < 100; i++) {
fit_eval[i + 100] = -49 + tmp * i;
fit_eval[i] = fit_eval[i + 100] / (-3.7);
}
predict(fit_eval, m, &galaxy, &spine_fit, se_fit);
m = 15;
se_fit = TRUE;
tmp = range / 14;
for(i = 0; i < m; i++) {
ci_eval[i + m] = -49 + tmp * i;
ci_eval[i] = fit_eval[i + 100] / (-3.7);
}
predict(ci_eval, m, &galaxy, &spine_se, se_fit);
pointwise(&spine_se, m, coverage, &spine_ci);
loess_free_mem(&galaxy);
pred_free_mem(&galaxy_contour);
pred_free_mem(&spine_fit);
pred_free_mem(&spine_se);
}

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/* sample program for the gas data using loess */
#include <stdio.h>
#include "loess.h"
struct loess_struct gas, gas_null;
struct pred_struct gas_pred;
struct ci_struct gas_ci;
struct anova_struct gas_anova;
double NOx[] = {4.818, 2.849, 3.275, 4.691, 4.255, 5.064, 2.118, 4.602,
2.286, 0.97, 3.965, 5.344, 3.834, 1.99, 5.199, 5.283,
3.752, 0.537, 1.64, 5.055, 4.937, 1.561};
double E[] = {0.831, 1.045, 1.021, 0.97, 0.825, 0.891, 0.71, 0.801,
1.074, 1.148, 1, 0.928, 0.767, 0.701, 0.807, 0.902,
0.997, 1.224, 1.089, 0.973, 0.98, 0.665};
double gas_fit_E[] = {0.665, 0.949, 1.224};
double newdata[] = {0.6650000, 0.7581667, 0.8513333, 0.9445000,
1.0376667, 1.1308333, 1.2240000};
double coverage = .99;
int i, n = 22, p = 1, m = 3, se_fit = FALSE;
main() {
printf("\nloess(&gas):\n");
loess_setup(E, NOx, n, p, &gas);
gas.model.span = 2.0 / 3.0;
loess(&gas);
loess_summary(&gas);
printf("\nloess(&gas_null):\n");
loess_setup(E, NOx, n, p, &gas_null);
gas_null.model.span = 1.0;
loess(&gas_null);
loess_summary(&gas_null);
printf("\npredict(gas_fit_E, m, &gas, &gas_pred, %d):\n", se_fit);
predict(gas_fit_E, m, &gas, &gas_pred, se_fit);
for(i = 0; i < m; i++)
printf("%g ", gas_pred.fit[i]);
printf("\n");
m = 7;
se_fit = TRUE;
predict(newdata, m, &gas, &gas_pred, se_fit);
printf("\npointwise(&gas_pred, m, coverage, &gas_ci):\n");
pointwise(&gas_pred, m, coverage, &gas_ci);
for(i = 0; i < m; i++)
printf("%g ", gas_ci.upper[i]);
printf("\n");
for(i = 0; i < m; i++)
printf("%g ", gas_ci.fit[i]);
printf("\n");
for(i = 0; i < m; i++)
printf("%g ", gas_ci.lower[i]);
printf("\n");
printf("\nanova(&gas_null, &gas, &gas_anova):\n");
anova(&gas_null, &gas, &gas_anova);
printf("%g %g %g %g\n", gas_anova.dfn, gas_anova.dfd,
gas_anova.F_value, gas_anova.Pr_F);
loess_free_mem(&gas);
loess_free_mem(&gas_null);
pred_free_mem(&gas_pred);
pw_free_mem(&gas_ci);
}

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#include "S.h"
#include "loess.h"
static char *surf_stat;
void
loess_setup(x, y, n, p, lo)
double *x, *y;
int n, p;
struct loess_struct *lo;
{
int i, max_kd;
max_kd = n > 200 ? n : 200;
lo->in.y = (double *) malloc(n * sizeof(double));
lo->in.x = (double *) malloc(n * p * sizeof(double));
lo->in.weights = (double *) malloc(n * sizeof(double));
for(i = 0; i < (n * p); i++)
lo->in.x[i] = x[i];
for(i = 0; i < n; i++) {
lo->in.y[i] = y[i];
lo->in.weights[i] = 1;
}
lo->in.n = n;
lo->in.p = p;
lo->model.span = 0.75;
lo->model.degree = 2;
lo->model.normalize = TRUE;
for(i = 0; i < 8; i++)
lo->model.parametric[i] = lo->model.drop_square[i] = FALSE;
lo->model.family = "gaussian";
lo->control.surface = "interpolate";
lo->control.statistics = "approximate";
lo->control.cell = 0.2;
lo->control.trace_hat = "wait.to.decide";
lo->control.iterations = 4;
lo->out.fitted_values = (double *) malloc(n * sizeof(double));
lo->out.fitted_residuals = (double *) malloc(n * sizeof(double));
lo->out.pseudovalues = (double *) malloc(n * sizeof(double));
lo->out.diagonal = (double *) malloc(n * sizeof(double));
lo->out.robust = (double *) malloc(n * sizeof(double));
lo->out.divisor = (double *) malloc(p * sizeof(double));
lo->kd_tree.parameter = (int *) malloc(7 * sizeof(int));
lo->kd_tree.a = (int *) malloc(max_kd * sizeof(int));
lo->kd_tree.xi = (double *) malloc(max_kd * sizeof(double));
lo->kd_tree.vert = (double *) malloc(p * 2 * sizeof(double));
lo->kd_tree.vval = (double *) malloc((p + 1) * max_kd * sizeof(double));
}
void
loess(lo)
struct loess_struct *lo;
{
int size_info[2], iterations;
void loess_();
size_info[0] = lo->in.p;
size_info[1] = lo->in.n;
iterations = (!strcmp(lo->model.family, "gaussian")) ? 0 :
lo->control.iterations;
if(!strcmp(lo->control.trace_hat, "wait.to.decide")) {
if(!strcmp(lo->control.surface, "interpolate"))
lo->control.trace_hat = (lo->in.n < 500) ? "exact" : "approximate";
else
lo->control.trace_hat = "exact";
}
loess_(lo->in.y, lo->in.x, size_info, lo->in.weights,
&lo->model.span,
&lo->model.degree,
lo->model.parametric,
lo->model.drop_square,
&lo->model.normalize,
&lo->control.statistics,
&lo->control.surface,
&lo->control.cell,
&lo->control.trace_hat,
&iterations,
lo->out.fitted_values,
lo->out.fitted_residuals,
&lo->out.enp,
&lo->out.s,
&lo->out.one_delta,
&lo->out.two_delta,
lo->out.pseudovalues,
&lo->out.trace_hat,
lo->out.diagonal,
lo->out.robust,
lo->out.divisor,
lo->kd_tree.parameter,
lo->kd_tree.a,
lo->kd_tree.xi,
lo->kd_tree.vert,
lo->kd_tree.vval);
}
void
loess_(y, x_, size_info, weights, span, degree, parametric, drop_square,
normalize, statistics, surface, cell, trace_hat_in, iterations,
fitted_values, fitted_residuals, enp, s, one_delta, two_delta,
pseudovalues, trace_hat_out, diagonal, robust, divisor,
parameter, a, xi, vert, vval)
double *y, *x_, *weights, *span, *cell, *pseudovalues,
*fitted_values, *fitted_residuals, *enp, *s, *one_delta, *two_delta,
*trace_hat_out, *diagonal, *robust, *divisor, *xi, *vert, *vval;
int *size_info, *degree, *parametric, *drop_square, *normalize,
*iterations, *parameter, *a;
char **statistics, **surface, **trace_hat_in;
{
double *x, *x_tmp, new_cell, trL, delta1, delta2, sum_squares = 0,
*pseudo_resid, *temp, *xi_tmp, *vert_tmp, *vval_tmp,
*diag_tmp, trL_tmp = 0, d1_tmp = 0, d2_tmp = 0, sum, mean;
int i, j, k, p, N, D, sum_drop_sqr = 0, sum_parametric = 0,
setLf, nonparametric = 0, *order_parametric,
*order_drop_sqr, zero = 0, max_kd, *a_tmp, *param_tmp;
int cut, comp();
char *new_stat;
void condition();
D = size_info[0];
N = size_info[1];
max_kd = (N > 200 ? N : 200);
*one_delta = *two_delta = *trace_hat_out = 0;
x = (double *) malloc(D * N * sizeof(double));
x_tmp = (double *) malloc(D * N * sizeof(double));
temp = (double *) malloc(N * sizeof(double));
a_tmp = (int *) malloc(max_kd * sizeof(int));
xi_tmp = (double *) malloc(max_kd * sizeof(double));
vert_tmp = (double *) malloc(D * 2 * sizeof(double));
vval_tmp = (double *) malloc((D + 1) * max_kd * sizeof(double));
diag_tmp = (double *) malloc(N * sizeof(double));
param_tmp = (int *) malloc(N * sizeof(int));
order_parametric = (int *) malloc(D * sizeof(int));
order_drop_sqr = (int *) malloc(D * sizeof(int));
if((*iterations) > 0)
pseudo_resid = (double *) malloc(N * sizeof(double));
new_cell = (*span) * (*cell);
for(i = 0; i < N; i++)
robust[i] = 1;
for(i = 0; i < (N * D); i++)
x_tmp[i] = x_[i];
if((*normalize) && (D > 1)) {
cut = ceil(0.100000000000000000001 * N);
for(i = 0; i < D; i++) {
k = i * N;
for(j = 0; j < N; j++)
temp[j] = x_[k + j];
qsort(temp, N, sizeof(double), comp);
sum = 0;
for(j = cut; j <= (N - cut - 1); j++)
sum = sum + temp[j];
mean = sum / (N - 2 * cut);
sum = 0;
for(j = cut; j <= (N - cut - 1); j++) {
temp[j] = temp[j] - mean;
sum = sum + temp[j] * temp[j];
}
divisor[i] = sqrt(sum / (N - 2 * cut - 1));
for(j = 0; j < N; j++) {
p = k + j;
x_tmp[p] = x_[p] / divisor[i];
}
}
}
else
for(i = 0; i < D; i++) divisor[i] = 1;
j = D - 1;
for(i = 0; i < D; i++) {
sum_drop_sqr = sum_drop_sqr + drop_square[i];
sum_parametric = sum_parametric + parametric[i];
if(parametric[i])
order_parametric[j--] = i;
else
order_parametric[nonparametric++] = i;
}
for(i = 0; i < D; i++) {
order_drop_sqr[i] = 2 - drop_square[order_parametric[i]];
k = i * N;
p = order_parametric[i] * N;
for(j = 0; j < N; j++)
x[k + j] = x_tmp[p + j];
}
if((*degree) == 1 && sum_drop_sqr) {
fprintf(stderr, "Specified the square of a factor predictor to be dropped when degree = 1");
exit(1);
}
if(D == 1 && sum_drop_sqr) {
fprintf(stderr, "Specified the square of a predictor to be dropped with only one numeric predictor");
exit(1);
}
if(sum_parametric == D) {
fprintf(stderr, "Specified parametric for all predictors");
exit(1);
}
for(j = 0; j <= (*iterations); j++) {
new_stat = j ? "none" : *statistics;
for(i = 0; i < N; i++)
robust[i] = weights[i] * robust[i];
condition(surface, new_stat, trace_hat_in);
setLf = !strcmp(surf_stat, "interpolate/exact");
loess_raw(y, x, weights, robust, &D, &N, span, degree,
&nonparametric, order_drop_sqr, &sum_drop_sqr,
&new_cell, &surf_stat, fitted_values, parameter, a,
xi, vert, vval, diagonal, &trL, &delta1, &delta2,
&setLf);
if(j == 0) {
*trace_hat_out = trL;
*one_delta = delta1;
*two_delta = delta2;
}
for(i = 0; i < N; i++)
fitted_residuals[i] = y[i] - fitted_values[i];
if(j < (*iterations))
F77_SUB(lowesw)(fitted_residuals, &N, robust, temp);
}
if((*iterations) > 0) {
F77_SUB(lowesp)(&N, y, fitted_values, weights, robust, temp, pseudovalues);
loess_raw(pseudovalues, x, weights, weights, &D, &N, span,
degree, &nonparametric, order_drop_sqr, &sum_drop_sqr,
&new_cell, &surf_stat, temp, param_tmp, a_tmp, xi_tmp,
vert_tmp, vval_tmp, diag_tmp, &trL_tmp, &d1_tmp, &d2_tmp, &zero);
for(i = 0; i < N; i++)
pseudo_resid[i] = pseudovalues[i] - temp[i];
}
if((*iterations) == 0)
for(i = 0; i < N; i++)
sum_squares = sum_squares + weights[i] *
fitted_residuals[i] * fitted_residuals[i];
else
for(i = 0; i < N; i++)
sum_squares = sum_squares + weights[i] *
pseudo_resid[i] * pseudo_resid[i];
*enp = (*one_delta) + 2 * (*trace_hat_out) - N;
*s = sqrt(sum_squares / (*one_delta));
free(x);
free(x_tmp);
free(temp);
free(xi_tmp);
free(vert_tmp);
free(vval_tmp);
free(diag_tmp);
free(a_tmp);
free(param_tmp);
free(order_parametric);
free(order_drop_sqr);
if((*iterations) > 0)
free(pseudo_resid);
}
void
loess_free_mem(lo)
struct loess_struct *lo;
{
free(lo->in.x);
free(lo->in.y);
free(lo->in.weights);
free(lo->out.fitted_values);
free(lo->out.fitted_residuals);
free(lo->out.pseudovalues);
free(lo->out.diagonal);
free(lo->out.robust);
free(lo->out.divisor);
free(lo->kd_tree.parameter);
free(lo->kd_tree.a);
free(lo->kd_tree.xi);
free(lo->kd_tree.vert);
free(lo->kd_tree.vval);
}
void
loess_summary(lo)
struct loess_struct *lo;
{
printf("Number of Observations: %d\n", lo->in.n);
printf("Equivalent Number of Parameters: %.1f\n", lo->out.enp);
if(!strcmp(lo->model.family, "gaussian"))
printf("Residual Standard Error: ");
else
printf("Residual Scale Estimate: ");
printf("%.4f\n", lo->out.s);
}
void
condition(surface, new_stat, trace_hat_in)
char **surface, *new_stat, **trace_hat_in;
{
if(!strcmp(*surface, "interpolate")) {
if(!strcmp(new_stat, "none"))
surf_stat = "interpolate/none";
else if(!strcmp(new_stat, "exact"))
surf_stat = "interpolate/exact";
else if(!strcmp(new_stat, "approximate"))
{
if(!strcmp(*trace_hat_in, "approximate"))
surf_stat = "interpolate/2.approx";
else if(!strcmp(*trace_hat_in, "exact"))
surf_stat = "interpolate/1.approx";
}
}
else if(!strcmp(*surface, "direct")) {
if(!strcmp(new_stat, "none"))
surf_stat = "direct/none";
else if(!strcmp(new_stat, "exact"))
surf_stat = "direct/exact";
else if(!strcmp(new_stat, "approximate"))
surf_stat = "direct/approximate";
}
}
int
comp(d1, d2)
double *d1, *d2;
{
if(*d1 < *d2)
return(-1);
else if(*d1 == *d2)
return(0);
else
return(1);
}

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/* for the meaning of these fields, see struct.m */
/* longs are used here so that the codes can be called from S */
#define TRUE 1
#define FALSE 0
extern struct loess_struct {
struct {
int n;
int p;
double *y;
double *x;
double *weights;
} in;
struct {
double span;
int degree;
int normalize;
int parametric[8];
int drop_square[8];
char *family;
} model;
struct {
char *surface;
char *statistics;
double cell;
char *trace_hat;
int iterations;
} control;
struct {
int *parameter;
int *a;
double *xi;
double *vert;
double *vval;
} kd_tree;
struct {
double *fitted_values;
double *fitted_residuals;
double enp;
double s;
double one_delta;
double two_delta;
double *pseudovalues;
double trace_hat;
double *diagonal;
double *robust;
double *divisor;
} out;
} loess_struct;
extern struct pred_struct {
double *fit;
double *se_fit;
double residual_scale;
double df;
} pred_struct;
extern struct anova_struct {
double dfn;
double dfd;
double F_value;
double Pr_F;
} anova_struct;
extern struct ci_struct {
double *fit;
double *upper;
double *lower;
} ci_struct;

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%module loess
%include "typemaps.i"
%{
#define SWIG_FILE_WITH_INIT
#include <errno.h>
#define EARRLEN 1000
#include "loess.h"
extern void loess(struct loess_struct *lo);
extern void loess_summary(struct loess_struct *lo);
// not implemented
// extern void predict(double *eval, int m, struct loess_struct *lo, struct pred_struct *pre, int se);
%}
%include "numpy.i"
%init %{
import_array();
%}
%apply (double *IN_ARRAY1, int DIM1) {(double *v, int n)};
%apply (int *IN_ARRAY1, int DIM1) {(int *v, int n)};
%apply (double **ARGOUTVIEWM_ARRAY1, int *DIM1) {(double **w, int *n)};
%apply (int **ARGOUTVIEWM_ARRAY1, int *DIM1) {(int **w, int *n)};
%include "loess.h"
extern void loess(struct loess_struct *lo);
extern void loess_summary(struct loess_struct *lo);
// not implemented
// extern void predict(double *eval, int m, struct loess_struct *lo, struct pred_struct *pre, int se);
%exception {
errno = 0;
$action
if (errno != 0) {
switch(errno) {
case ENOMEM:
PyErr_Format(PyExc_MemoryError, "memory allocation failed.");
break;
case EARRLEN:
PyErr_Format(PyExc_ValueError, "unexpected array length.");
break;
default:
PyErr_Format(PyExc_Exception, "unknown exception.");
}
SWIG_fail;
}
}
%extend loess_struct {
//// constructor of a loess_struct
//
// @param n: number of data points.
//
// @param p: number of factors (independent variables). maximum 8.
loess_struct(int n, int p) {
struct loess_struct *lo;
lo = (struct loess_struct *) malloc(sizeof(loess_struct));
int i, max_kd;
max_kd = n > 200 ? n : 200;
lo->in.y = (double *) malloc(n * sizeof(double));
lo->in.x = (double *) malloc(n * p * sizeof(double));
lo->in.weights = (double *) malloc(n * sizeof(double));
for(i = 0; i < (n * p); i++)
lo->in.x[i] = 0.0;
for(i = 0; i < n; i++) {
lo->in.y[i] = 0.0;
lo->in.weights[i] = 1.0;
}
lo->in.n = n;
lo->in.p = p;
lo->model.span = 0.75;
lo->model.degree = 2;
lo->model.normalize = TRUE;
for(i = 0; i < 8; i++)
lo->model.parametric[i] = lo->model.drop_square[i] = FALSE;
lo->model.family = "gaussian";
lo->control.surface = "interpolate";
lo->control.statistics = "approximate";
lo->control.cell = 0.2;
lo->control.trace_hat = "wait.to.decide";
lo->control.iterations = 4;
lo->out.fitted_values = (double *) malloc(n * sizeof(double));
lo->out.fitted_residuals = (double *) malloc(n * sizeof(double));
lo->out.pseudovalues = (double *) malloc(n * sizeof(double));
lo->out.diagonal = (double *) malloc(n * sizeof(double));
lo->out.robust = (double *) malloc(n * sizeof(double));
lo->out.divisor = (double *) malloc(p * sizeof(double));
lo->kd_tree.parameter = (int *) malloc(7 * sizeof(int));
lo->kd_tree.a = (int *) malloc(max_kd * sizeof(int));
lo->kd_tree.xi = (double *) malloc(max_kd * sizeof(double));
lo->kd_tree.vert = (double *) malloc(p * 2 * sizeof(double));
lo->kd_tree.vval = (double *) malloc((p + 1) * max_kd * sizeof(double));
return lo;
}
~loess_struct() {
free($self->in.x);
free($self->in.y);
free($self->in.weights);
free($self->out.fitted_values);
free($self->out.fitted_residuals);
free($self->out.pseudovalues);
free($self->out.diagonal);
free($self->out.robust);
free($self->out.divisor);
free($self->kd_tree.parameter);
free($self->kd_tree.a);
free($self->kd_tree.xi);
free($self->kd_tree.vert);
free($self->kd_tree.vval);
free($self);
}
void set_x(double *v, int n) {
int n_exp = $self->in.n * $self->in.p;
if (n == n_exp) {
int i;
for(i = 0; i < n; i++)
$self->in.x[i] = v[i];
} else {
errno = EARRLEN;
}
}
void set_y(double *v, int n) {
int n_exp = $self->in.n;
if (n == n_exp) {
int i;
for(i = 0; i < n; i++)
$self->in.y[i] = v[i];
} else {
errno = EARRLEN;
}
}
void set_parametric(int *v, int n) {
int n_exp = $self->in.p;
if (n == n_exp) {
int i;
for(i = 0; i < n; i++)
$self->model.parametric[i] = v[i];
} else {
errno = EARRLEN;
}
}
void set_drop_square(int *v, int n) {
int n_exp = $self->in.p;
if (n == n_exp) {
int i;
for(i = 0; i < n; i++)
$self->model.drop_square[i] = v[i];
} else {
errno = EARRLEN;
}
}
void get_x(double **w, int *n) {
int ni = $self->in.n * $self->in.p;
double *temp;
temp = (double *)malloc(ni * sizeof(double));
if (temp == NULL)
errno = ENOMEM;
int i;
for(i = 0; i < ni; i++)
temp[i] = $self->in.x[i];
*w = temp;
*n = ni;
}
void get_y(double **w, int *n) {
int ni = $self->in.n;
double *temp;
temp = (double *)malloc(ni * sizeof(double));
if (temp == NULL)
errno = ENOMEM;
int i;
for(i = 0; i < ni; i++)
temp[i] = $self->in.y[i];
*w = temp;
*n = ni;
}
void get_weights(double **w, int *n) {
int ni = $self->in.n;
double *temp;
temp = (double *)malloc(ni * sizeof(double));
if (temp == NULL)
errno = ENOMEM;
int i;
for(i = 0; i < ni; i++)
temp[i] = $self->in.weights[i];
*w = temp;
*n = ni;
}
void get_fitted_values(double **w, int *n) {
int ni = $self->in.n;
double *temp;
temp = (double *)malloc(ni * sizeof(double));
if (temp == NULL)
errno = ENOMEM;
int i;
for(i = 0; i < ni; i++)
temp[i] = $self->out.fitted_values[i];
*w = temp;
*n = ni;
}
void get_fitted_residuals(double **w, int *n) {
int ni = $self->in.n;
double *temp;
temp = (double *)malloc(ni * sizeof(double));
if (temp == NULL)
errno = ENOMEM;
int i;
for(i = 0; i < ni; i++)
temp[i] = $self->out.fitted_residuals[i];
*w = temp;
*n = ni;
}
void get_parametric(int **w, int *n) {
int ni = $self->in.p;
int *temp;
temp = (int *)malloc(ni * sizeof(int));
if (temp == NULL)
errno = ENOMEM;
int i;
for(i = 0; i < ni; i++)
temp[i] = $self->model.parametric[i];
*w = temp;
*n = ni;
}
void get_drop_square(int **w, int *n) {
int ni = $self->in.p;
int *temp;
temp = (int *)malloc(ni * sizeof(int));
if (temp == NULL)
errno = ENOMEM;
int i;
for(i = 0; i < ni; i++)
temp[i] = $self->model.drop_square[i];
*w = temp;
*n = ni;
}
};

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NAME
loess_setup, loess, loess_summary, loess_free_mem, anova
SYNOPSIS
#include "loess.h"
double *x, *y;
long n, p;
struct loess_struct *lo, *lo2;
struct anova_struct *aov;
void loess_setup(x, y, n, p, lo)
void loess(lo)
void loess_summary(lo)
void loess_free_mem(lo)
void anova(lo, lo2, aov);
PARAMETERS
x predictors vector (of length n * p)
The j-th coordinate of the i-th point is in x[i+n*j],
where 0<=j<p, 0<=i<n.
y response vector (of length n).
n number of observations.
p number of variables/predictors.
lo copy of data; controls; k-d tree and coefficients.
aov results of the F-test in the analysis of variance.
DESCRIPTION
loess_setup() sets up all default values in loess_struct's in,
model, and control structures; it also allocates memory for the
kd_tree and out structures based on n and p. Caller can then
override any of these parameters by explicitly redefining them
before the call to loess() (see sample.c). loess_setup()
has the side-effect of copying x, y, n, and p into the in
structure for ease of arguments-passing in subsequent calls to
other loess and predict routines.
loess() takes this structure, and does the actual loess
computation. It stored the results in the out structure.
loess_summary() is a simple utility routine that summarizes the
results of the loess computation. Since it takes in the whole
loess structure as its argument, it has the potential of printing
out any parameter of interest with only a slight modification to
the code.
loess_free_mem() frees up all dynamically allocated memory
used by the loess structure.
anova() performs an analysis of variance on two loess models, and
stores the results of the F-test in the anova_struct structure.
loess_struct and anova_struct are defined in loess.h and documented
in struct.m. Although the internal arrays are allocated by
loess_setup(), the struct arguments (lo, lo2, aov) should be
allocated by the caller. Thus a typical call would be
struct loess_struct lo;
loess_setup(x,y,n,p.&lo);
SEE ALSO
predict, pointwise, pred_free_mem, pw_free_mem

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#include "S.h"
#define min(x,y) ((x) < (y) ? (x) : (y))
#define max(x,y) ((x) > (y) ? (x) : (y))
#define GAUSSIAN 1
#define SYMMETRIC 0
static int *iv, liv, lv, tau;
static double *v;
loess_raw(y, x, weights, robust, d, n, span, degree, nonparametric,
drop_square, sum_drop_sqr, cell, surf_stat, surface, parameter, a,
xi, vert, vval, diagonal, trL, one_delta, two_delta, setLf)
double *y, *x, *weights, *robust, *span, *cell, *surface, *xi, *vert,
*vval, *diagonal, *trL, *one_delta, *two_delta;
int *d, *n, *parameter, *a, *degree, *nonparametric, *drop_square,
*sum_drop_sqr, *setLf;
char **surf_stat;
{
int zero = 0, one = 1, two = 2, nsing, i, k;
double *hat_matrix, *LL;
*trL = 0;
loess_workspace(d, n, span, degree, nonparametric, drop_square,
sum_drop_sqr, setLf);
v[1] = *cell;
if(!strcmp(*surf_stat, "interpolate/none")) {
F77_SUB(lowesb)(x, y, robust, &zero, &zero, iv, &liv, &lv, v);
F77_SUB(lowese)(iv, &liv, &lv, v, n, x, surface);
loess_prune(parameter, a, xi, vert, vval);
}
else if (!strcmp(*surf_stat, "direct/none")) {
F77_SUB(lowesf)(x, y, robust, iv, &liv, &lv, v, n, x,
&zero, &zero, surface);
}
else if (!strcmp(*surf_stat, "interpolate/1.approx")) {
F77_SUB(lowesb)(x, y, weights, diagonal, &one, iv, &liv, &lv, v);
F77_SUB(lowese)(iv, &liv, &lv, v, n, x, surface);
nsing = iv[29];
for(i = 0; i < (*n); i++) *trL = *trL + diagonal[i];
F77_SUB(lowesa)(trL, n, d, &tau, &nsing, one_delta, two_delta);
loess_prune(parameter, a, xi, vert, vval);
}
else if (!strcmp(*surf_stat, "interpolate/2.approx")) {
F77_SUB(lowesb)(x, y, robust, &zero, &zero, iv, &liv, &lv, v);
F77_SUB(lowese)(iv, &liv, &lv, v, n, x, surface);
nsing = iv[29];
F77_SUB(ehg196)(&tau, d, span, trL);
F77_SUB(lowesa)(trL, n, d, &tau, &nsing, one_delta, two_delta);
loess_prune(parameter, a, xi, vert, vval);
}
else if (!strcmp(*surf_stat, "direct/approximate")) {
F77_SUB(lowesf)(x, y, weights, iv, &liv, &lv, v, n, x,
diagonal, &one, surface);
nsing = iv[29];
for(i = 0; i < (*n); i++) *trL = *trL + diagonal[i];
F77_SUB(lowesa)(trL, n, d, &tau, &nsing, one_delta, two_delta);
}
else if (!strcmp(*surf_stat, "interpolate/exact")) {
hat_matrix = Calloc((*n)*(*n), double);
LL = Calloc((*n)*(*n), double);
F77_SUB(lowesb)(x, y, weights, diagonal, &one, iv, &liv, &lv, v);
F77_SUB(lowesl)(iv, &liv, &lv, v, n, x, hat_matrix);
F77_SUB(lowesc)(n, hat_matrix, LL, trL, one_delta, two_delta);
F77_SUB(lowese)(iv, &liv, &lv, v, n, x, surface);
loess_prune(parameter, a, xi, vert, vval);
Free(hat_matrix);
Free(LL);
}
else if (!strcmp(*surf_stat, "direct/exact")) {
hat_matrix = Calloc((*n)*(*n), double);
LL = Calloc((*n)*(*n), double);
F77_SUB(lowesf)(x, y, weights, iv, liv, lv, v, n, x,
hat_matrix, &two, surface);
F77_SUB(lowesc)(n, hat_matrix, LL, trL, one_delta, two_delta);
k = (*n) + 1;
for(i = 0; i < (*n); i++)
diagonal[i] = hat_matrix[i * k];
Free(hat_matrix);
Free(LL);
}
loess_free();
}
loess_dfit(y, x, x_evaluate, weights, span, degree, nonparametric,
drop_square, sum_drop_sqr, d, n, m, fit)
double *y, *x, *x_evaluate, *weights, *span, *fit;
int *degree, *nonparametric, *drop_square, *sum_drop_sqr, *d, *n, *m;
{
int zero = 0, one = 1;
loess_workspace(d, n, span, degree, nonparametric, drop_square,
sum_drop_sqr, &zero);
F77_SUB(lowesf)(x, y, weights, iv, &liv, &lv, v, m, x_evaluate,
&zero, &zero, fit);
loess_free();
}
loess_dfitse(y, x, x_evaluate, weights, robust, family, span, degree,
nonparametric, drop_square, sum_drop_sqr, d, n, m, fit, L)
double *y, *x, *x_evaluate, *weights, *robust, *span, *fit, *L;
int *family, *degree, *nonparametric, *drop_square, *sum_drop_sqr,
*d, *n, *m;
{
int zero = 0, one = 1, two = 2;
loess_workspace(d, n, span, degree, nonparametric, drop_square,
sum_drop_sqr, &zero);
if(*family == GAUSSIAN)
F77_SUB(lowesf)(x, y, weights, iv, &liv, &lv, v, m,
x_evaluate, L, &two, fit);
else if(*family == SYMMETRIC)
{
F77_SUB(lowesf)(x, y, weights, iv, &liv, &lv, v, m,
x_evaluate, L, &two, fit);
F77_SUB(lowesf)(x, y, robust, iv, &liv, &lv, v, m,
x_evaluate, &zero, &zero, fit);
}
loess_free();
}
loess_ifit(parameter, a, xi, vert, vval, m, x_evaluate, fit)
double *xi, *vert, *vval, *x_evaluate, *fit;
int *parameter, *a, *m;
{
loess_grow(parameter, a, xi, vert, vval);
F77_SUB(lowese)(iv, &liv, &lv, v, m, x_evaluate, fit);
loess_free();
}
loess_ise(y, x, x_evaluate, weights, span, degree, nonparametric,
drop_square, sum_drop_sqr, cell, d, n, m, fit, L)
double *y, *x, *x_evaluate, *weights, *span, *cell, *fit, *L;
int *degree, *nonparametric, *drop_square, *sum_drop_sqr, *d, *n, *m;
{
int zero = 0, one = 1;
loess_workspace(d, n, span, degree, nonparametric, drop_square,
sum_drop_sqr, &one);
v[1] = *cell;
F77_SUB(lowesb)(x, y, weights, &zero, &zero, iv, &liv, &lv, v);
F77_SUB(lowesl)(iv, &liv, &lv, v, m, x_evaluate, L);
loess_free();
}
loess_workspace(d, n, span, degree, nonparametric, drop_square,
sum_drop_sqr, setLf)
int *d, *n, *degree, *nonparametric, *drop_square, *sum_drop_sqr,
*setLf;
double *span;
{
int D, N, tau0, nvmax, nf, version = 106, i;
D = *d;
N = *n;
nvmax = max(200, N);
nf = min(N, floor(N * (*span)));
tau0 = ((*degree) > 1) ? ((D + 2) * (D + 1) * 0.5) : (D + 1);
tau = tau0 - (*sum_drop_sqr);
lv = 50 + (3 * D + 3) * nvmax + N + (tau0 + 2) * nf;
liv = 50 + ((int)pow((double)2, (double)D) + 4) * nvmax + 2 * N;
if(*setLf) {
lv = lv + (D + 1) * nf * nvmax;
liv = liv + nf * nvmax;
}
iv = Calloc(liv, int);
v = Calloc(lv, double);
F77_SUB(lowesd)(&version, iv, &liv, &lv, v, d, n, span, degree,
&nvmax, setLf);
iv[32] = *nonparametric;
for(i = 0; i < D; i++)
iv[i + 40] = drop_square[i];
}
loess_prune(parameter, a, xi, vert, vval)
double *xi, *vert, *vval;
int *parameter, *a;
{
int d, vc, a1, v1, xi1, vv1, nc, nv, nvmax, i, j, k;
d = iv[1];
vc = iv[3] - 1;
nc = iv[4];
nv = iv[5];
a1 = iv[6] - 1;
v1 = iv[10] - 1;
xi1 = iv[11] - 1;
vv1 = iv[12] - 1;
nvmax = iv[13];
for(i = 0; i < 5; i++)
parameter[i] = iv[i + 1];
parameter[5] = iv[21] - 1;
parameter[6] = iv[14] - 1;
for(i = 0; i < d; i++){
k = nvmax * i;
vert[i] = v[v1 + k];
vert[i + d] = v[v1 + vc + k];
}
for(i = 0; i < nc; i++) {
xi[i] = v[xi1 + i];
a[i] = iv[a1 + i];
}
k = (d + 1) * nv;
for(i = 0; i < k; i++)
vval[i] = v[vv1 + i];
}
loess_grow(parameter, a, xi, vert, vval)
double *xi, *vert, *vval;
int *parameter, *a;
{
int d, vc, nc, nv, a1, v1, xi1, vv1, i, j, k;
d = parameter[0];
vc = parameter[2];
nc = parameter[3];
nv = parameter[4];
liv = parameter[5];
lv = parameter[6];
iv = Calloc(liv, int);
v = Calloc(lv, double);
iv[1] = d;
iv[2] = parameter[1];
iv[3] = vc;
iv[5] = iv[13] = nv;
iv[4] = iv[16] = nc;
iv[6] = 50;
iv[7] = iv[6] + nc;
iv[8] = iv[7] + vc * nc;
iv[9] = iv[8] + nc;
iv[10] = 50;
iv[12] = iv[10] + nv * d;
iv[11] = iv[12] + (d + 1) * nv;
iv[27] = 173;
v1 = iv[10] - 1;
xi1 = iv[11] - 1;
a1 = iv[6] - 1;
vv1 = iv[12] - 1;
for(i = 0; i < d; i++) {
k = nv * i;
v[v1 + k] = vert[i];
v[v1 + vc - 1 + k] = vert[i + d];
}
for(i = 0; i < nc; i++) {
v[xi1 + i] = xi[i];
iv[a1 + i] = a[i];
}
k = (d + 1) * nv;
for(i = 0; i < k; i++)
v[vv1 + i] = vval[i];
F77_SUB(ehg169)(&d, &vc, &nc, &nc, &nv, &nv, v+v1, iv+a1,
v+xi1, iv+iv[7]-1, iv+iv[8]-1, iv+iv[9]-1);
}
loess_free()
{
Free(v);
Free(iv);
}
/* begin ehg's FORTRAN-callable C-codes */
void
F77_SUB(ehg182)(i)
int *i;
{
char *mess, mess2[50];
switch(*i){
case 100: mess="wrong version number in lowesd. Probably typo in caller."; break;
case 101: mess="d>dMAX in ehg131. Need to recompile with increased dimensions."; break;
case 102: mess="liv too small. (Discovered by lowesd)"; break;
case 103: mess="lv too small. (Discovered by lowesd)"; break;
case 104: mess="span too small. fewer data values than degrees of freedom."; break;
case 105: mess="k>d2MAX in ehg136. Need to recompile with increased dimensions."; break;
case 106: mess="lwork too small"; break;
case 107: mess="invalid value for kernel"; break;
case 108: mess="invalid value for ideg"; break;
case 109: mess="lowstt only applies when kernel=1."; break;
case 110: mess="not enough extra workspace for robustness calculation"; break;
case 120: mess="zero-width neighborhood. make span bigger"; break;
case 121: mess="all data on boundary of neighborhood. make span bigger"; break;
case 122: mess="extrapolation not allowed with blending"; break;
case 123: mess="ihat=1 (diag L) in l2fit only makes sense if z=x (eval=data)."; break;
case 171: mess="lowesd must be called first."; break;
case 172: mess="lowesf must not come between lowesb and lowese, lowesr, or lowesl."; break;
case 173: mess="lowesb must come before lowese, lowesr, or lowesl."; break;
case 174: mess="lowesb need not be called twice."; break;
case 175: mess="need setLf=.true. for lowesl."; break;
case 180: mess="nv>nvmax in cpvert."; break;
case 181: mess="nt>20 in eval."; break;
case 182: mess="svddc failed in l2fit."; break;
case 183: mess="didnt find edge in vleaf."; break;
case 184: mess="zero-width cell found in vleaf."; break;
case 185: mess="trouble descending to leaf in vleaf."; break;
case 186: mess="insufficient workspace for lowesf."; break;
case 187: mess="insufficient stack space"; break;
case 188: mess="lv too small for computing explicit L"; break;
case 191: mess="computed trace L was negative; something is wrong!"; break;
case 192: mess="computed delta was negative; something is wrong!"; break;
case 193: mess="workspace in loread appears to be corrupted"; break;
case 194: mess="trouble in l2fit/l2tr"; break;
case 195: mess="only constant, linear, or quadratic local models allowed"; break;
case 196: mess="degree must be at least 1 for vertex influence matrix"; break;
case 999: mess="not yet implemented"; break;
default: sprintf(mess=mess2,"Assert failed; error code %d\n",*i); break;
}
Recover(mess,NULL_ENTRY); /* in /usr/s/current/src/qpe/debug.c */
}
void
F77_SUB(ehg183)(s,i,n,inc)
char *s;
int *i, *n, *inc;
{
char mess[4000], num[20];
int j;
strcpy(mess,s);
for (j=0; j<*n; j++) {
sprintf(num," %d",i[j * *inc]);
strcat(mess,num);
}
strcat(mess,"\n");
Warning(mess,NULL_ENTRY);
}
void
F77_SUB(ehg184)(s,x,n,inc)
char *s;
double *x;
int *n, *inc;
{
char mess[4000], num[30];
int j;
strcpy(mess,s);
for (j=0; j<*n; j++) {
sprintf(num," %.5g",x[j * *inc]);
strcat(mess,num);
}
strcat(mess,"\n");
Warning(mess,NULL_ENTRY);
}

2198
pmsco/loess/loessf.f Normal file
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***************************************************************
* LOESS smoothing scattered data in one or more variables *
* documentation of Fortran routines *
* Cleveland, Devlin, Grosse, Shyu *
***************************************************************
1. The typical program would call lowesd, set tolerances in iv,v if
desired, then call lowesb and lowese.
2. To save the k-d tree, call lowesd, lowesb and then losave; subsequent
programs would call lohead, set liv and lv, then call loread and lowese.
3. For statistics, get diagL and then call lowesa or get the full hat
matrix and call lowesc. Robustness iterations can take advantage of
lowesw and lowesp.
lowesd(106,iv,liv,lv,v,d,n,f,tdeg,nvmax,setLf) setup workspace
lowesf(x,y,w,iv,liv,lv,v,m,z,L,hat,s) slow smooth at z
lowesb(x,y,w,diagL,infl,iv,liv,lv,v) build k-d tree
lowesr(y,iv,liv,lv,v) rebuild with new data values
(does not change y)
lowese(iv,liv,lv,v,m,z, s) evaluate smooth at z
lowesl(iv,liv,lv,v,m,z, L) explicit hat matrix,
which maps from y to z
lofort(iunit,iv,liv,lv,v) save k-d tree as Fortran
losave(iunit,iv,liv,lv,v) save k-d tree in file
lohead(iunit,d,vc,nc,nv) read d,vc,nc,nv from file
liv = 50+(vc+3)*nc determine space
lv = 50+(2*d+1)*nv+nc requirements
loread(iunit,d,vc,nc,nv,iv,liv,lv,v) finish reading k-d tree,
ready for lowese
lowesa(trL,n,d,tau,nsing, del1,del2) approximate delta
lowesc(n,L,LL, trL,del1,del2) exact delta
lowesp(n,y,yhat,w,rw, pi,ytilde) pseudo-values
lowesw(res,n, rw,pi) robustness weights
=== arguments ===
d number of independent variables [integer] (called "p" elsewhere)
del1,del2 delta1, delta2
diagL diagonal of hat matrix, only set if infl=.true. (n)
f fraction of points to use in local smooth (called "alpha" elsewhere)
fc don't refine cells with less than fc*n points; ordinarily=.05
hat is hat matrix desired? [integer]
0 = none
1 = diagonal only
2 = full matrix
infl is diagonal of hat matrix desired? [logical]
iunit Fortran unit number for i/o
iv workspace (liv)
L hat matrix (m,n) [real]
in lowesf, only computed if hat nonzero; if hat=1 only size (n)
LL workspace (n,n)
liv 50+(2^d+4)*nvmax+2*n
if setLf, add nf*nvmax
lv 50+(3*d+3)*nvmax+n+(tau0+2)*nf
if setLf, add (d+1)*nf*nvmax
m number of points to smooth at; ordinarily=n
n number of observations
nf min(n,floor(n*f))
nsing if 0, print warning in lowesa when trL<tau; typically nsing=iv(30)
nvmax limit on number of vertices for kd-tree; e.g. max(200,n)
pi workspace (n) [integer]
res residual yhat-y (n)
rw robustness weights (n)
s smoothed values at z (m)
setLf in lowesb, save matrix factorizations [logical]
(needed for lowesr and lowesl)
tau dimension of local model = iv(DIM);
=d+1 for linear, (d+2)(d+1)/2 for quadratic
reduced if dropping squares
tau0 =d+1 for linear, (d+2)(d+1)/2 for quadratic
tdeg polynomials to fit; 0=constants, 1=linear, 2=quadratics
trL trace L = sum diagL
v workspace (lv)
w weights (n) local regression: min sum wi * (f(xi)-yi)^2
x sample locations (n,d)
y observations (n)
yhat smoothed y (n)
ytilde pseudo y (n)
z locations where smooth is desired (m,d)
If using the double precision version, [real] above should be understood
as Fortran "double precision".
The first argument to lowesd is a version number, updated when calling
sequences change.
If you peek inside the fortran, you will quickly notice that it
was machine generated; the typeset original (in the language "pine")
is much easier to read.
=== iv indices ===
1 INFO return code (not currently used)
2 D number of independent variables
3 N number of observations
4 VC 2^d (number of vertices of a cell)
5 NC number of k-d cells
6 NV number of k-d vertices
7 A1 starting index in iv of a
8 C1 starting index in iv of c
9 HI1 starting index in iv of hi
10 LO1 starting index in iv of lo
11 V1 starting index in v of vertices
12 XI1 starting index in v of cut values
13 VV1 starting index in v of vertex values
14 NVMAX maximum allowed value of nv
15 WORK1 starting index in v of workspace
16 WORK2 starting index in v of workspace
17 NCMAX maximum allowed value of nc
18 WORK3 starting index in v of workspace
19 NF floor(n*f) (number of points used as neighborhood)
20 KERNEL 1=tricube, 2=unif
21 KIND 1=k-d,cubic blend, (not implemented:2=quadtree,3=triangulation)
22 PI1 starting index in iv of tree permutation
23 VH starting index in iv of vhit
24 VV2 starting index in v of work vval used in trL computation
25 LQ starting index in iv of Lq
26 WORK4 starting index in v of workspace
27 PSI1 starting index in iv of workspace permutation
28 SEQ sequence number, to check if routines called out of order
takes on values:
171 after lowesd
172 after lowesf
173 after lowesb
29 DIM dimension of local regression
1 constant
d+1 linear (default)
(d+2)(d+1)/2 quadratic
Modified by ehg127 if cdeg<tdeg.
30 SING number of times singular tolerance was met in l2fit, l2tr
31 PRINT verbose output?
32 DEG total degree (of polynomial for local model)
33 NDIST dd = variables 1:dd enter into distance calculation
34 LF starting index in v of Lf
35..40 reserved for future use
41..49 CDEG componentwise degree
iv(A1) a coordinate of cut; 0 for leaf (nc)
iv(C1) c pointers to corners (index into vertex array v) (vc,nc)
iv(HI1) hi right subcell (nc)
iv(LO1) lo left subcell (nc)
Leaf cell j encloses points x(pi(i),), lo(j)<=i<=hi(j).
Also, iv(C1),...,iv(PI1-1) is used as workspace (t) by l2fit
------------------------eval only needs workspace up to here
iv(PI1) pi permutation of 1:n for listing points in cells
iv(VH) vhit cell whose subdivision creates vertex (nv)
0 if vertex is corner of original bounding box.
iv(LQ) Lq active point indices for block of Lf (nvmax*nf)
iv(PSI1) psi workspace permutation of 1:n for sorting distances
=== v indices ===
1 F fraction of n to be used as neighborhood. See also iv(19).
2 FCELL no refinement if #points <= fcell * n
default .05
3 FDIAM no refinement if diameter is fdiam * overall bounding box
default 0; Warning: reset to 0 by ehg142 when nsteps>0.
4 RCOND reciprocal condition number
... 49 reserved for future use
iv(V1) v vertices (nv,d)
iv(VV1) vval vertex values (0:d,nv)
iv(XI1) xi cut values (nc)
------------------------eval only needs workspace up to here
iv(WORK1) workspace (n) l2fit:dist
iv(WORK2) workspace (nf) l2fit:eta
iv(WORK3) workspace (dim,nf) l2fit:X
iv(VV2) vval2 workspace ((d+1)*nv) pseudo-vval for trL computation
iv(LF) Lf hat matrix (data to vertex) ((d+1)*nvmax*nf)
iv(WORK4) workspace (nf) l2fit:w
Internal routine names have been hidden as follows:
ehg106 select q-th smallest by partial sorting
ehg124 rbuild
ehg125 cpvert
ehg126 bbox
ehg127 l2fit,l2tr computational kernel
ehg128 eval
ehg129 spread
ehg131 lowesb after workspace expansion
ehg133 lowese after workspace expansion
ehg134 abort by calling S Recover function
ehg136 l2fit with hat matrix L
ehg137 vleaf
ehg138 descend
ehg139 l2tr
ehg140(w,i,j) w(i)=j used when w is declared real, but should store an int
ehg141 delta1,2 from trL
ehg142 robust iteration
ehg144 now called lowesc
ehg152 like ehg142, but for lowesf
ehg167 kernel for losave
ehg168 kernel for loread
ehg169 compute derived k-d tree information
ehg170 generate Fortran
ehg176,ehg177,ehg178,ehg179,ehg180,ehg181 loeval for delta
ehg182 ehgdie(i)
ehg183 warning(message,i,n,inc)
ehg184 warning(message,x,n,inc)
ehg190 now called lowesa, with slight change in calling sequence
ehg191 lowesl after workspace expansion
ehg192 lowesr after workspace expansion
ehg196(tau,d,f,trl) trL approximation
ehg197 for deg=1,2
m9rwt now called lowesw
pseudo now called lowesp

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#include <stdio.h>
#include "loess.h"
struct loess_struct madeup, madeup_new, madeup2;
struct pred_struct madeup_pred;
struct ci_struct madeup_ci;
struct anova_struct madeup_anova;
double one_two[] = {-0.957581198938384, -2.80954937859791, -0.696510845605909,
3.45100038854536, 0.509259838818042, 0.557854035598286,
0.0525817201002309, -2.05064423770094, -1.11567547099143,
-1.18366549451658, 0.511958575232253, 0.334364244817592,
-2.05706205756846, -0.121896645718402, 0.54423804521097,
0.600501641888935, 0.531074442421607, 0.495400347786053,
-1.60860176347294, 0.277370954937718, 0.290464363258084,
0.579894254111128, -0.290441177117614, 1.30622601704777,
-0.482897816720494, -0.716423394441349, 0.742412540254878,
-0.91161346344296, 1.27943556865527, -0.189153217811851,
0.592292730243945, 0.952415888511291, 0.491436176457309,
-0.30568088056691, -0.363871357644093, -0.285424162901343,
-0.0372094292657342, -0.923529247741133, 1.13805430719146,
-1.33122338081553, 0.55123448290722, -0.852726057929887,
1.19687530878469, 0.498781686408254, 0.320179856418398,
0.21244678210441, 1.00935803951191, -0.900989007058962,
1.13216444413294, 0.0188670824356362, 0.424169515300288,
-0.19862121711326, 0.955170163539181, 0.948320512371124,
0.473848149342783, -0.699121305560135, -0.612853026250685,
0.580431200426044, 1.27799640925722, 0.806797458367235,
-1.03855925707748, 1.00866312622584, -0.578256568822387,
-0.323244575961333, -0.756301997657156, 1.38635211208482,
0.722419488760045, -1.2160777034384, -0.498279906600592,
0.726247405185, -0.260119271608589, -0.741134528045221,
-0.184110574491516, 0.307761674659839, 0.464568227698959,
-0.25253136951752, -0.486503680414154, 0.426634057655542,
-1.30396915580526, 0.0671486396913438, 1.77117635735777,
0.907249468179712, 0.432349548721498, 1.41989705188111,
-0.413389471016361, 2.44202481656431, 0.0411377482323225,
0.509505377681864, -0.282743502058313, 0.179881630718384,
-1.18808328118875, 0.98265314676344, -1.04288590077335,
1.18136543233696, -0.398339818481707, -1.33556478800344,
-0.502789555455575, 0.484761653956289, -0.806445812279308,
1.41207651978306, -0.878873945799123, -0.935197083131863,
-0.33925477332393439, 0.16449721487453731, 1.3700178698345999,
-1.4946841727166, 1.3805047732704381,
0.88508389905048512, 0.83560940141892148, 0.89623509727336315,
-1.289541425794579, 0.2332028995229195, 1.183197522953588,
-0.85793361589157902, -1.33423445483833, -0.9233512315474407,
0.76914556896670361, -0.37794794349382183, 0.059114341211622581,
-1.8706153553475069, -0.67786838062170507, 0.038184754648735768,
0.37530087746353391, 0.96471695952212921, 0.69505105492152874,
-0.34214020737803602, -1.1454631827640021, -0.99324551114161375,
-0.13057284978088679, 1.213711380869505, 0.29124075688915307,
1.106890512068581, 0.94957063346615733, 0.46367541051066768,
0.45572327290248621, 0.39878553409592049, -0.015849431703916221,
-1.3973725035064171, 0.7700624622976332, 0.083291190129894818,
0.53179773252409901, 0.049727349788233177, -0.73414037626738005,
-0.96348659055127073, 0.57356064323574374, -0.28194211032947131,
-0.59450289683584279, 0.77026173196827941, 1.0739830028467161,
-0.61570603602075391, -0.084794357704615464, -0.49163022652120109,
-1.526968705617602, -0.19688130817103111, 0.1656534453607213,
0.19835657518696179, 0.97492977599052544, -0.95484796495550817,
0.58847390467129868, -0.42688317000127768, 0.1771186872105201,
-0.91644209647809238, -1.8851386926119349, 0.086893856222760746,
0.45630642515021741, 0.17428542070878469, -0.0013077214871275221,
-0.00058541929918550742, 0.28402285608099398, -0.36567881757010029,
-0.54886653165173238, 0.8578476816688223, 0.69909448655308448,
-0.14002628501260239, 1.332454137144605, 1.6017946938719501,
0.01241549637061686, 0.24342918633361621, 1.0773689561938919,
1.8592463357601141, 0.18590984985424869, 0.033342258305766252,
0.6130082357970067, 1.068594886375418, -0.68330464261374424,
-0.12882583544682871, -1.6555248021907429, 0.013086014377651681,
0.062454455755349927, 0.77304176654886514, 0.12704646649909671,
0.40865153244567209, 1.195437623807228, -0.18555786800092541,
-1.299714084101439, 0.89967540292281434, -0.033647925669371137,
-1.5446015243088369, 0.65520298400478949, -0.71393501757996425};
double response[] = {14.4535533874191, 6.62282520910778, 13.6714139876233,
14.1975175236874, 12.8605301149348, 12.5228556826206, 14.2146384581959,
7.9242642010286, 12.5069380013745, 13.7342047122325, 14.7108554131065,
13.5962229304995, 5.89001909002711, 13.5586535685782, 14.0431671811957,
13.9313910018427, 13.2189198447833, 17.0905598230825, 15.1993220372035,
13.2616669404325, 15.7606359467964, 12.0838552528602, 14.344906985408,
12.6094936116173, 11.9329594317628, 13.4086741328164, 13.7007653532941,
13.0133656112894, 15.794998892751, 14.600198458049, 16.2757508936254,
11.5643493993645, 14.8090225170414, 12.9823612913134, 15.003502495484,
14.7373366435951, 15.7476765061616, 11.6745084114309, 14.047278212178,
14.6669170934119, 13.8062403198314, 13.6111487435938, 13.3471486192318,
14.2251519152709, 14.7188461068404, 14.2172164843947, 14.4180584862351,
14.7196335400403, 12.799715984732, 13.9330377247579, 15.2646032349699,
14.6603872891079, 9.73869078623634, 14.4434243169553, 14.4172837909381,
15.1845379738711, 13.3449384473427, 15.3729427547467, 13.8115544407009,
15.103777322749, 15.3838341258708, 14.368611819712, 12.525202176137,
14.3250330647389, 15.2596577477861, 13.0045474727206, 14.515987797507,
15.176981889542, 14.9241874861469, 13.872430121229, 15.3953655496863,
13.4280761187509, 15.2034304536162, 14.1866308929129, 13.3058326261246,
14.0746238485616, 14.1030921763152, 13.49966901054, 11.5846746059002,
14.2648911116312, 14.88561614061, 13.9672969505607, 16.604679813678,
10.3676055239145, 14.7434725924834, 16.3088265042892, 14.1086733681544,
13.5909878288487, 14.6745463058857, 15.2940472804827, 14.6867226502357,
13.6114224063955, 11.9702698734486, 13.8841573398, 15.0717757159234,
12.5898155750775, 13.8187450898422, 14.2453171289186, 14.4065299197652,
14.3479407847109};
double newdata1[] = {-2.5, 0., 2.5, 0., 0., 0.};
double newdata2[] = {-0.5, 0.5, 0., 0.};
double coverage = .99;
int n = 100, p = 2, m = 3, se_fit = FALSE;
int i;
main() {
printf("\nloess(&madeup):\n");
loess_setup(one_two, response, n, p, &madeup);
madeup.model.span = 0.5;
loess(&madeup);
loess_summary(&madeup);
printf("\nloess(&madeup_new):\n");
loess_setup(one_two, response, n, p, &madeup_new);
madeup_new.model.span = 0.8;
madeup_new.model.drop_square[0] = TRUE;
madeup_new.model.parametric[0] = TRUE;
loess(&madeup_new);
loess_summary(&madeup_new);
printf("\nloess(&madeup_new) (family = symmetric):\n");
madeup_new.model.family = "symmetric";
loess(&madeup_new);
loess_summary(&madeup_new);
printf("\nloess(&madeup_new) (normalize = FALSE):\n");
madeup_new.model.normalize = FALSE;
loess(&madeup_new);
loess_summary(&madeup_new);
printf("\npredict(newdata1, m, &madeup, &madeup_pred, %d):\n", se_fit);
predict(newdata1, m, &madeup, &madeup_pred, se_fit);
printf("%g %g %g\n", madeup_pred.fit[0],
madeup_pred.fit[1], madeup_pred.fit[2]);
m = 2;
se_fit = TRUE;
printf("\npredict(newdata2, m, &madeup, &madeup_pred, %d):\n", se_fit);
predict(newdata2, m, &madeup, &madeup_pred, se_fit);
printf("%g %g\n", madeup_pred.fit[0], madeup_pred.fit[1]);
printf("%g %g\n", madeup_pred.se_fit[0], madeup_pred.se_fit[1]);
printf("%g\n", madeup_pred.residual_scale);
printf("%g\n", madeup_pred.df);
printf("\npointwise(&madeup_pred, m, coverage, &madeup_ci):\n");
pointwise(&madeup_pred, m, coverage, &madeup_ci);
for(i = 0; i < m; i++)
printf("%g ", madeup_ci.upper[i]);
printf("\n");
for(i = 0; i < m; i++)
printf("%g ", madeup_ci.fit[i]);
printf("\n");
for(i = 0; i < m; i++)
printf("%g ", madeup_ci.lower[i]);
printf("\n");
loess_setup(one_two, response, n, p, &madeup2);
madeup2.model.span = 0.75;
loess(&madeup2);
printf("\nanova(&madeup2, &madeup, &madeup_anova):\n");
anova(&madeup2, &madeup, &madeup_anova);
printf("%g %g %g %g\n", madeup_anova.dfn, madeup_anova.dfd,
madeup_anova.F_value, madeup_anova.Pr_F);
loess_free_mem(&madeup);
loess_free_mem(&madeup2);
loess_free_mem(&madeup_new);
pred_free_mem(&madeup_pred);
pw_free_mem(&madeup_ci);
}

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SHELL=/bin/sh
# makefile for the LOESS module
#
# required libraries: libblas, liblapack, libf2c
# (you may have to set soft links so that linker finds them)
#
# see the top-level makefile for additional information.
.SUFFIXES:
.SUFFIXES: .c .cpp .cxx .exe .f .h .i .o .py .pyf .so .x
.PHONY: all loess test gas madeup ethanol air galaxy
HOST=$(shell hostname)
CFLAGS=-O
FFLAGS=-O
OBJ=loessc.o loess.o predict.o misc.o loessf.o dqrsl.o dsvdc.o fix_main.o
LIB=-lblas -lm -lf2c
LIBPATH=
CC=gcc
CCOPTS=
SWIG=swig
SWIGOPTS=
PYTHON=python
PYTHONOPTS=
ifneq (,$(filter merlin%,$(HOST)))
PYTHONINC=-I/usr/include/python2.7 -I/opt/python/python-2.7.5/include/python2.7/
else ifneq (,$(filter ra%,$(HOST)))
PYTHONINC=-I${PSI_PYTHON27_INCLUDE_DIR}/python2.7 -I${PSI_PYTHON27_LIBRARY_DIR}/python2.7/site-packages/numpy/core/include
else
PYTHONINC=-I/usr/include/python2.7
endif
all: loess
loess: _loess.so
loess_wrap.c: loess.c loess.i
$(SWIG) $(SWIGOPTS) -python loess.i
loess.py _loess.so: loess_wrap.c
# setuptools doesn't handle the fortran files correctly
# $(PYTHON) $(PYTHONOPTS) setup.py build_ext --inplace
$(CC) $(CFLAGS) -fpic -c loessc.c loess.c predict.c misc.c loessf.f dqrsl.f dsvdc.f fix_main.c
$(CC) $(CFLAGS) -fpic -c loess_wrap.c $(PYTHONINC)
$(CC) -shared $(OBJ) $(LIB) $(LIBPATH) loess_wrap.o -o _loess.so
examples: gas madeup ethanol air galaxy
gas: gas.x
gas.x: gas.o $(OBJ)
$(CC) -o gas.x gas.o $(OBJ) $(LIB)
madeup: madeup.x
madeup.x: madeup.o $(OBJ)
$(CC) -o madeup.x madeup.o $(OBJ) $(LIB)
ethanol: ethanol.x
ethanol.x: ethanol.o $(OBJ)
$(CC) -o ethanol.x ethanol.o $(OBJ) $(LIB)
air: air.x
air.x: air.o $(OBJ)
$(CC) -o air.x air.o $(OBJ) $(LIB)
galaxy: galaxy.x
galaxy.x: galaxy.o $(OBJ)
$(CC) -o galaxy.x galaxy.o $(OBJ) $(LIB)
clean:
rm -f *.o *.so *.x core *.pyc
rm -f loess.py loess_wrap.c

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#include "S.h"
#include "loess.h"
/* If your compiler is so ancient it doesn't recognize void, say
#define void
*/
void
anova(one, two, out)
struct loess_struct *one, *two;
struct anova_struct *out;
{
double one_d1, one_d2, one_s, two_d1, two_d2, two_s,
rssdiff, d1diff, tmp, pf();
int max_enp;
one_d1 = one->out.one_delta;
one_d2 = one->out.two_delta;
one_s = one->out.s;
two_d1 = two->out.one_delta;
two_d2 = two->out.two_delta;
two_s = two->out.s;
rssdiff = fabs(one_s * one_s * one_d1 - two_s * two_s * two_d1);
d1diff = fabs(one_d1 - two_d1);
out->dfn = d1diff * d1diff / fabs(one_d2 - two_d2);
max_enp = (one->out.enp > two->out.enp);
tmp = max_enp ? one_d1 : two_d1;
out->dfd = tmp * tmp / (max_enp ? one_d2 : two_d2);
tmp = max_enp ? one_s : two_s;
out->F_value = (rssdiff / d1diff) / (tmp * tmp);
out->Pr_F = 1 - pf(out->F_value, out->dfn, out->dfd);
}
void
pointwise(pre, m, coverage, ci)
struct pred_struct *pre;
int m;
double coverage;
struct ci_struct *ci;
{
double t_dist, limit, fit, qt();
int i;
ci->fit = (double *) malloc(m * sizeof(double));
ci->upper = (double *) malloc(m * sizeof(double));
ci->lower = (double *) malloc(m * sizeof(double));
t_dist = qt(1 - (1 - coverage)/2, pre->df);
for(i = 0; i < m; i++) {
limit = pre->se_fit[i] * t_dist;
ci->fit[i] = fit = pre->fit[i];
ci->upper[i] = fit + limit;
ci->lower[i] = fit - limit;
}
}
void
pw_free_mem(ci)
struct ci_struct *ci;
{
free(ci->fit);
free(ci->upper);
free(ci->lower);
}
double
pf(q, df1, df2)
double q, df1, df2;
{
double ibeta();
return(ibeta(q*df1/(df2+q*df1), df1/2, df2/2));
}
double
qt(p, df)
double p, df;
{
double t, invibeta();
t = invibeta(fabs(2*p-1), 0.5, df/2);
return((p>0.5?1:-1) * sqrt(t*df/(1-t)));
}
/**********************************************************************/
/*
* Incomplete beta function.
* Reference: Abramowitz and Stegun, 26.5.8.
* Assumptions: 0 <= x <= 1; a,b > 0.
*/
#define DOUBLE_EPS 2.2204460492503131E-16
#define IBETA_LARGE 1.0e30
#define IBETA_SMALL 1.0e-30
double
ibeta(x, a, b)
double x, a, b;
{
int flipped = 0, i, k, count;
double I, temp, pn[6], ak, bk, next, prev, factor, val;
if (x <= 0)
return(0);
if (x >= 1)
return(1);
/* use ibeta(x,a,b) = 1-ibeta(1-x,b,a) */
if ((a+b+1)*x > (a+1)) {
flipped = 1;
temp = a;
a = b;
b = temp;
x = 1 - x;
}
pn[0] = 0.0;
pn[2] = pn[3] = pn[1] = 1.0;
count = 1;
val = x/(1.0-x);
bk = 1.0;
next = 1.0;
do {
count++;
k = count/2;
prev = next;
if (count%2 == 0)
ak = -((a+k-1.0)*(b-k)*val)/
((a+2.0*k-2.0)*(a+2.0*k-1.0));
else
ak = ((a+b+k-1.0)*k*val)/
((a+2.0*k)*(a+2.0*k-1.0));
pn[4] = bk*pn[2] + ak*pn[0];
pn[5] = bk*pn[3] + ak*pn[1];
next = pn[4] / pn[5];
for (i=0; i<=3; i++)
pn[i] = pn[i+2];
if (fabs(pn[4]) >= IBETA_LARGE)
for (i=0; i<=3; i++)
pn[i] /= IBETA_LARGE;
if (fabs(pn[4]) <= IBETA_SMALL)
for (i=0; i<=3; i++)
pn[i] /= IBETA_SMALL;
} while (fabs(next-prev) > DOUBLE_EPS*prev);
factor = a*log(x) + (b-1)*log(1-x);
factor -= gamma(a+1) + gamma(b) - gamma(a+b);
I = exp(factor) * next;
return(flipped ? 1-I : I);
}
/*
* Rational approximation to inverse Gaussian distribution.
* Absolute error is bounded by 4.5e-4.
* Reference: Abramowitz and Stegun, page 933.
* Assumption: 0 < p < 1.
*/
static double num[] = {
2.515517,
0.802853,
0.010328
};
static double den[] = {
1.000000,
1.432788,
0.189269,
0.001308
};
double
invigauss_quick(p)
double p;
{
int lower;
double t, n, d, q;
if(p == 0.5)
return(0);
lower = p < 0.5;
p = lower ? p : 1 - p;
t = sqrt(-2 * log(p));
n = (num[2]*t + num[1])*t + num[0];
d = ((den[3]*t + den[2])*t + den[1])*t + den[0];
q = lower ? n/d - t : t - n/d;
return(q);
}
/*
* Inverse incomplete beta function.
* Assumption: 0 <= p <= 1, a,b > 0.
*/
double
invibeta(p, a, b)
double p, a, b;
{
int i;
double ql, qr, qm, qdiff;
double pl, pr, pm, pdiff;
double invibeta_quick(), ibeta();
/* MEANINGFUL(qm);*/
qm = 0;
if(p == 0 || p == 1)
return(p);
/* initialize [ql,qr] containing the root */
ql = qr = invibeta_quick(p, a, b);
pl = pr = ibeta(ql, a, b);
if(pl == p)
return(ql);
if(pl < p)
while(1) {
qr += 0.05;
if(qr >= 1) {
pr = qr = 1;
break;
}
pr = ibeta(qr, a, b);
if(pr == p)
return(pr);
if(pr > p)
break;
}
else
while(1) {
ql -= 0.05;
if(ql <= 0) {
pl = ql = 0;
break;
}
pl = ibeta(ql, a, b);
if(pl == p)
return(pl);
if(pl < p)
break;
}
/* a few steps of bisection */
for(i = 0; i < 5; i++) {
qm = (ql + qr) / 2;
pm = ibeta(qm, a, b);
qdiff = qr - ql;
pdiff = pm - p;
if(fabs(qdiff) < DOUBLE_EPS*qm || fabs(pdiff) < DOUBLE_EPS)
return(qm);
if(pdiff < 0) {
ql = qm;
pl = pm;
} else {
qr = qm;
pr = pm;
}
}
/* a few steps of secant */
for(i = 0; i < 40; i++) {
qm = ql + (p-pl)*(qr-ql)/(pr-pl);
pm = ibeta(qm, a, b);
qdiff = qr - ql;
pdiff = pm - p;
if(fabs(qdiff) < 2*DOUBLE_EPS*qm || fabs(pdiff) < 2*DOUBLE_EPS)
return(qm);
if(pdiff < 0) {
ql = qm;
pl = pm;
} else {
qr = qm;
pr = pm;
}
}
/* no convergence */
return(qm);
}
/*
* Quick approximation to inverse incomplete beta function,
* by matching first two moments with the Gaussian distribution.
* Assumption: 0 < p < 1, a,b > 0.
*/
static double
misc_fmin(a, b)
double a, b;
{
return(a < b ? a : b);
}
static double
misc_fmax(a, b)
double a, b;
{
return(a > b ? a : b);
}
double
invibeta_quick(p, a, b)
double p, a, b;
{
double x, m, s, invigauss_quick();
x = a + b;
m = a / x;
s = sqrt((a*b) / (x*x*(x+1)));
return(misc_fmax(0.0, misc_fmin(1.0, invigauss_quick(p)*s + m)));
}
typedef double doublereal;
typedef int integer;
void
Recover(a, b)
char *a;
int *b;
{
printf(a,b);
exit(1);
}
void
Warning(a, b)
char *a;
int *b;
{
printf(a,b);
}
/* d1mach may be replaced by Fortran code:
mail netlib@netlib.bell-labs.com
send d1mach from core.
*/
#include <float.h>
doublereal F77_SUB(d1mach) (i)
integer *i;
{
switch(*i){
case 1: return DBL_MIN;
case 2: return DBL_MAX;
case 3: return DBL_EPSILON/FLT_RADIX;
case 4: return DBL_EPSILON;
case 5: return log10(FLT_RADIX);
default: Recover("Invalid argument to d1mach()", 0L);
}
}

3161
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#include "S.h"
#include "loess.h"
void
predict(eval, m, lo, pre, se)
double *eval;
int m, se;
struct loess_struct *lo;
struct pred_struct *pre;
{
int size_info[3];
void pred_();
pre->fit = (double *) malloc(m * sizeof(double));
pre->se_fit = (double *) malloc(m * sizeof(double));
pre->residual_scale = lo->out.s;
pre->df = (lo->out.one_delta * lo->out.one_delta) / lo->out.two_delta;
size_info[0] = lo->in.p;
size_info[1] = lo->in.n;
size_info[2] = m;
pred_(lo->in.y, lo->in.x, eval, size_info, &lo->out.s,
lo->in.weights,
lo->out.robust,
&lo->model.span,
&lo->model.degree,
&lo->model.normalize,
lo->model.parametric,
lo->model.drop_square,
&lo->control.surface,
&lo->control.cell,
&lo->model.family,
lo->kd_tree.parameter,
lo->kd_tree.a,
lo->kd_tree.xi,
lo->kd_tree.vert,
lo->kd_tree.vval,
lo->out.divisor,
&se,
pre->fit,
pre->se_fit);
}
void
pred_(y, x_, new_x, size_info, s, weights, robust, span, degree,
normalize, parametric, drop_square, surface, cell, family,
parameter, a, xi, vert, vval, divisor, se, fit, se_fit)
double *y, *x_, *new_x, *weights, *robust, *span, *cell, *fit, *s,
*xi, *vert, *vval, *divisor, *se_fit;
int *size_info, *degree, *normalize, *parametric, *drop_square,
*parameter, *a, *se;
char **surface, **family;
{
double *x, *x_tmp, *x_evaluate, *L, new_cell, z, tmp, *fit_tmp,
*temp, sum, mean;
int N, D, M, sum_drop_sqr = 0, sum_parametric = 0,
nonparametric = 0, *order_parametric, *order_drop_sqr;
int i, j, k, p, cut, comp();
D = size_info[0];
N = size_info[1];
M = size_info[2];
x = (double *) malloc(N * D * sizeof(double));
x_tmp = (double *) malloc(N * D * sizeof(double));
x_evaluate = (double *) malloc(M * D * sizeof(double));
L = (double *) malloc(N * M * sizeof(double));
order_parametric = (int *) malloc(D * sizeof(int));
order_drop_sqr = (int *) malloc(D * sizeof(int));
temp = (double *) malloc(N * D * sizeof(double));
for(i = 0; i < (N * D); i++)
x_tmp[i] = x_[i];
for(i = 0; i < D; i++) {
k = i * M;
for(j = 0; j < M; j++) {
p = k + j;
new_x[p] = new_x[p] / divisor[i];
}
}
if(!strcmp(*surface, "direct") || se) {
for(i = 0; i < D; i++) {
k = i * N;
for(j = 0; j < N; j++) {
p = k + j;
x_tmp[p] = x_[p] / divisor[i];
}
}
}
j = D - 1;
for(i = 0; i < D; i++) {
sum_drop_sqr = sum_drop_sqr + drop_square[i];
sum_parametric = sum_parametric + parametric[i];
if(parametric[i])
order_parametric[j--] = i;
else
order_parametric[nonparametric++] = i;
}
for(i = 0; i < D; i++) {
order_drop_sqr[i] = 2 - drop_square[order_parametric[i]];
k = i * M;
p = order_parametric[i] * M;
for(j = 0; j < M; j++)
x_evaluate[k + j] = new_x[p + j];
k = i * N;
p = order_parametric[i] * N;
for(j = 0; j < N; j++)
x[k + j] = x_tmp[p + j];
}
for(i = 0; i < N; i++)
robust[i] = weights[i] * robust[i];
if(!strcmp(*surface, "direct")) {
if(*se) {
loess_dfitse(y, x, x_evaluate, weights, robust,
!strcmp(*family, "gaussian"), span, degree,
&nonparametric, order_drop_sqr, &sum_drop_sqr,
&D, &N, &M, fit, L);
}
else {
loess_dfit(y, x, x_evaluate, robust, span, degree,
&nonparametric, order_drop_sqr, &sum_drop_sqr,
&D, &N, &M, fit);
}
}
else {
loess_ifit(parameter, a, xi, vert, vval, &M, x_evaluate, fit);
if(*se) {
new_cell = (*span) * (*cell);
fit_tmp = (double *) malloc(M * sizeof(double));
loess_ise(y, x, x_evaluate, weights, span, degree,
&nonparametric, order_drop_sqr, &sum_drop_sqr,
&new_cell, &D, &N, &M, fit_tmp, L);
free(fit_tmp);
}
}
if(*se) {
for(i = 0; i < N; i++) {
k = i * M;
for(j = 0; j < M; j++) {
p = k + j;
L[p] = L[p] / weights[i];
L[p] = L[p] * L[p];
}
}
for(i = 0; i < M; i++) {
tmp = 0;
for(j = 0; j < N; j++)
tmp = tmp + L[i + j * M];
se_fit[i] = (*s) * sqrt(tmp);
}
}
free(x);
free(x_tmp);
free(x_evaluate);
free(L);
free(order_parametric);
free(order_drop_sqr);
free(temp);
}
void
pred_free_mem(pre)
struct pred_struct *pre;
{
free(pre->fit);
free(pre->se_fit);
}

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NAME
predict, pointwise, pred_free_mem, pw_free_mem
SYNOPSIS
#include "loess.h"
double *eval, coverage;
long m, se;
struct loess_struct *lo;
struct predict_struct *pre;
struct ci_struct *ci;
void predict(eval, m, lo, pre, se)
void pointwise(pre, m, coverage, ci)
void pred_free_mem(pre)
void pw_free_mem(ci)
PARAMETERS
eval a vector of length m * p specifying the values of the
predictors at which the evaluation is to be carried out.
The j-th coordinate of the i-th point is in eval[i+m*j],
where 0<=j<p, 0<=i<m.
m number of evaluations.
lo k-d tree and coefficients.
pre predicted values; output by predict(), input to pointwise().
se logical flag for computing standard errors at eval.
ci pointwise confidence limits.
coverage (input) confidence level of the limits as a fraction.
DESCRIPTION
predict() takes all the loess structures from earlier calls to
loess_setup() and loess(), does an evaluation based on
eval and m, and stores the results in the pre structure.
if se is TRUE, then pre.se_fit are computed along with the
surface values, pre.fit. These returned vectors
are vectors of the same structural arrangement as that of eval.
pointwise() computes the pointwise confidence limits from the
result of predict().
pred_free_mem() and pw_free_mem() frees up the allocated memory
used by the pre and ci structures respectively.
loess_struct, pred_struct, and ci_struct are defined in loess.h
and documented in struct.m.
NOTES
The computations of predict() that produce the component se_fit
are much more costly than those that producing the fit,
so the number of points at which standard errors are
computed should be modest compared to those at which we do
evaluations. Often this means calling predict() twice,
once at a large number of points, with se = FALSE,
to get a thorough description of the surface; and once
at a small number of points, with se = TRUE,
to get standard-error information.
Suppose the computation method for loess surfaces is
interpolate, the default for the argument surface. Then the
evaluation values of a numeric predictor must lie within
the range of the values of the predictor used in the fit.
SEE ALSO
loess_setup, loess, loess_summary, loess_free_mem

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#!/usr/bin/env python
__author__ = 'Matthias Muntwiler'
"""
@package loess.setup
setup.py file for LOESS
the LOESS code included here was developed at Bell Labs by
William S. Cleveland, Eric Grosse, Ming-Jen Shyu,
and is dated 18 August 1992.
the code is available in the public domain
from http://www.netlib.org/a/dloess.
see the README file for details.
the Python wrapper was set up by M. Muntwiler
with the help of the SWIG toolkit
and other incredible goodies available in the Linux world.
@bug this file is currently not used because
distutils does not compile the included Fortran files.
@author Matthias Muntwiler
@copyright (c) 2015 by Paul Scherrer Institut @n
Licensed under the Apache License, Version 2.0 (the "License"); @n
you may not use this file except in compliance with the License.
You may obtain a copy of the License at
http://www.apache.org/licenses/LICENSE-2.0
"""
from distutils.core import setup, Extension
from distutils import sysconfig
import numpy
try:
numpy_include = numpy.get_include()
except AttributeError:
numpy_include = numpy.get_numpy_include()
loess_module = Extension('_loess',
sources=['loess.i', 'loess_wrap.c', 'loess.c', 'loessc.c', 'predict.c', 'misc.c', 'loessf.f',
'dqrsl.f', 'dsvdc.f'],
include_dirs = [numpy_include],
libraries=['blas', 'm', 'f2c'],
)
setup(name='loess',
version='0.1',
author=__author__,
author_email='matthias.muntwiler@psi.ch',
description="""LOESS module in Python""",
ext_modules=[loess_module],
py_modules=["loess"], requires=['numpy']
)

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(All default values mentioned here are set by loess_setup().)
struct loess_struct *lo;
in
n: number of observations.
p: number of numeric predictors.
y: vector of response (length n).
x: vector of predictors, of length (n * p).
The j-th coordinate of the i-th point is in x[i+n*j],
where 0<=j<p, 0<=i<n.
weights: vector of weights to be given to individual
observations in the sum of squared residuals that
forms the local fitting criterion.
By default, an unweighted fit is carried out.
If supplied, weights should be a non-negative
numeric vector. If the different observations
have non-equal variances, weights should be
inversely proportional to the variances.
model
span: smoothing parameter. Default is 0.75.
degree: overall degree of locally-fitted polynomial. 1 is
locally-linear fitting and 2 is locally-quadratic
fitting. Default is 2.
normalize: logical that determines if numeric predictors should
be normalized. If TRUE (1) - the default - the
standard normalization is used. If FALSE (0), no
normalization is carried out.
parametric: for two or more numeric predictors, this argument
specifies those variables that should be
conditionally-parametric. The argument should be a
logical vector of length p, specified in the order
of the predictor group ordered in x.
Default is a vector of 0's of length p.
drop_square: for cases with degree = 2, and with two or more
numeric predictors, this argument specifies those
numeric predictors whose squares should be dropped
from the set of fitting variables. The method of
specification is the same as for parametric.
Default is a vector of 0's of length p.
family: the assumed distribution of the errors. The values
are "gaussian" or "symmetric". The first value is
the default. If the second value is specified,
a robust fitting procedure is used.
control
surface: determines whether the fitted surface is computed
directly at all points ("direct") or whether an
interpolation method is used ("interpolate").
The latter, the default, is what most users should
use unless special circumstances warrant.
statistics: determines whether the statistical quantities are
computed exactly ("exact") or approximately
("approximate"). The latter is the default. The former
should only be used for testing the approximation in
statistical development and is not meant for routine
usage because computation time can be horrendous.
cell: if interpolation is used to compute the surface, this
argument specifies the maximum cell size of the k-d
tree. Suppose k = floor(n*cell*span) where n is the
number of observations. Then a cell is further
divided if the number of observations within it
is greater than or equal to k.
trace_hat: when surface is "approximate", determines the
computational method used to compute the trace of
the hat matrix, which is used in the computation of
the statistical quantities. If "exact", an exact
computation is done; normally this goes quite fast
on the fastest machines until n, the number of
observations is 1000 or more, but for very slow
machines, things can slow down at n = 300.
If "wait.to.decide" is selected, then a default
is chosen in loess(); the default is "exact" for
n < 500 and "approximate" otherwise. If surface
is "exact", an exact computation is always done
for the trace. Set trace_hat to "approximate" for
large dataset will substantially reduce the
computation time.
iterations: if family is "symmetric", the number of iterations
of the robust fitting method. Default is 0 for
family being "gaussian" by default.
kd_tree: k-d tree, an output of loess().
out
fitted_values: fitted values of the local regression model
fitted_residuals: residuals of the local regression fit
enp: equivalent number of parameters.
s: estimate of the scale of the residuals.
one_delta: a statistical parameter used in the computation of
standard errors.
two_delta: a statistical parameter used in the computation of
standard errors.
pseudovalues: adjusted values of the response when robust
estimation is used.
trace_hat: trace of the operator hat matrix.
diagonal: diagonal of the operator hat matrix.
robust: robustness weights for robust fitting.
divisor: normalization divisor for numeric predictors.
struct pred_struct *pre;
fit: the evaluated loess surface at eval.
se_fit: estimates of the standard errors of the surface values.
residual_scale: estimate of the scale of the residuals.
df: the degrees of freedom of the t-distribution used to
compute pointwise confidence intervals for the
evaluated surface.
struct anova_struct *aov;
dfn: degrees of freedom of the numerator.
dfd: degrees of freedom of the denominator.
F_values: F statistic.
Pr_F: probability F_value is exceeded if null hypothesis
is true.
struct ci_struct *ci;
fit: the evaluated loess surface at eval (see pred_struct).
upper: upper limits of pointwise confidence intervals.
lower: lower limits of pointwise confidence intervals.

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subroutine ehg182(i)
integer i
if(i.eq.100) print *,'wrong version number in lowesd. Probably ty
+po in caller.'
if(i.eq.101) print *,'d>dMAX in ehg131. Need to recompile with in
+creased dimensions.'
if(i.eq.102) print *,'liv too small. (Discovered by lowesd)'
if(i.eq.103) print *,'lv too small. (Discovered by lowesd)'
if(i.eq.104) print *,'alpha too small. fewer data values than deg
+rees of freedom.'
if(i.eq.105) print *,'k>d2MAX in ehg136. Need to recompile with i
+ncreased dimensions.'
if(i.eq.106) print *,'lwork too small'
if(i.eq.107) print *,'invalid value for kernel'
if(i.eq.108) print *,'invalid value for ideg'
if(i.eq.109) print *,'lowstt only applies when kernel=1.'
if(i.eq.110) print *,'not enough extra workspace for robustness ca
+lculation'
if(i.eq.120) print *,'zero-width neighborhood. make alpha bigger'
if(i.eq.121) print *,'all data on boundary of neighborhood. make a
+lpha bigger'
if(i.eq.122) print *,'extrapolation not allowed with blending'
if(i.eq.123) print *,'ihat=1 (diag L) in l2fit only makes sense if
+ z=x (eval=data).'
if(i.eq.171) print *,'lowesd must be called first.'
if(i.eq.172) print *,'lowesf must not come between lowesb and lowe
+se, lowesr, or lowesl.'
if(i.eq.173) print *,'lowesb must come before lowese, lowesr, or l
+owesl.'
if(i.eq.174) print *,'lowesb need not be called twice.'
if(i.eq.180) print *,'nv>nvmax in cpvert.'
if(i.eq.181) print *,'nt>20 in eval.'
if(i.eq.182) print *,'svddc failed in l2fit.'
if(i.eq.183) print *,'didnt find edge in vleaf.'
if(i.eq.184) print *,'zero-width cell found in vleaf.'
if(i.eq.185) print *,'trouble descending to leaf in vleaf.'
if(i.eq.186) print *,'insufficient workspace for lowesf.'
if(i.eq.187) print *,'insufficient stack space'
if(i.eq.188) print *,'lv too small for computing explicit L'
if(i.eq.191) print *,'computed trace L was negative; something is
+wrong!'
if(i.eq.192) print *,'computed delta was negative; something is wr
+ong!'
if(i.eq.193) print *,'workspace in loread appears to be corrupted'
if(i.eq.194) print *,'trouble in l2fit/l2tr'
if(i.eq.195) print *,'only constant, linear, or quadratic local mo
+dels allowed'
if(i.eq.196) print *,'degree must be at least 1 for vertex influen
+ce matrix'
if(i.eq.999) print *,'not yet implemented'
print *,'Assert failed, error code ',i
stop
end
subroutine ehg183(s,i,n,inc)
character*(*) s
integer n, inc, i(inc,n), j
print *,s,(i(1,j),j=1,n)
end
subroutine ehg184(s,x,n,inc)
character*(*) s
integer n, inc, j
double precision x(inc,n)
print *,s,(x(1,j),j=1,n)
end
subroutine losave(iunit,iv,liv,lv,v)
integer execnt,iunit,liv,lv
integer iv(liv)
DOUBLE PRECISION v(lv)
external ehg167
save execnt
data execnt /0/
execnt=execnt+1
call ehg167(iunit,iv(2),iv(4),iv(5),iv(6),iv(14),v(iv(11)),iv(iv(7
+)),v(iv(12)),v(iv(13)))
return
end
subroutine ehg167(iunit,d,vc,nc,nv,nvmax,v,a,xi,vval)
integer iunit,d,vc,nc,nv,a(nc),magic,i,j
DOUBLE PRECISION v(nvmax,d),xi(nc),vval(0:d,nv)
write(iunit,*)d,nc,nv
do 10 i=1,d
10 write(iunit,*)v(1,i),v(vc,i)
j = 0
do 20 i=1,nc
if(a(i).ne.0)then
write(iunit,*)a(i),xi(i)
else
write(iunit,*)a(i),j
end if
20 continue
do 30 i=1,nv
30 write(iunit,*)(vval(j,i),j=0,d)
end
subroutine lohead(iunit,d,vc,nc,nv)
integer iunit,d,vc,nc,nv
read(iunit,*)d,nc,nv
vc = 2**d
end
subroutine loread(iunit,d,vc,nc,nv,iv,liv,lv,v)
integer bound,d,execnt,iunit,liv,lv,nc,nv,vc
integer iv(liv)
DOUBLE PRECISION v(lv)
external ehg168,ehg169,ehg182
save execnt
data execnt /0/
execnt=execnt+1
iv(28)=173
iv(2)=d
iv(4)=vc
iv(14)=nv
iv(17)=nc
iv(7)=50
iv(8)=iv(7)+nc
iv(9)=iv(8)+vc*nc
iv(10)=iv(9)+nc
bound=iv(10)+nc
if(.not.(bound-1.le.liv))then
call ehg182(102)
end if
iv(11)=50
iv(13)=iv(11)+nv*d
iv(12)=iv(13)+(d+1)*nv
bound=iv(12)+nc
if(.not.(bound-1.le.lv))then
call ehg182(103)
end if
call ehg168(iunit,d,vc,nc,nv,nv,v(iv(11)),iv(iv(7)),v(iv(12)),v(iv
+(13)))
call ehg169(d,vc,nc,nc,nv,nv,v(iv(11)),iv(iv(7)),v(iv(12)),iv(iv(8
+)),iv(iv(9)),iv(iv(10)))
return
end
subroutine ehg168(iunit,d,vc,nc,nv,nvmax,v,a,xi,vval)
integer iunit,d,vc,nc,nv,a(nc),magic,i,j
DOUBLE PRECISION v(nvmax,d),xi(nc),vval(0:d,nv)
do 10 i=1,d
10 read(iunit,*)v(1,i),v(vc,i)
do 20 i=1,nc
20 read(iunit,*)a(i),xi(i)
do 30 i=1,nv
30 read(iunit,*)(vval(j,i),j=0,d)
end
subroutine ehg170(k,d,vc,nv,nvmax,nc,ncmax,a,c,hi,lo,v,vval,xi)
integer d,execnt,i,j,nc,ncmax,nv,nvmax,vc
integer a(ncmax),c(vc,ncmax),hi(ncmax),lo(ncmax)
double precision v(nvmax,d),vval(0:d,nvmax),xi(ncmax)
save execnt
data execnt /0/
execnt=execnt+1
write(k,*)' double precision function loeval(z)'
write(k,50)d
write(k,*)' integer d,vc,nv,nc'
write(k,51)nc,vc,nc
write(k,52)nc,nc
write(k,53)nv,d
write(k,54)d,nv
write(k,55)nc
write(k,56)
write(k,57)d,vc,nv,nc
50 format(' double precision z(',i2,')')
51 format(' integer a(',i5,'), c(',i3,',',i5,')')
52 format(' integer hi(',i5,'), lo(',i5,')')
53 format(' double precision v(',i5,',',i2,')')
54 format(' double precision vval(0:',i2,',',i5,')')
55 format(' double precision xi(',i5,')')
56 format(' double precision ehg128')
57 format(' data d,vc,nv,nc /',i2,',',i3,',',i5,',',i5,'/')
do 3 i=1,nc
write(k,58)i,a(i)
58 format(' data a(',i5,') /',i5,'/')
if(a(i).ne.0)then
write(k,59)i,i,i,hi(i),lo(i),xi(i)
59 format(' data hi(',i5,'),lo(',i5,'),xi(',i5,') /',
$ i5,',',i5,',',1pe15.6,'/')
end if
do 4 j=1,vc
write(k,60)j,i,c(j,i)
60 format(' data c(',i3,',',i5,') /',i5,'/')
4 continue
3 continue
do 5 i=1,nv
write(k,61)i,vval(0,i)
61 format(' data vval(0,',i5,') /',1pe15.6,'/')
do 6 j=1,d
write(k,62)i,j,v(i,j)
62 format(' data v(',i5,',',i2,') /',1pe15.6,'/')
write(k,63)j,i,vval(j,i)
63 format(' data vval(',i2,',',i5,') /',1pe15.6,'/')
6 continue
5 continue
write(k,*)' loeval=ehg128(z,d,nc,vc,a,xi,lo,hi,c,v,nv,vval)'
write(k,*)' end'
return
end
subroutine lofort(iunit,iv,liv,lv,wv)
integer execnt,iunit
integer iv(*)
DOUBLE PRECISION wv(*)
external ehg170
save execnt
data execnt /0/
execnt=execnt+1
call ehg170(iunit,iv(2),iv(4),iv(6),iv(14),iv(5),iv(17),iv(iv(7)),
+iv(iv(8)),iv(iv(9)),iv(iv(10)),wv(iv(11)),wv(iv(13)),wv(iv(12)))
return
end

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SHELL=/bin/sh
# makefile for EDAC, MSC, and MUFPOT programs and modules
#
# see the top-level makefile for additional information.
.PHONY: all clean edac loess msc mufpot
EDAC_DIR = edac
MSC_DIR = msc
MUFPOT_DIR = mufpot
LOESS_DIR = loess
all: edac loess
edac:
$(MAKE) -C $(EDAC_DIR)
loess:
$(MAKE) -C $(LOESS_DIR)
msc:
$(MAKE) -C $(MSC_DIR)
mufpot:
$(MAKE) -C $(MUFPOT_DIR)
clean:
$(MAKE) -C $(EDAC_DIR) clean
$(MAKE) -C $(LOESS_DIR) clean
$(MAKE) -C $(MSC_DIR) clean
$(MAKE) -C $(MUFPOT_DIR) clean
rm -f *.pyc

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revision.f

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__author__ = 'muntwiler_m'

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SHELL=/bin/sh
# makefile for MSC program and module
#
# the MSC source code is not included in the public distribution.
# please obtain the MSC code from the original author,
# and copy it to this directory before compilation.
#
# see the top-level makefile for additional information.
.SUFFIXES:
.SUFFIXES: .c .cpp .cxx .exe .f .h .i .o .py .pyf .so
.PHONY: all clean edac msc mufpot
FC=gfortran
FCCOPTS=
F2PY=f2py
F2PYOPTS=
CC=gcc
CCOPTS=
SWIG=swig
SWIGOPTS=
PYTHON=python
PYTHONOPTS=
all: msc
msc: msc.exe msc.so
msc.exe: msc.f param.f common.f phases.f angles.f revision.f
$(FC) $(FCOPTS) -o msc.exe msc.f phases.f angles.f
#msc.pyf currently needs a manual edit before compiling.
#this target should execute only if it doesn't exist.
msc.pyf: | msc.f phases.f angles.f
$(F2PY) -h msc.pyf -m msc msc.f phases.f angles.f only: mscmain anglesarray anglesfile ps
$(error msc.pyf auto-generated - must be edited manually before build can continue!)
msc.so: msc.f param.f common.f phases.f angles.f revision.f msc.pyf
$(F2PY) -c $(F2PYOPTS) msc.pyf msc.f phases.f angles.f -m msc
revision.f: msc.f
echo " character*50 coderev" > revision.f
echo " parameter(coderev=" >> revision.f
git log --pretty=format:" ='Code revision %h, %ad')" --date=iso -1 $< >> $@ || echo " ='Code revision unknown, "`date +"%F %T %z"`"')" >> $@
clean:
rm -f *.so *.o *.exe
rm -f revision.f

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"""
@package pmsco.msc_calculator
Kaduwela MSC program interface.
This module is currently not maintained.
@author Matthias Muntwiler
@copyright (c) 2015 by Paul Scherrer Institut @n
Licensed under the Apache License, Version 2.0 (the "License"); @n
you may not use this file except in compliance with the License.
You may obtain a copy of the License at
http://www.apache.org/licenses/LICENSE-2.0
"""
import calculator
import data as md
import msc.msc as msc
import logging
logger = logging.getLogger(__name__)
class MscCalculator(calculator.Calculator):
def write_input_file(self, params, filepath):
with open(filepath, "w") as f:
f.write(" %s\n" % (params.title) )
f.write(" %s\n" % (params.comment) )
l_init = "spdf".index(params.initial_state[1])
f.write(" %4u\n" % (l_init) )
f.write(" %4u\n" % (params.spherical_order) )
f.write(" %s\n" % (params.polarization) )
f.write(" %4u\n" % (params.scattering_level) )
f.write(" %7.2f%7.2f\n" % (params.fcut, params.cut) )
f.write(" %12.6f\n" % (params.angular_broadening) )
f.write(" %12.6f\n" % (params.lattice_constant) )
f.write(" %12.6f\n" % (params.z_surface) )
f.write(" %4u\n" % (params.atom_types) )
for iat in range(params.atom_types):
f.write(" %4u %s\n" % (params.atomic_number[iat], "..."))
f.write(" %4u %s\n" % (params.atomic_number[iat], params.phase_file[iat]))
f.write(" %12.6f\n" % (params.msq_displacement[iat]) )
f.write(" %12.6f\n" % (params.planewave_attenuation) )
f.write(" %12.6f\n" % (params.inner_potential) )
f.write(" %12.6f\n" % (params.symmetry_range) )
f.write(" %12.6f\n" % (params.polar_incidence_angle) )
f.write(" %12.6f\n" % (params.azimuthal_incidence_angle) )
f.write(" %s\n" % (params.vibration_model) )
f.write(" %12.6f\n" % (params.substrate_atomic_mass) )
f.write(" %12.6f\n" % (params.experiment_temperature) )
f.write(" %12.6f\n" % (params.debye_temperature) )
f.write(" %12.6f\n" % (params.debye_wavevector) )
f.write(" %12.6f%7.3f\n" % (params.rme_minus_value, params.rme_minus_shift) )
f.write(" %12.6f%7.3f\n" % (params.rme_plus_value, params.rme_plus_shift) )
f.write(" %4u\n" % (1) )
f.write(" %4u %12.6f\n" % (1, 1.0) )
def run(self, params, cluster, scan, output_file):
"""
run the MSC program with the given parameters and cluster.
@param params: a project.Params() object with all necessary values except cluster and output files set.
@param cluster: a cluster.Cluster(format=FMT_MSC) object with all atom positions set.
@param scan: a project.Scan() object with all relevant parameters set.
in particular, a scan file is required.
@param output_file: base name for all intermediate and output files
@return: result_file, files_cats
the scan file must be in ETP(IS) format:
* column 0: kinetic energy in eV
* column 1: polar angle in degrees
* column 2: azimuthal angle in degrees
* further columns are ignored
"""
# generate file names
base_filename = output_file
clu_filename = base_filename + ".clu"
out_filename = base_filename + ".list"
par_filename = base_filename + ".par"
dat_filename = base_filename + ".plt1"
etpi_filename = base_filename + ".etpi"
# fix MSC particularities
# singularity at theta == polar_incidence_angle
if params.polar_incidence_angle == 60.0:
params.polar_incidence_angle += 0.1
# save parameter files
cluster.save_to_file(clu_filename)
self.write_input_file(params, par_filename)
if logger.isEnabledFor(logging.INFO):
options = "11"
else:
options = "00"
revision = ""
# run MSC
msc.mscmain(par_filename, clu_filename, scan.filename, base_filename, revision, options)
# load results
result_etpi = md.load_plt(dat_filename)
md.save_data(etpi_filename, result_etpi)
files = {clu_filename: 'input', par_filename: 'input', dat_filename: 'output', base_filename: 'log',
out_filename: 'log', etpi_filename: 'energy'}
return etpi_filename, files

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__author__ = 'muntwiler_m'

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SHELL=/bin/sh
# makefile for MUFPOT program and module
#
# the MUFPOT source code is not included in the public distribution.
# please obtain the MUFPOT code from the original author,
# and copy it to this directory before compilation.
#
# see the top-level makefile for additional information.
.SUFFIXES:
.SUFFIXES: .c .cpp .cxx .exe .f .h .i .o .py .pyf .so
.PHONY: all clean edac msc mufpot
FC=gfortran
FCCOPTS=
F2PY=f2py
F2PYOPTS=
CC=gcc
CCOPTS=
SWIG=swig
SWIGOPTS=
PYTHON=python
PYTHONOPTS=
all: mufpot
mufpot: mufpot.exe mufpot.so
mufpot.exe: mufpot.f
$(FC) $(FCOPTS) -o mufpot.exe mufpot.f
mufpot.pyf: | mufpot.f
$(F2PY) -h mufpot.pyf -m mufpot mufpot.f only: mufpot
mufpot.so: mufpot.f mufpot.pyf
$(F2PY) -c $(F2PYOPTS) mufpot.pyf mufpot.f -m mufpot
revision.f: msc.f
echo " character*50 coderev" > revision.f
echo " parameter(coderev=" >> revision.f
git log --pretty=format:" ='Code revision %h, %ad')" --date=iso -1 $< >> $@ || echo " ='Code revision unknown, "`date +"%F %T %z"`"')" >> $@
clean:
rm -f *.so *.o *.exe
rm -f revision.f

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#!/usr/bin/env python
"""
@package pmsco.pmsco
PEARL Multiple-Scattering Calculation and Structural Optimization
this is the main entry point and top-level interface of the PMSCO package.
all calculations (any mode, any project) start by calling the main_pmsco() function of this module.
the module also provides a command line parser.
command line usage: call with -h option to see the list of arguments.
python usage: call main_pmsco() with suitable arguments.
for parallel execution, prefix the command line with mpi_exec -np NN, where NN is the number of processes to use.
note that in parallel mode, one process takes the role of the coordinator (master).
the master does not run calculations and is idle most of the time.
to benefit from parallel execution on a work station, NN should be the number of processors plus one.
on a cluster, the number of processes is chosen according to the available resources.
all calculations can also be run in a single process.
PMSCO serializes the calculations automatically.
the code of the main module is independent of a particular calculation project.
all project-specific code must be in a separate python module.
the project module must implement a class derived from pmsco.project.Project,
and a global function create_project which returns a new instance of the derived project class.
refer to the projects folder for examples.
@pre
* python 2.7, including python-pip
* numpy
* nose from Debian python-nose
* statsmodels from Debian python-statsmodels, or PyPI (https://pypi.python.org/pypi/statsmodels)
* periodictable from PyPI (https://pypi.python.org/pypi/periodictable)
* mpi4py from PyPI (the Debian package may have a bug causing the program to crash)
* OpenMPI, including libopenmpi-dev
* SWIG from Debian swig
to install a PyPI package, e.g. periodictable, do
@code{.sh}
pip install --user periodictable
@endcode
@author Matthias Muntwiler, matthias.muntwiler@psi.ch
@copyright (c) 2015 by Paul Scherrer Institut @n
Licensed under the Apache License, Version 2.0 (the "License"); @n
you may not use this file except in compliance with the License.
You may obtain a copy of the License at
http://www.apache.org/licenses/LICENSE-2.0
"""
import os.path
import sys
import datetime
import argparse
import logging
import cluster
import dispatch
import handlers
import files
import calculator
import swarm
import grid
# import gradient
from mpi4py import MPI
# the module-level logger
logger = logging.getLogger(__name__)
def setup_logging(enable=False, filename="pmsco.log", level="WARNING"):
"""
configure the root logger. direct the logs either to a file or the null handler.
this function must be called before the first logging command
whether a log output is requested or not.
to disable logging, call this function with enable=False (default).
modules should create their own loggers, by calling
@code logger = logging.getLogger(__name__) @endcode
at the top of the module code.
that logger is then used by calls like
@code logger.debug(message) @endcode.
@param enable: (bool) True=enable logging to the specified file,
False=do not generate a log (null handler).
@param filename: (string) path and name of the log file.
if this process is part of an MPI communicator,
the function inserts a dot and the MPI rank of this process before the extension.
@param level: (string) name of the log level.
must be the name of one of "DEBUG", "INFO", "WARNING", "ERROR", "CRITICAL".
if empty or invalid, the function raises a ValueError.
@return None
"""
numeric_level = getattr(logging, level.upper(), None)
if not isinstance(numeric_level, int):
raise ValueError('Invalid log level: %s' % level)
logger = logging.getLogger("")
logger.setLevel(numeric_level)
logformat = '%(asctime)s (%(name)s) %(levelname)s: %(message)s'
formatter = logging.Formatter(logformat)
if enable:
mpi_comm = MPI.COMM_WORLD
mpi_size = mpi_comm.Get_size()
if mpi_size > 1:
mpi_rank = mpi_comm.Get_rank()
root, ext = os.path.splitext(filename)
filename = root + "." + str(mpi_rank) + ext
handler = logging.FileHandler(filename, mode="w", delay=True)
handler.setLevel(numeric_level)
handler.setFormatter(formatter)
else:
handler = logging.NullHandler()
logger.addHandler(handler)
def set_common_args(project, args):
"""
set common project arguments from parsed command line.
this function translates and distributes the common arguments from the command line parser
to the respective destinations.
as of this writing, there are two destinations: the global logger and the project instance.
note that run_project() is called with the project instance as the only argument.
all project-related arguments from the command line must therefore be copied to the project object.
@param args: a namespace object containing the necessary parameters.
this can be an instance of Args, or the return value of parse_cli(),
or any object which has the same attributes as the Args class.
@return: None
"""
log_file = "pmsco.log"
if args.data_dir:
project.data_dir = args.data_dir
if args.output_file:
project.set_output(args.output_file)
log_file = args.output_file + ".log"
if args.log_file:
log_file = args.log_file
setup_logging(enable=args.log_enable, filename=log_file, level=args.log_level)
logger.debug("creating project")
mode = args.mode.lower()
if mode in {'single', 'grid', 'swarm'}:
project.mode = mode
else:
logger.error("invalid optimization mode '%s'.", mode)
if args.pop_size:
project.pop_size = args.pop_size
code = args.code.lower()
if code in {'edac', 'msc', 'test'}:
project.code = code
else:
logger.error("invalid code argument")
if args.time_limit:
project.set_timedelta_limit(datetime.timedelta(hours=args.time_limit))
if args.keep_files:
if "all" in args.keep_files:
cats = set([])
else:
cats = files.FILE_CATEGORIES - set(args.keep_files)
cats -= {'report'}
if mode == 'single':
cats -= {'model'}
project.files.categories_to_delete = cats
def log_project_args(project):
"""
send some common project arguments to the log.
@param project: project instance (sub-class of pmsco.project.Project).
@return: None
"""
try:
logger.info("scattering code: {0}".format(project.code))
logger.info("optimization mode: {0}".format(project.mode))
logger.info("minimum swarm size: {0}".format(project.pop_size))
logger.info("data directory: {0}".format(project.data_dir))
logger.info("output file: {0}".format(project.output_file))
_files_to_keep = files.FILE_CATEGORIES - project.files.categories_to_delete
logger.info("intermediate files to keep: {0}".format(", ".join(_files_to_keep)))
except AttributeError:
logger.warning("AttributeError in log_project_args")
def run_project(project):
"""
run a calculation project.
@param project:
@return:
"""
log_project_args(project)
optimizer_class = None
if project.mode == 'single':
optimizer_class = handlers.SingleModelHandler
elif project.mode == 'grid':
optimizer_class = grid.GridSearchHandler
elif project.mode == 'swarm':
optimizer_class = swarm.ParticleSwarmHandler
elif project.mode == 'gradient':
logger.error("gradient search not implemented")
# TODO: implement gradient search
# optimizer_class = gradient.GradientSearchHandler
else:
logger.error("invalid optimization mode '%s'.", project.mode)
project.handler_classes['model'] = optimizer_class
project.handler_classes['region'] = handlers.choose_region_handler_class(project)
calculator_class = None
if project.code == 'edac':
logger.debug("importing EDAC interface")
import edac_calculator
project.cluster_format = cluster.FMT_EDAC
calculator_class = edac_calculator.EdacCalculator
elif project.code == 'msc':
logger.debug("importing MSC interface")
import msc_calculator
project.cluster_format = cluster.FMT_MSC
calculator_class = msc_calculator.MscCalculator
elif project.code == 'test':
logger.debug("importing TEST interface")
project.cluster_format = cluster.FMT_EDAC
calculator_class = calculator.TestCalculator
else:
logger.error("invalid code argument")
project.calculator_class = calculator_class
if project and optimizer_class and calculator_class:
logger.info("starting calculations")
try:
dispatch.run_calculations(project)
except (SystemExit, KeyboardInterrupt):
raise
except Exception as __:
logger.exception("unhandled exception during calculations.")
raise
else:
logger.info("calculations complete")
else:
logger.error("undefined project, optimizer, or calculator.")
class Args(object):
"""
arguments of the main function.
this class can be used to set up an arguments object for the main
function as an alternative to the __main__ function which parses
command line arguments.
the constructor initializes the attributes with the same default
values as the command line parser.
"""
def __init__(self, mode="single", code="edac", output_file=""):
"""
constructor.
the parameters are the same as for the command line interface.
project and mode are mandatory.
other parameters may be required depending on the project
and/or the calculation mode.
"""
self.mode = mode
self.pop_size = 0
self.code = code
self.data_dir = os.getcwd()
self.output_file = output_file
self.time_limit = 24.0
self.keep_files = []
self.log_level = "WARNING"
self.log_file = ""
self.log_enable = True
def get_cli_parser(default_args=None):
if not default_args:
default_args = Args()
KEEP_FILES_CHOICES = files.FILE_CATEGORIES | {'all'}
parser = argparse.ArgumentParser(
description="""
multiple-scattering calculations and optimization
you must call pmsco.py from a project file which defines the calculation project.
the project file must be a regular Python module and define:
1) a project class derived from pmsco.project.Project.
the class implements/overrides all necessary methods of the calculation project,
in particular create_domain, create_cluster, and create_params.
2) a global function named create_project.
the function accepts a namespace object from the argument parser.
it may evaluate extra, project-specific arguments.
it does not need to evaluate the common parameters described below.
the function must return an instance of the project class described above.
3) main code that parses the command line and calls pmsco.pmsco.main_pmsco().
(see the projects folder for examples).
""")
# the required argument list may depend on the calculation mode.
# for simplicity, the parser does not check these requirements.
# all parameters are optional and accepted regardless of mode.
# errors may occur if implicit requirements are not met.
parser.add_argument('-m', '--mode', default='single',
choices=['single', 'grid', 'swarm', 'gradient'],
help='calculation mode')
parser.add_argument('--pop-size', type=int, default=0,
help='population size (number of particles) in swarm optimization mode. ' +
'default is the greater of 4 or two times the number of calculation processes.')
parser.add_argument('-c', '--code', choices=['msc', 'edac', 'test'], default="edac",
help='scattering code (default: edac)')
parser.add_argument('-d', '--data-dir', default=os.getcwd(),
help='directory path for experimental data files (if required by project). ' +
'default: working directory')
parser.add_argument('-o', '--output-file',
help='base path for intermediate and output files.' +
'default: pmsco_data')
parser.add_argument('-k', '--keep-files', nargs='*', default=files.FILE_CATEGORIES_TO_KEEP,
choices=KEEP_FILES_CHOICES,
help='output file categories to keep after the calculation. '
'by default, cluster and model (simulated data) '
'of a limited number of best models are kept.')
parser.add_argument('-t', '--time-limit', type=float, default=24.0,
help='wall time limit in hours. the optimizers try to finish before the limit. default: 24.')
parser.add_argument('--log-file', default=default_args.log_file,
help='name of the main log file. ' +
'under MPI, the rank of the process is inserted before the extension. ' +
'defaults: output file + log, or pmsco.log.')
parser.add_argument('--log-level', default=default_args.log_level,
help='minimum level of log messages. DEBUG, INFO, WARNING, ERROR, CRITICAL. default: WARNING.')
feature_parser = parser.add_mutually_exclusive_group(required=False)
feature_parser.add_argument('--log-enable', dest='log_enable', action="store_true",
help="enable logging. by default, logging is on.")
feature_parser.add_argument('--log-disable', dest='log_enable', action='store_false',
help="disable logging. by default, logging is on.")
parser.set_defaults(log_enable=default_args.log_enable)
return parser
def parse_cli():
"""
parse the command line interface
@return: Namespace object created by the argument parser.
"""
default_args = Args()
parser = get_cli_parser(default_args)
args, unknown_args = parser.parse_known_args()
return args, unknown_args
if __name__ == '__main__':
main_parser = get_cli_parser()
main_parser.print_help()
sys.exit(0)

995
pmsco/project.py Normal file
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@ -0,0 +1,995 @@
"""
@package pmsco.project
project-independent classes which store and handle model parameters.
the most important class defined here is Project.
each calculation project needs to derive its own project class from it.
the Domain and Params classes are typically used unchanged.
@note nomenclature: the term @e parameters has several meanings in the code and documentation.
the following distinctive terms are used in updated documentation sections.
ambiguous terms may still be present in older code sections.
@arg <em>calculation parameters</em> set of specific parameters passed as input to the calculation programs.
the amount and meaning of these parameters depend on the calculation code used.
typically, many of these parameters remain fixed, or change very rarely in the course of the study.
@arg <em>model parameters</em> concise set of independent physical parameters
that define the system in one calculation instance.
these parameters are varied systematically by the optimization process.
they are mapped to calculation parameters and a cluster by code derived from the Project class.
@author Matthias Muntwiler, matthias.muntwiler@psi.ch
@copyright (c) 2015 by Paul Scherrer Institut @n
Licensed under the Apache License, Version 2.0 (the "License"); @n
you may not use this file except in compliance with the License.
You may obtain a copy of the License at
http://www.apache.org/licenses/LICENSE-2.0
"""
from __future__ import division
import copy
import datetime
import logging
import numpy as np
import collections
import data as md
import cluster as mc
import files
import handlers
logger = logging.getLogger(__name__)
ParamDomain = collections.namedtuple('ParamDomain', ['start', 'min', 'max', 'step'])
class Domain(object):
"""
Domain of model parameters.
Each member contains a dictionary of model parameter names and their values.
Parameter names can be defined almost freely by the project,
except that they should contain only alphanumeric and underscore characters.
furthermore, names starting with an underscore are reserved for the optimizers.
"""
## @var start (dict)
# dictionary of start values for each model parameter.
#
# the start value can be the initial guess for an optimization run,
# or the actual value for a single calculation.
#
# there must be one item for each model parameter,
# where the key is the name of the parameter, and the value its physical value.
## @var min (dict)
# dictionary of minimum values for each model parameter.
#
# the minimum defines the lower bound of the allowed interval for a model parameter.
#
# there must be one item for each model parameter,
# where the key is the name of the parameter, and the value its physical value.
## @var max (dict)
# dictionary of maximum values for each model parameter.
#
# the maximum defines the upper bound of the allowed interval for a model parameter.
#
# there must be one item for each model parameter,
# where the key is the name of the parameter, and the value its physical value.
## @var step (dict)
# dictionary of step sizes for each model parameter.
#
# depending on the optimization mode, the step is a guess of how fast values should vary,
# e.g. step size, gradient, velocity, ...
#
# there must be one item for each model parameter,
# where the key is the name of the parameter, and the value its physical value.
def __init__(self):
"""
initialize the domain object with empty dictionaries.
"""
self.start = {}
self.min = {}
self.max = {}
self.step = {}
def add_param(self, name, start, min, max, step):
"""
set the domain of one parameter with all necessary values at once.
the exact meaning of the arguments depends on the calculation mode.
@param name (string) name of the parameter (alphanumeric and underscore characters only).
it is recommended to use short but distinctive names.
@param start (float) start value.
@param min (float) lower bound of the parameter interval.
@param max (float) upper bound of the parameter interval.
@param step (float) step size.
"""
self.start[name] = start
self.min[name] = min
self.max[name] = max
self.step[name] = step
def get_param(self, name):
"""
get all values of a model parameter in a tuple.
@param name (string) name of the parameter.
@return named tuple ParamDomain(start, min, max, step) of the parameter.
@raise IndexError if the parameter is not defined.
"""
return ParamDomain(self.start[name], self.min[name], self.max[name], self.step[name])
class Params(object):
"""
calculation parameters for a single scattering calculation job.
this class holds all the calculation parameters that are passed via input file to the calculation program.
the class can hold parameters for both the MSC and EDAC codes.
some parameters are used by both codes, others are used just by one of them.
newer features such as multiple emitters, multiple symmetries, and others are supported in EDAC mode only.
MSC mode is currently not maintained.
objects of this class are created by the implementation of the create_params() method
of the actual project class.
"""
def __init__(self):
self.title = "MSC default parameters"
self.comment = "from msc_project.Params()"
self.cluster_file = ""
self.output_file = ""
self.scan_file = ""
# EDAC convention: 1s, 2p, 2p1/2, etc.
self.initial_state = "1s"
# MSC convention: H, V, L, R, U
self.polarization = "H"
self.angular_broadening = 0.0
self.z_surface = 0.0
self.inner_potential = 10.0
# the energy scale of EDAC is referenced to the vacuum level
# but data files are referenced to the Fermi level
# the msc_edac module adds the work function to the kinetic energy before it calls EDAC
self.work_function = 0.0
self.symmetry_range = 360.0
self.polar_incidence_angle = 60.0
self.azimuthal_incidence_angle = 0.0
self.experiment_temperature = 300.0
self.debye_temperature = 400.0
self.debye_wavevector = 1.0
# used by MSC only
self.spherical_order = 2
self.scattering_level = 5
self.fcut = 15.0
self.cut = 15.0
self.lattice_constant = 1.0
self.atom_types = 0
self.atomic_number = [1, 2, 3, 4]
self.phase_file = ["1.pha", "2.pha", "3.pha", "4.pha"]
self.msq_displacement = [0.1, 0.1, 0.1, 0.1]
self.planewave_attenuation = 1.0
self.vibration_model = "N"
self.substrate_atomic_mass = 1.0
self.rme_minus_value = 0.5
self.rme_minus_shift = 0.0
self.rme_plus_value = 0.5
self.rme_plus_shift = 0.0
# used by EDAC only
self.emitters = [(0.0, 0.0, 0.0, 0)]
self.lmax = 15
self.dmax = 5.0
self.orders = [20]
class Scan(object):
"""
class to describe the scanning scheme or store the experimental data set.
"""
## @var filename (string)
# file name from which a scan was loaded
## @var raw_data (numpy.ndarray)
# original scan data (ETPAIS array)
## @var dtype (dict)
# data type of self.raw_data.
#
# one of the data.DTYPE_Xxxx constants.
## @var modulation (numpy.ndarray)
# modulation function calculated from original scan (ETPAIS array)
## @var mode (list of characters)
# list of ETPAI column names which are scanned in self.raw_data.
#
# example: ['t','p']
## @var emitter (string)
# chemical symbol of emitter atom
#
# example: 'Cu'
## @var initial_state (string)
# nl term of initial state
#
# in the form expected by EDAC, for example: '1s'
## @var energies (numpy.ndarray)
# kinetic energy referenced to Fermi level.
#
# one-dimensional array.
## @var thetas (numpy.ndarray)
# polar angle referenced to normal emission
#
# one-dimensional array.
#
# note: in the case of a hemispherical scan, the values in this array will not be unique.
## @var phis (numpy.ndarray)
# azimuthal angle referenced to arbitrary origin
#
# one-dimensional array.
#
# note: in the case of a hemispherical scan, the values in this array will not be unique, and not monotonic.
## @var alphas (numpy.ndarray)
# polar angle referenced to normal emission
#
# one-dimensional array.
def __init__(self):
self.filename = ""
self.raw_data = None
self.dtype = None
self.modulation = None
self.mode = []
self.emitter = ""
self.initial_state = "1s"
self.energies = np.zeros((0))
self.thetas = np.zeros((0))
self.phis = np.zeros((0))
self.alphas = np.zeros((0))
def copy(self):
"""
create a copy of the scan.
@return: new independent scan object with the same attributes as the original one.
"""
return copy.deepcopy(self)
def set_scan(self, filename, emitter, initial_state):
"""
set file name of reference experiment and load it.
the extension must be one of msc_data.DATATYPES (case insensitive)
corresponding to the meaning of the columns in the file.
this method does not calculate the modulation function.
@attention EDAC can only calculate equidistant, rectangular scans.
this version introduces holo scans as an experimental feature.
for all other scan types, the scan file must exactly conform with a rectangular scan.
the following scans are currently supported:
* intensity vs energy at fixed theta, phi
* intensity vs analyser angle vs energy at normal emission (theta = 0, constant phi)
* intensity vs theta, phi, or alpha
* holo scan (theta,phi)
@param filename: (string) file name of the experimental data, possibly including a path.
@param emitter: (string) chemical symbol of the photo-emitting atom, e.g. "Cu".
@param initial_state: (string) nl term of the initial state of the atom, e.g. "2p".
"""
self.filename = filename
self.emitter = emitter
self.initial_state = initial_state
if self.filename:
self.raw_data = md.load_data(self.filename)
self.dtype = self.raw_data.dtype
self.mode, positions = md.detect_scan_mode(self.raw_data)
if 'e' in self.mode:
self.energies = positions['e']
else:
try:
self.energies = np.asarray((self.raw_data['e'][0], ))
except ValueError:
logger.error("missing energy in scan file %s", self.filename)
raise
if 't' in self.mode:
self.thetas = positions['t']
else:
try:
self.thetas = np.asarray((self.raw_data['t'][0], ))
except ValueError:
logger.info("missing theta in scan file %s, defaulting to 0.0", self.filename)
self.thetas = np.zeros((1))
if 'p' in self.mode:
self.phis = positions['p']
else:
try:
self.phis = np.asarray((self.raw_data['p'][0], ))
except ValueError:
logger.info("missing phi in scan file %s, defaulting to 0.0", self.filename)
self.phis = np.zeros((1))
if 'a' in self.mode:
self.alphas = positions['a']
else:
try:
self.alphas = np.asarray((self.raw_data['a'][0], ))
except ValueError:
logger.info("missing alpha in scan file %s, defaulting to 0.0", self.filename)
self.alphas = np.zeros((1))
class ClusterGenerator(object):
"""
cluster generator class.
this class bundles the cluster methods in one place
so that it's easier to exchange them for different kinds of clusters.
the project must override at least the create_cluster method.
if emitters should be run in parallel tasks, the count_emitters method must be implemented as well.
"""
def __init__(self, project):
"""
initialize the cluster generator.
@param project: reference to the project object.
cluster generators may need to look up project parameters.
"""
self.project = project
def count_emitters(self, model, index):
"""
return the number of emitter configurations for a particular model.
the number of emitter configurations may depend on the model parameters, scan index and symmetry index.
by default, the method returns 1, which means that there is only one emitter configuration.
emitter configurations are mainly a way to distribute the calculations to multiple processes
based on emitters since the resulting diffraction patterns add up incoherently.
for this to work, the create_cluster() method must pay attention to the emitter index
and generate either a full cluster with all emitters (single process)
or a cluster with only a subset of the emitters according to the emitter index (multiple processes).
whether all emitters are calculated in one or multiple processes is decided at run-time
based on the available resources.
note that this function returns the number of _configurations_ not _atoms_.
an emitter configuration (declared in a Cluster) may include more than one atom.
it is up to the project, what is included in a particular configuration.
to enable multiple emitter configurations, the derived project class must override this method
and return a number greater than 1.
@note in some cases it may be most efficient to call create_cluster and
return Cluster.get_emitter_count() of the generated cluster.
this is possible because the method is called with emitter index -1.
model and index can be passed unchanged to create_cluster.
@param model (dictionary) model parameters to be used in the calculation.
@param index (named tuple CalcID) calculation index.
the method should consider only the following attributes:
@arg @c scan scan index (index into Project.scans)
@arg @c sym symmetry index (index into Project.symmetries)
@arg @c emit emitter index is -1 if called by the emitter handler.
@return number of emitter configurations.
this implementation returns the default value of 1.
"""
return 1
def create_cluster(self, model, index):
"""
create a Cluster object given the model parameters and calculation index.
the generated cluster will typically depend on the model parameters.
depending on the project, it may also depend on the scan index, symmetry index and emitter index.
the scan index can be used to generate a different cluster for different scan geometry,
e.g., if some atoms can be excluded due to a longer mean free path.
if this is not the case for the specific project, the scan index can be ignored.
the symmetry index may select a particular domain that has a different atomic arrangement.
in this case, depending on the value of index.sym, the function must generate a cluster corresponding
to the particular domain/symmetry.
the method can ignore the symmetry index if the project defines only one symmetry,
or if the symmetry does not correspond to a different atomic structure.
the emitter index selects a particular emitter configuration.
depending on the value of the emitter index, the method must react differently:
1. if the value lower or equal to zero, return the full cluster and mark all inequivalent emitter atoms.
emitters which are reproduced by a symmetry expansion in combine_emitters() should not be marked.
the full diffraction scan will be calculated in one calculation.
2. if the value is greater than zero, generate the cluster with the emitter configuration
selected by the emitter index.
the index is in the range between 1 and the return value of count_emitters().
the results of the individual emitter calculations are summed up in combine_emitters().
the code should ideally be written such that either case yields the same diffraction result.
if count_emitters() always returns 1 (default), the second case does not have to be implemented,
and the method can ignore the emitter index.
the method must ignore the model and energy index.
@param model (dictionary) model parameters to be used in the calculation.
@param index (named tuple CalcID) calculation index.
the method should consider only the following attributes:
@arg @c scan scan index (index into Project.scans)
@arg @c sym symmetry index (index into Project.symmetries)
@arg @c emit emitter index.
if lower or equal to zero, generate the full cluster and mark all emitters.
if greater than zero, the value is a 1-based index of the emitter configuration.
"""
return None
class LegacyClusterGenerator(ClusterGenerator):
"""
cluster generator class for projects that don't declare a generator.
in previous versions, the create_cluster and count_emitters methods were implemented by the project class.
this class redirects generator calls to the project methods
providing compatibility to older project code.
"""
def __init__(self, project):
super(LegacyClusterGenerator, self).__init__(project)
def count_emitters(self, model, index):
"""
redirect the call to the corresponding project method if implemented.
"""
try:
return self.project.count_emitters(model, index)
except AttributeError:
return 1
def create_cluster(self, model, index):
"""
redirect the call to the corresponding project method.
"""
return self.project.create_cluster(model, index)
# noinspection PyMethodMayBeStatic
class Project(object):
"""
base class of a calculation project.
a 'calculation project' is a coded set of prescriptions
on how to get from a set of model parameters to simulated data
which correspond to provided experimental data.
the results include a measure of the quality of the simulated data compared to experimental data.
each calculation project must derive from this class.
it must implement the create_domain(), create_cluster(), and create_params() methods.
the other methods and attributes of this class
are for passing command line parameters to the calculation modules.
the attributes should be populated in the constructor of the derived class,
or (recommended) in the create_project() function of the module.
it is essential that the attributes are set correctly before calculation.
"""
## @var features (dictionary)
#
# calculation features and versions supported by the project.
#
# the dictionary contains key-value pairs where the key is the name of the feature and value is a version number.
# this field conditionally enables new software features that may break backward compatibility.
# derived projects should fill this field with the supported version
# upon creation (in their __init__ method or create_project() factory).
# version 0 (default) means that the feature is disabled.
#
# the following features can be enabled (list may be incomplete):
# as of this version, no optional features are defined.
#
# @note rather than introducing new features and, particularly, new versions that rely on this mechanism,
# developers of generic code should check whether backward compatibility could be achieved in a simpler way,
# e.g. by implementing addition methods whose default behaviour is the same as of the previous version.
# in some cases it may be better to refactor all current project code.
#
## @var scans (list of Scan objects)
# list of experimental or scan files for which calculations are to be run.
#
# the list must be populated by calling the add_scan() method.
# this should be done in the create_project() function, or through the command line arguments.
#
# the modulation function is calculated internally.
# if your scan files contain the modulation function (as opposed to intensity),
# you must add the files in the create_project() function.
# the command line does not support loading modulation functions.
#
# @c scans must be considered read-only. use project methods to change it.
## @var symmetries (list of arbitrary objects)
# list of symmetries for which calculations are to be run.
#
# it is up to the derived class what kind of objects are stored in the list.
# the recommended kind of objects are dictionaries which hold parameter values,
# similar to the model dictionaries.
#
# the list must be populated by calling the add_symmetry() method.
## @var cluster_generator (ClusterGenerator object)
# provides the cluster generator methods.
#
# a project must provide a cluster generator object that is derived from ClusterGenerator.
# at least the ClusterGenerator.create_cluster method must be implemented.
# if emitters should be run in parallel, the ClusterGenerator.count_emitters must be implemented as well.
#
# the initial value is a LegacyClusterGenerator object
# which routes cluster calls back to the project for compatibility with older project code.
## @var pop_size (int)
# population size (number of particles) in the particle swarm optimization.
#
# by default, the ParticleSwarmHandler chooses the population size depending on the number of parallel processes.
# you may want to override the default value in cases where the automatic choice is not appropriate, e.g.:
# - the calculation of a model takes a long time compared to the available computing time.
# - the calculation of a model spawns many sub-tasks due to complex symmetry.
# - you want to increase the number of generations compared to the number of particles.
#
# the default value is 0.
#
# the value can be set by the command line.
## @var history_file (string)
# name of a file containing the results from previous optimization runs.
# this can be used to resume a swarm optimization where it was interrupted before.
#
# the history file is a space-delimited, multi-column, text file.
# output files of a previous optimization run can be used as is.
# there must be one column for each model parameter, and one column of R factors.
# the first row must contain the names of the model parameters.
# the name of th R factor column must be '_rfac'.
# additional columns may be included and are ignored.
#
# by default, no history is loaded.
## @var recalc_history (bool)
# select whether the R-factors of the historic models are calculated again.
#
# this is useful if the historic data was calculated for a different cluster, different set of parameters,
# or different experimental data, and if the R-factors of the new optimization may be systematically greater.
# set this argument to False only if the calculation is a continuation of a previous one
# without any changes to the code.
## @var data_dir
# directory path to experimental data.
#
# the project should load experimental data (scan files) from this path.
# this attribute receives the --data-dir argument from the command line
# if the project parses the common arguments (pmsco.set_common_args).
#
# it is up to the project to define where to load scan files from.
# if the location of the files may depend on the machine or user account,
# the user may want to specify the data path on the command line.
## @var output_file (string)
# file name root for data files produced during the calculation, including intermediate files.
#
## @var timedelta_limit (datetime.timedelta)
# wall time after which no new calculations should be started.
#
# the actual wall time may be longer by the remaining time of running calculations.
# running calculations will not be aborted.
## @var _combined_scan
# combined raw data from scans.
# updated by add_scan().
## @var _combined_modf
# combined modulation function from scans.
# updated by add_scan().
## @var files
# list of all generated data files with metadata.
# the list is used by model handlers to decide which files can be deleted at run time to save disk space.
#
# files.categories_to_delete determines which files can be deleted.
def __init__(self):
self.mode = "single"
self.code = "edac"
self.features = {}
self.cluster_format = mc.FMT_EDAC
self.cluster_generator = LegacyClusterGenerator(self)
self.scans = []
self.symmetries = []
self.pop_size = 0
self.history_file = ""
self.recalc_history = True
self.data_dir = ""
self.output_file = "pmsco_data"
self.timedelta_limit = datetime.timedelta(days=1)
self._combined_scan = None
self._combined_modf = None
self.files = files.FileTracker()
self.handler_classes = {}
self.handler_classes['model'] = handlers.SingleModelHandler
self.handler_classes['scan'] = handlers.ScanHandler
self.handler_classes['symmetry'] = handlers.SymmetryHandler
self.handler_classes['emitter'] = handlers.EmitterHandler
self.handler_classes['region'] = handlers.SingleRegionHandler
self.calculator_class = None
def create_domain(self):
"""
create a msc_project.Domain object which defines the allowed range for model parameters.
this method must be implemented by the actual project class.
the Domain object must declare all model parameters used in the project.
@return Domain object
"""
return None
def create_params(self, model, index):
"""
create a Params object given the model parameters and calculation index.
@param model (dictionary) model parameters to be used in the calculation.
@param index (named tuple CalcID) calculation index.
the method should consider only the following attributes:
@arg @c scan scan index (index into Project.scans)
@arg @c sym symmetry index (index into Project.symmetries)
"""
return None
def clear_scans(self):
"""
clear scans.
delete all scans in self.scans and empty the list.
@return: None
"""
self.scans = []
self._combined_scan = None
self._combined_modf = None
def add_scan(self, filename, emitter, initial_state, is_modf=False, modf_model=None):
"""
add the file name of reference experiment and load it.
the extension must be one of msc_data.DATATYPES (case insensitive)
corresponding to the meaning of the columns in the file.
caution: EDAC can only calculate equidistant, rectangular scans.
the following scans are currently supported:
* intensity vs energy at fixed theta, phi
* intensity vs analyser angle vs energy at normal emission (theta = 0, constant phi)
* intensity vs theta, phi, or alpha
* intensity vs theta and phi (hemisphere or hologram scan)
the method calculates the modulation function if @c is_modf is @c False.
it also updates @c _combined_scan and @c _combined_modf which may be used as R-factor comparison targets.
@param filename: (string) file name of the experimental data, possibly including a path.
@param emitter: (string) chemical symbol of the photo-emitting atom, e.g. "Cu".
@param initial_state: (string) nl term of the initial state of the atom, e.g. "2p".
@param is_modf: (bool) declares whether the file contains the modulation function (True),
or intensity (False, default). In the latter case, the modulation function is calculated internally.
@param modf_model: (dict) model parameters to be passed to the modulation function.
@return (Scan) the new scan object (which is also a member of self.scans).
@todo the accepted scanning schemes should be generalized.
"""
scan = Scan()
scan.set_scan(filename, emitter, initial_state)
self.scans.append(scan)
if modf_model is None:
modf_model = {}
if scan.raw_data is not None:
if is_modf:
scan.modulation = scan.raw_data
else:
try:
scan.modulation = self.calc_modulation(scan.raw_data, modf_model)
except ValueError:
logger.error("error calculating the modulation function of experimental data.")
scan.modulation = None
else:
scan.modulation = None
if scan.raw_data is not None:
if self._combined_scan is not None:
dtype = md.common_dtype((self._combined_scan, scan.raw_data))
self._combined_scan = np.hstack((self._combined_scan, md.restructure_data(scan.raw_data, dtype)))
else:
self._combined_scan = scan.raw_data.copy()
else:
self._combined_scan = None
if scan.modulation is not None:
if self._combined_modf is not None:
dtype = md.common_dtype((self._combined_modf, scan.modulation))
self._combined_modf = np.hstack((self._combined_modf, md.restructure_data(scan.modulation, dtype)))
else:
self._combined_modf = scan.modulation.copy()
else:
self._combined_modf = None
return scan
def clear_symmetries(self):
"""
clear symmetries.
delete all symmetries in self.symmetries and empty the list.
@return: None
"""
self.symmetries = []
def add_symmetry(self, symmetry):
"""
add a symmetry to the list of symmetries.
this class declares the list of symmetries.
it does not define what should be in the list of symmetries.
however, there must be an entry for each symmetry to be calculated.
if the list is empty, no calculation will be executed.
@attention initially, the symmetries list is empty.
your project needs to add at least one symmetry.
otherwise, no calculation will be executed.
@param symmetry: it is up to the derived project class to specify and interpret the data stored here.
it is recommended to store a dictionary with symmetry parameters similar to the model parameters.
@return: None
"""
self.symmetries.append(symmetry)
def set_output(self, filename):
"""
set base name of output file
"""
self.output_file = filename
def set_timedelta_limit(self, timedelta):
"""
set the walltime limit
timedelta (datetime.timedelta)
"""
self.timedelta_limit = timedelta
def combine_symmetries(self, parent_task, child_tasks):
"""
combine results of different symmetry into one result. calculate the modulation function.
the symmetry results are read from the file system using the indices defined by the child_tasks,
and the combined result is written to the file system with the index defined by parent_task.
by default, this method adds all symmetries with equal weight.
@param parent_task: (CalculationTask) parent task of the symmetry tasks.
the method must write the results to the files indicated
by the @c result_filename and @c modf_filename attributes.
@param child_tasks: (sequence of CalculationTask) tasks which identify each symmetry.
the method must read the source data from the files
indicated by the @c result_filename attributes.
the sequence is sorted by task ID, i.e., essentially, by symmetry index.
@return: None
@raise IndexError if child_tasks is empty
@raise KeyError if a filename is missing
@note the weights of the symmetries (in derived classes) can be part of the optimizable model parameters.
the model parameters are available as the @c model attribute of the calculation tasks.
"""
result_data = None
for task in child_tasks:
data = md.load_data(task.result_filename)
if result_data is not None:
result_data['i'] += data['i']
else:
result_data = data
md.save_data(parent_task.result_filename, result_data)
# todo : the handling of missing modulation functions may need some cleanup
if self.scans[parent_task.id.scan].modulation is not None:
result_modf = self.calc_modulation(result_data, parent_task.model)
md.save_data(parent_task.modf_filename, result_modf)
else:
parent_task.modf_filename = ""
def combine_emitters(self, parent_task, child_tasks):
"""
combine results of different emitters into one result. calculate the modulation function.
the emitter results are read from the file system using the indices defined by the child_tasks,
and the combined result is written to the file system with the index defined by parent_task.
by default, this method adds all emitters with equal weight.
sub-classes may override this method and implement expansion of equivalent emitters,
unequal weights, etc.
@param parent_task: (CalculationTask) parent task of the emitter tasks.
the method must write the results to the files indicated
by the @c result_filename and @c modf_filename attributes.
@param child_tasks: (sequence of CalculationTask) tasks which identify each emitter.
the method must read the source data from the files
indicated by the @c result_filename attributes.
the sequence is sorted by task ID, i.e., essentially, by the emitter index.
@return: None
@raise IndexError if child_tasks is empty
@raise KeyError if a filename is missing
@note the weights of the emitters (in derived classes) can be part of the optimizable model parameters.
the model parameters are available as the @c model attribute of the calculation tasks.
"""
result_data = None
for task in child_tasks:
data = md.load_data(task.result_filename)
if result_data is not None:
result_data['i'] += data['i']
else:
result_data = data
md.save_data(parent_task.result_filename, result_data)
# todo : the handling of missing modulation functions may need some cleanup
if self.scans[parent_task.id.scan].modulation is not None:
result_modf = self.calc_modulation(result_data, parent_task.model)
md.save_data(parent_task.modf_filename, result_modf)
else:
parent_task.modf_filename = ""
def combine_scans(self, parent_task, child_tasks):
"""
combine results of different scans into one result, for intensity and modulation.
the scan results are read from the file system using the indices defined by the child_tasks,
and the combined result is written to the file system with the index defined by parent_task.
the datasets of the scans are appended.
this is done for intensity and modulation data independently.
@param parent_task: (CalculationTask) parent task of the symmetry tasks.
the method must write the results to the files indicated
by the @c result_filename and @c modf_filename attributes.
@param child_tasks: (sequence of CalculationTask) tasks which identify each scan.
the method must read the source data from the files
indicated by the @c result_filename attributes.
the sequence is sorted by task ID, i.e., essentially, by scan index.
@return: None
@raise IndexError if child_tasks is empty.
@raise KeyError if a filename is missing.
"""
# intensity
try:
stack1 = [md.load_data(task.result_filename) for task in child_tasks]
except (KeyError, IOError):
parent_task.result_filename = ""
else:
dtype = md.common_dtype(stack1)
stack2 = [md.restructure_data(data, dtype) for data in stack1]
result_data = np.hstack(tuple(stack2))
md.save_data(parent_task.result_filename, result_data)
# modulation
try:
stack1 = [md.load_data(task.modf_filename) for task in child_tasks]
except (KeyError, IOError):
parent_task.modf_filename = ""
else:
dtype = md.common_dtype(stack1)
stack2 = [md.restructure_data(data, dtype) for data in stack1]
result_modf = np.hstack(tuple(stack2))
md.save_data(parent_task.modf_filename, result_modf)
# noinspection PyUnusedLocal
def calc_modulation(self, data, model):
"""
calculate the project-dependent modulation function.
the modulation function of I(x) is (I(x) - S(x)) / S(x)
where S(x) is a smooth copy of I(x).
by default, the modulation function is calculated by data.calc_modfunc_loess().
override this method in your project to use a different modulation function.
@param data structured numpy.ndarray in EI, ETPI, or ETPAI format.
can contain a one- or multi-dimensional scan.
the scan coordinates must be on a rectangular or hemisperical grid.
for maximum compatibility, the array should be sorted,
though for the default calc_modfunc_loess() function this is not required.
if data contains a hemispherical scan, the phi dimension is ignored,
i.e. the modulation function is calcualted on a phi-average.
@param model: (dict) model parameters of the calculation task.
can be used to pass parameters from the project.
this argument is a dictionary of the model parameters.
@return copy of the data array with the modulation function in the 'i' column.
"""
return md.calc_modfunc_loess(data)
def calc_rfactor(self, task):
"""
calculate the R-factor of a task.
the method calculates the R-factor over the combined scans.
the corresponding experimental data is taken from self._combined_modf.
this method is called by the model handler.
by default, the R-factor is calculated by data.rfactor() over the combined scans.
override this method in your project to use a different R-factor algorithm.
@param task: (CalculationTask) a model task.
@return (int) calculated R-factor.
"""
task_data = md.load_data(task.modf_filename)
result_r = md.rfactor(self._combined_modf, task_data)
return result_r
def cleanup(self):
"""
delete unwanted files at the end of a project.
@return: None
"""
self.files.delete_files()

909
pmsco/swarm.py Normal file
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@ -0,0 +1,909 @@
"""
@package pmsco.swarm
particle swarm optimization handler.
the module starts multiple MSC calculations and optimizes the model parameters
according to the particle swarm optimization algorithm.
Particle swarm optimization adapted from
D. A. Duncan et al., Surface Science 606, 278 (2012)
@author Matthias Muntwiler, matthias.muntwiler@psi.ch
@copyright (c) 2015 by Paul Scherrer Institut @n
Licensed under the Apache License, Version 2.0 (the "License"); @n
you may not use this file except in compliance with the License.
You may obtain a copy of the License at
http://www.apache.org/licenses/LICENSE-2.0
"""
from __future__ import division
import copy
import os
import datetime
import logging
import numpy as np
import handlers
from helpers import BraceMessage as BMsg
logger = logging.getLogger(__name__)
CONSTRAIN_MODES = {'re-enter', 'bounce', 'scatter', 'stick', 'expand'}
class Population(object):
"""
particle swarm population.
"""
## @var size_req
# requested number of particles.
# read-only. call setup() to change this attribute.
## @var model_start
# (dict) initial model parameters.
# read-only. call setup() to change this attribute.
## @var model_min
# (dict) low limits of the model parameters.
# read-only. call setup() to change this attribute.
## @var model_max
# (dict) high limits of the model parameters.
# if min == max, the parameter is kept constant.
# read-only. call setup() to change this attribute.
## @var model_max
# (dict) high limits of the model parameters.
# read-only. call setup() to change this attribute.
## @var model_step
# (dict) initial velocity (difference between two steps) of the particle.
# read-only. call setup() to change this attribute.
## @var friends
# number of other particles that each particle consults for the global best fit.
# default = 3.
## @var momentum
# momentum of the particle.
# default = 0.689343.
## @var attract_local
# preference for returning to the local best fit
# default = 1.92694.
## @var attract_global
# preference for heading towards the global best fit.
# default = 1.92694
## @var generation
# generation number. the counter is incremented by advance_population().
# initial value = 0.
## @var model_count
# model number.
# the counter is incremented by advance_particle() each time a particle position is changed.
# initial value = 0.
## @var pos
# (numpy.ndarray) current positions of each particle.
#
# the column names include the names of the model parameters, taken from domain.start,
# and the special names @c '_particle', @c '_model', @c '_rfac'.
# the special fields have the following meanings:
#
# * @c '_particle': index of the particle in the array.
# the particle index is used to match a calculation result and its original particle.
# it must be preserved during the calculation process.
#
# * @c '_gen': generation number.
# the generation number counts the number of calls to advance_population().
# this field is not used internally.
# the first population is generation 0.
#
# * @c '_model': model number.
# the model number counts the number of calls to advance_particle().
# the field is filled with the current value of model_count whenever the position is changed.
# this field is not used internally.
# the model handlers use it to derive their model ID.
#
# * @c '_rfac': calculated R-factor for this position.
# this field is meaningful in the best and results arrays only
# where it is set by the add_result() method.
# in the pos and vel arrays, the field value is arbitrary.
#
# @note if your read a single element, e.g. pos[0], from the array, you will get a numpy.void object.
# this object is a <em>view</em> of the original array item
## @var vel
# (numpy.ndarray) current the velocities of each particle.
# the structure is the same as for the pos array.
## @var best
# (numpy.ndarray) best positions found by each particle so far.
# the structure is the same as for the pos array.
## @var results
# (numpy.ndarray) all positions and resulting R-factors calculated.
# the structure is the same as for the pos array.
## @var _hold_once
# (bool) hold the population once during the next update.
# if _hold_once is True, advance_population() will skip the update process once.
# this flag is set by setup() because it sets up a valid initial population.
# the caller then doesn't have to care whether to skip advance_population() after setup.
def __init__(self):
"""
initialize the population object.
"""
self.size_req = 0
self.model_start = {}
self.model_min = {}
self.model_max = {}
self.model_step = {}
self.friends = 3
self.momentum = 0.689343
self.attract_local = 1.92694
self.attract_global = 1.92694
self.position_constrain_mode = 'default'
self.velocity_constrain_mode = 'default'
self.generation = 0
self.model_count = 0
self._hold_once = False
self.pos = None
self.vel = None
self.best = None
self.results = None
def pos_gen(self):
"""
generator for dictionaries of the pos array.
the generator can be used to loop over the array.
on each iteration, it yields a dictionary of the position at the current index.
for example,
@code{.py}
for pos in pop.pos_gen():
print pos['_index'], pos['_rfac']
@endcode
"""
return ({name: pos[name] for name in pos.dtype.names} for pos in self.pos)
def vel_gen(self):
"""
generator for dictionaries of the vel array.
@see pos_gen() for details.
"""
return ({name: vel[name] for name in vel.dtype.names} for vel in self.vel)
def best_gen(self):
"""
generator for dictionaries of the best array.
@see pos_gen() for details.
"""
return ({name: best[name] for name in best.dtype.names} for best in self.best)
def results_gen(self):
"""
generator for dictionaries of the results array.
@see pos_gen() for details.
"""
return ({name: results[name] for name in results.dtype.names} for results in self.results)
@staticmethod
def get_model_dtype(model_params):
"""
get numpy array data type for model parameters and swarm control variables.
@param model_params: dictionary of model parameters or list of parameter names.
@return: dtype for use with numpy array constructors.
this is a sorted list of (name, type) tuples.
"""
dt = []
for key in model_params:
dt.append((key, 'f4'))
dt.append(('_particle', 'i4'))
dt.append(('_gen', 'i4'))
dt.append(('_model', 'i4'))
dt.append(('_rfac', 'f4'))
dt.sort(key=lambda t: t[0].lower())
return dt
def setup(self, size, domain, history_file="", recalc_history=True):
"""
set up the population arrays seeded with previous results and the start model.
* set the population parameters and allocate the data arrays.
* set one particle to the initial guess, and the others to positions from a previous results file.
if the file contains less particles than allocated, the remaining particles are initialized randomly.
seeding from a history file can be used to continue an interrupted optimization process.
the method loads the results into the best and position arrays,
and updates the other arrays and variables
so that the population can be advanced and calculated.
by default, the calculations of the previous parameters are repeated.
this is recommended whenever the code, the experimental input, or the project arguments change
because all of them may have an influence on the R-factor.
re-calculation can be turned off by setting recalc_history to false.
this is recommended only if the calculation is a direct continuation of a previous one
without any changes to the code or input.
in that case, the previous results are marked as generation -1 with a negative model number.
upon the first iteration before running the scattering calculations,
new parameters will be derived by the swarm algorithm.
@param size: requested number of particles.
@param domain: definition of initial and limiting model parameters
expected by the cluster and parameters functions.
@arg domain.start: initial guess.
@arg domain.min: minimum values allowed.
@arg domain.max: maximum values allowed. if min == max, the parameter is kept constant.
@arg domain.step: initial velocity (difference between two steps) for particle swarm.
@param history_file: name of the results history file.
this can be a file created by the @ref save_array or @ref save_results methods.
the columns of the plain-text file contain model parameters and
the _rfac values of a previous calculation.
additional columns are ignored.
the first row must contain the column names.
if a parameter column is missing,
the corresponding parameter is seeded with a random value within the domain.
in this case, a warning is added to the log file.
the number of rows does not need to be equal to the population size.
if it is lower, the remaining particles are initialized randomly.
if it is higher, only the ones with the lowest R factors are used.
results with R >= 1.0 are ignored in any case.
@param recalc_history: select whether the R-factors of the historic models are calculated again.
this is useful if the historic data was calculated for a different cluster, different set of parameters,
or different experimental data, and if the R-factors of the new optimization may be systematically greater.
set this argument to False only if the calculation is a continuation of a previous one
without any changes to the code.
@return: None
"""
self.size_req = size
self.model_start = domain.start
self.model_min = domain.min
self.model_max = domain.max
self.model_step = domain.step
# allocate arrays
dt = self.get_model_dtype(self.model_start)
self.pos = np.zeros(self.size_req, dtype=dt)
self.vel = np.zeros(self.size_req, dtype=dt)
self.results = np.empty((0), dtype=dt)
# randomize population
self.generation = 0
self.randomize()
self.pos['_particle'] = np.arange(self.size_req)
self.pos['_gen'] = self.generation
self.pos['_model'] = np.arange(self.size_req)
self.pos['_rfac'] = 2.1
self.model_count = self.size_req
# add previous results
if history_file:
hist = np.genfromtxt(history_file, names=True)
hist = hist[hist['_rfac'] < 1.0]
hist.sort(order='_rfac')
hist_size = min(hist.shape[0], self.size_req - 1)
discarded_fields = {'_particle', '_gen', '_model'}
source_fields = set(hist.dtype.names) - discarded_fields
dest_fields = set(self.pos.dtype.names) - discarded_fields
common_fields = source_fields & dest_fields
if len(common_fields) < len(dest_fields):
logger.warning(BMsg("missing columns in history file {hf} default to random seed value.",
hf=history_file))
for name in common_fields:
self.pos[name][0:hist_size] = hist[name][0:hist_size]
self.pos['_particle'] = np.arange(self.size_req)
logger.info(BMsg("seeding swarm population with {hs} models from history file {hf}.",
hs=hist_size, hf=history_file))
if recalc_history:
self.pos['_gen'] = self.generation
self.pos['_model'] = np.arange(self.size_req)
self.pos['_rfac'] = 2.1
logger.info("historic models will be re-calculated.")
else:
self.pos['_gen'][0:hist_size] = -1
self.pos['_model'][0:hist_size] = -np.arange(hist_size) - 1
self.model_count = self.size_req - hist_size
self.pos['_model'][hist_size:] = np.arange(self.model_count)
logger.info("historic models will not be re-calculated.")
# seed last particle with start parameters
self.seed(self.model_start, index=-1)
# initialize best array
self.best = self.pos.copy()
self._hold_once = True
def randomize(self, pos=True, vel=True):
"""
initializes a random population.
the position array is filled with random values (uniform distribution) from the parameter domain.
velocity values are randomly chosen between -1/8 to 1/8 times the width (max - min) of the parameter domain.
the method does not update the particle info fields.
@param pos: randomize positions. if False, the positions are not changed.
@param vel: randomize velocities. if False, the velocities are not changed.
"""
if pos:
for key in self.model_start:
self.pos[key] = ((self.model_max[key] - self.model_min[key]) *
np.random.random_sample(self.pos.shape) + self.model_min[key])
if vel:
for key in self.model_start:
self.vel[key] = ((self.model_max[key] - self.model_min[key]) *
(np.random.random_sample(self.pos.shape) - 0.5) / 4.0)
def seed(self, params, index=0):
"""
set the one of the particles to the specified seed values.
the method does not update the particle info fields.
@param params: dictionary of model parameters.
the keys must match the ones of domain.start.
@param index: index of the particle that is seeded.
the index must be in the allowed range of the self.pos array.
0 is the first, -1 the last particle.
"""
for key in params:
self.pos[key][index] = params[key]
def update_particle_info(self, index, inc_model=True):
"""
set the internal particle info fields.
the fields @c _particle, @c _gen, and @c _model are updated with the current values.
@c _rfac is set to the default value 2.1.
this method must be called after each change of particle position.
@param index: (int) particle index.
@param inc_model: (bool) if True, increment the model count afterwards.
@return: None
"""
self.pos['_particle'][index] = index
self.pos['_gen'][index] = self.generation
self.pos['_model'][index] = self.model_count
self.pos['_rfac'][index] = 2.1
if inc_model:
self.model_count += 1
def advance_population(self):
"""
advance the population by one step.
this method just calls advance_particle() for each particle of the population.
if generation is lower than zero, the method increases the generation number but does not advance the particles.
@return: None
"""
if not self._hold_once:
self.generation += 1
for index, __ in enumerate(self.pos):
self.advance_particle(index)
self._hold_once = False
def advance_particle(self, index):
"""
advance a particle by one step.
@param index: index of the particle in the population.
"""
# note: the following two identifiers are views,
# assignment will modify the original array
pos = self.pos[index]
vel = self.vel[index]
# best fit that this individual has seen
xl = self.best[index]
# best fit that a group of others have seen
xg = self.best_friend(index)
for key in self.model_start:
# update velocity
dxl = xl[key] - pos[key]
dxg = xg[key] - pos[key]
pv = np.random.random()
pl = np.random.random()
pg = np.random.random()
vel[key] = (self.momentum * pv * vel[key] +
self.attract_local * pl * dxl +
self.attract_global * pg * dxg)
pos[key], vel[key], self.model_min[key], self.model_max[key] = \
self.constrain_velocity(pos[key], vel[key], self.model_min[key], self.model_max[key],
self.velocity_constrain_mode)
# update position
pos[key] += vel[key]
pos[key], vel[key], self.model_min[key], self.model_max[key] = \
self.constrain_position(pos[key], vel[key], self.model_min[key], self.model_max[key],
self.position_constrain_mode)
self.update_particle_info(index)
@staticmethod
def constrain_velocity(_pos, _vel, _min, _max, _mode='default'):
"""
constrain a velocity to the given bounds.
@param _pos: current position of the particle.
@param _vel: new velocity of the particle, i.e. distance to move.
@param _min: lower position boundary.
@param _max: upper position boundary.
_max must be greater or equal to _min.
@param _mode: what to do if a boundary constraint is violated.
reserved for future use. should be set to 'default'.
@return: tuple (new position, new velocity, new lower boundary, new upper boundary).
in the current implementation only the velocity may change.
however, in future versions any of these values may change.
"""
d = abs(_max - _min) / 2.0
if d > 0.0:
while abs(_vel) >= d:
_vel /= 2.0
else:
_vel = 0.0
return _pos, _vel, _min, _max
@staticmethod
def constrain_position(_pos, _vel, _min, _max, _mode='default'):
"""
constrain a position to the given bounds.
@param _pos: new position of the particle, possible out of bounds.
@param _vel: velocity of the particle, i.e. distance from the previous position.
_vel must be lower than _max - _min.
@param _min: lower boundary.
@param _max: upper boundary.
_max must be greater or equal to _min.
@param _mode: what to do if a boundary constraint is violated:
@arg 're-enter': re-enter from the opposite side of the parameter interval.
@arg 'bounce': fold the motion vector at the boundary and move the particle back into the domain.
@arg 'scatter': place the particle at a random place between its old position and the violated boundary.
@arg 'stick': place the particle at the violated boundary.
@arg 'expand': move the boundary so that the particle fits.
@arg 'random': place the particle at a random position between the lower and upper boundaries.
@arg 'default': the default mode is 'bounce'. this may change in future versions.
@return: tuple (new position, new velocity, new lower boundary, new upper boundary).
depending on the mode, any of these values may change.
the velocity is adjusted to be consistent with the change of position.
"""
_rng = max(_max - _min, 0.0)
_old = _pos - _vel
# prevent undershoot
if _vel > 0.0 and _pos < _min:
_pos = _min
_vel = _pos - _old
if _vel < 0.0 and _pos > _max:
_pos = _max
_vel = _pos - _old
assert abs(_vel) <= _rng, \
"velocity: pos = {0}, min = {1}, max = {2}, vel = {3}, _rng = {4}".format(_pos, _min, _max, _vel, _rng)
assert (_vel >= 0 and _pos >= _min) or (_vel <= 0 and _pos <= _max), \
"undershoot: pos = {0}, min = {1}, max = {2}, vel = {3}, _rng = {4}".format(_pos, _min, _max, _vel, _rng)
if _rng > 0.0:
while _pos > _max:
if _mode == 're-enter':
_pos -= _rng
elif _mode == 'bounce' or _mode == 'default':
_pos = _max - (_pos - _max)
_vel = -_vel
elif _mode == 'scatter':
_pos = _old + (_max - _old) * np.random.random()
_vel = _pos - _old
elif _mode == 'stick':
_pos = _max
_vel = _pos - _old
elif _mode == 'expand':
_max = _pos
elif _mode == 'random':
_pos = _min + _rng * np.random.random()
_vel = _pos - _old
else:
raise ValueError('invalid constrain mode')
while _pos < _min:
if _mode == 're-enter':
_pos += _rng
elif _mode == 'bounce' or _mode == 'default':
_pos = _min - (_pos - _min)
_vel = -_vel
elif _mode == 'scatter':
_pos = _old + (_min - _old) * np.random.random()
_vel = _pos - _old
elif _mode == 'stick':
_pos = _min
_vel = _pos - _old
elif _mode == 'expand':
_min = _pos
elif _mode == 'random':
_pos = _min + _rng * np.random.random()
_vel = _pos - _old
else:
raise ValueError('invalid constrain mode')
else:
_pos = _max
_vel = 0.0
return _pos, _vel, _min, _max
# noinspection PyUnusedLocal
def best_friend(self, index):
"""
select the best fit out of a random set of particles
returns the "best friend"
"""
friends = np.random.choice(self.best, self.friends, replace=False)
index = np.argmin(friends['_rfac'])
return friends[index]
def add_result(self, particle, rfac):
"""
add a calculation particle to the results array, and update the best fit array.
@param particle: dictionary of model parameters and particle values.
the keys must correspond to the columns of the pos array,
i.e. the names of the model parameters plus the _rfac, _particle, and _model fields.
@param rfac: calculated R-factor.
the R-factor is written to the '_rfac' field.
@return better (bool): True if the new R-factor is better than the particle's previous best mark.
"""
particle['_rfac'] = rfac
l = [particle[n] for n in self.results.dtype.names]
t = tuple(l)
a = np.asarray(t, dtype=self.results.dtype)
self.results = np.append(self.results, a)
index = particle['_particle']
better = particle['_rfac'] < self.best['_rfac'][index]
if better:
self.best[index] = a
return better
def is_converged(self, tol=0.01):
"""
check whether the population has converged.
convergence is reached when the R-factors of the N latest results,
do not vary more than tol, where N is the size of the population.
@param tol: max. difference allowed between greatest and lowest value of the R factor in the population.
"""
nres = self.results.shape[0]
npop = self.pos.shape[0]
if nres >= npop:
rfac1 = np.min(self.results['_rfac'][-npop:])
rfac2 = np.max(self.results['_rfac'][-npop:])
converg = rfac2 - rfac1 < tol
return converg
else:
return False
def save_array(self, filename, array):
"""
save a population array to a text file.
the columns are space-delimited.
the first line contains the column names.
@param filename: name of destination file, optionally including a path.
@param array: population array to save.
must be one of self.pos, self.vel, self.best, self.results
"""
header = " ".join(self.results.dtype.names)
np.savetxt(filename, array, fmt='%g', header=header)
def load_array(self, filename, array):
"""
load a population array from a text file.
the array to load must be compatible with the current population
(same number of rows, same columns).
the first row must contain column names.
the ordering of columns may be different.
the returned array is ordered according to the array argument.
@param filename: name of source file, optionally including a path.
@param array: population array to load.
must be one of self.pos, self.vel, self.results.
@return array with loaded data.
this may be the same instance as on input.
@raise AssertionError if the number of rows of the two files differ.
"""
data = np.genfromtxt(filename, names=True)
assert data.shape == array.shape
for name in data.dtype.names:
array[name] = data[name]
return array
def save_population(self, base_filename):
"""
save the population array to a set of text files.
the file name extensions are .pos, .vel, and .best
"""
self.save_array(base_filename + ".pos", self.pos)
self.save_array(base_filename + ".vel", self.vel)
self.save_array(base_filename + ".best", self.best)
def load_population(self, base_filename):
"""
load the population array from a set of previously saved text files.
this can be used to continue an optimization job.
the file name extensions are .pos, .vel, and .best.
the files must have the same format as produced by save_population.
the files must have the same number of rows.
"""
self.pos = self.load_array(base_filename + ".pos", self.pos)
self.vel = self.load_array(base_filename + ".vel", self.vel)
self.best = self.load_array(base_filename + ".best", self.best)
def save_results(self, filename):
"""
saves the complete list of calculations results.
"""
self.save_array(filename, self.results)
class ParticleSwarmHandler(handlers.ModelHandler):
"""
model handler which implements the particle swarm optimization algorithm.
"""
## @var _pop (Population)
# holds the population object.
## @var _pop_size (int)
# number of particles in the swarm.
## @var _outfile (file)
# output file for model parametes and R factor.
# the file is open during calculations.
# each calculation result adds one line.
## @var _model_time (timedelta)
# estimated CPU time to calculate one model.
# this value is the maximum time measured of the completed calculations.
# it is used to determine when the optimization should be finished so that the time limit is not exceeded.
## @var _converged (bool)
# indicates that the population has converged.
# convergence is detected by calling Population.is_converged().
# once convergence has been reached, this flag is set, and further convergence tests are skipped.
## @var _timeout (bool)
# indicates when the handler has run out of time,
# i.e. time is up before convergence has been reached.
# if _timeout is True, create_tasks() will not create further tasks,
# and add_result() will signal completion when the _pending_tasks queue becomes empty.
## @var _invalid_limit (int)
# maximum tolerated number of invalid calculations.
#
# if the number of invalid calculations (self._invalid_count) exceeds this limit,
# the optimization is aborted.
# the variable is initialized by self.setup() to 10 times the population size.
def __init__(self):
super(ParticleSwarmHandler, self).__init__()
self._pop = None
self._pop_size = 0
self._outfile = None
self._model_time = datetime.timedelta()
self._converged = False
self._timeout = False
self._invalid_limit = 10
def setup(self, project, slots):
"""
initialize the particle swarm and open an output file.
the population size is set to project.pop_size if it is defined and greater than 4.
otherwise, it defaults to <code>max(2 * slots, 4)</code>.
for good efficiency the population size (number of particles) should be
greater or equal to the number of available processing slots,
otherwise the next generation is created before all particles have been calculated
which may slow down convergence.
if calculations take a long time compared to the available computation time
or spawn a lot of sub-tasks due to complex symmetry,
and you prefer to allow for a good number of generations,
you should override the population size.
@param project: project instance.
@param slots: number of calculation processes available through MPI.
@return: None
"""
super(ParticleSwarmHandler, self).setup(project, slots)
_min_size = 4
if project.pop_size:
self._pop_size = max(project.pop_size, _min_size)
else:
self._pop_size = max(self._slots * 2, _min_size)
self._pop = Population()
self._pop.setup(self._pop_size, self._project.create_domain(), self._project.history_file,
self._project.recalc_history)
self._invalid_limit = self._pop_size * 10
self._outfile = open(self._project.output_file + ".dat", "w")
self._outfile.write("# ")
self._outfile.write(" ".join(self._pop.results.dtype.names))
self._outfile.write("\n")
return None
def cleanup(self):
self._outfile.close()
super(ParticleSwarmHandler, self).cleanup()
def create_tasks(self, parent_task):
"""
develop the particle population and create a calculation task per particle.
this method advances the population by one step.
it generates one task for each particle if its model number is positive.
negative model numbers indicate that the particle is used for seeding
and does not need to be calculated in the first generation.
if the time limit is approaching, no new tasks are created.
the process loop calls this method every time the length of the task queue drops
below the number of calculation processes (slots).
this means in particular that a population will not be completely calculated
before the next generation starts.
for efficiency reasons, we do not wait until a population is complete.
this will cause a certain mixing of generations and slow down convergence
because the best peer position in the generation may not be known yet.
the effect can be reduced by making the population larger than the number of processes.
@return list of generated tasks. empty list if the optimization has converged (see Population.is_converged()).
"""
super(ParticleSwarmHandler, self).create_tasks(parent_task)
# this is the top-level handler, we expect just one parent: root.
parent_id = parent_task.id
assert parent_id == (-1, -1, -1, -1, -1)
self._parent_tasks[parent_id] = parent_task
time_pending = self._model_time * len(self._pending_tasks)
time_avail = (self.datetime_limit - datetime.datetime.now()) * max(self._slots, 1)
out_tasks = []
if not self._timeout and not self._converged:
self._pop.advance_population()
for pos in self._pop.pos_gen():
time_pending += self._model_time
if time_pending > time_avail:
self._timeout = True
logger.info("time limit reached")
break
if pos['_model'] >= 0:
new_task = parent_task.copy()
new_task.parent_id = parent_id
new_task.model = pos
new_task.change_id(model=pos['_model'])
child_id = new_task.id
self._pending_tasks[child_id] = new_task
out_tasks.append(new_task)
return out_tasks
def add_result(self, task):
"""
calculate the R factor of the result and add it to the results list of the population.
* save the current population.
* append the result to the result output file.
* update the execution time statistics.
* remove temporary files if requested.
* check whether the population has converged.
@return parent task (CalculationTask) if the optimization has converged, @c None otherwise.
"""
super(ParticleSwarmHandler, self).add_result(task)
self._complete_tasks[task.id] = task
del self._pending_tasks[task.id]
parent_task = self._parent_tasks[task.parent_id]
rfac = 1.0
if task.result_valid:
try:
rfac = self._project.calc_rfactor(task)
except ValueError:
task.result_valid = False
self._invalid_count += 1
logger.warning(BMsg("calculation of model {0} resulted in an undefined R-factor.", task.id.model))
task.model['_rfac'] = rfac
self._pop.add_result(task.model, rfac)
self._pop.save_population(self._project.output_file + ".pop")
if self._outfile:
s = (str(task.model[name]) for name in self._pop.results.dtype.names)
self._outfile.write(" ".join(s))
self._outfile.write("\n")
self._outfile.flush()
self._project.files.update_model_rfac(task.id.model, rfac)
self._project.files.set_model_complete(task.id.model, True)
if task.result_valid:
if self._pop.is_converged() and not self._converged:
logger.info("population converged")
self._converged = True
if task.time > self._model_time:
self._model_time = task.time
else:
if self._invalid_count >= self._invalid_limit:
logger.error("number of invalid calculations (%u) exceeds limit", self._invalid_count)
self._converged = True
# optimization complete?
if (self._timeout or self._converged) and len(self._pending_tasks) == 0:
del self._parent_tasks[parent_task.id]
else:
parent_task = None
self.cleanup_files(keep=self._pop_size)
return parent_task

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#!/usr/bin/env python
"""
@package pmsco.projects.fcc
scattering calculation project for the (111) surface of an arbitrary face-centered cubic crystal
@author Matthias Muntwiler, matthias.muntwiler@psi.ch
@copyright (c) 2015 by Paul Scherrer Institut @n
Licensed under the Apache License, Version 2.0 (the "License"); @n
you may not use this file except in compliance with the License.
You may obtain a copy of the License at
http://www.apache.org/licenses/LICENSE-2.0
"""
from __future__ import division
import sys
import os
import math
import numpy as np
import periodictable as pt
import argparse
import logging
base_dir = os.path.dirname(__file__) or '.'
package_dir = os.path.join(base_dir, '../..')
package_dir = os.path.abspath(package_dir)
sys.path.append(package_dir)
import pmsco.pmsco
import pmsco.cluster as mc
import pmsco.project as mp
import pmsco.data as md
from pmsco.helpers import BraceMessage as BMsg
logger = logging.getLogger(__name__)
class FCC111Project(mp.Project):
def __init__(self):
"""
initialize a project instance
"""
super(FCC111Project, self).__init__()
self.scan_dict = {}
self.element = "Ni"
def create_cluster(self, model, index):
"""
calculate a specific set of atom positions given the optimizable parameters.
@param model (dict) optimizable parameters
@arg model['dlat'] bulk lattice constant in Angstrom
@arg model['dl1l2'] distance between top and second layer (may deviate from bulk)
@arg model['rmax'] cluster radius
@arg model['phi'] azimuthal rotation angle in degrees
"""
clu = mc.Cluster()
clu.comment = "{0} {1}".format(self.__class__, index)
clu.set_rmax(model['rmax'])
# fcc lattice constant
a_lat = model['dlat']
# surface lattice constant of the (111) surface
a_surf = a_lat / math.sqrt(2.0)
# lattice vectors
# a1 and a2 span the (111) surface
a1 = np.array((a_surf, 0.0, 0.0))
a2 = np.array((a_surf / 2.0, a_surf * math.sqrt(3.0) / 2.0, 0.0))
a3 = np.array((0.0, a_surf * math.sqrt(3.0) / 3.0, a_lat * math.sqrt(3.0) / 3))
a_l1 = np.array((0.0, 0.0, 0.0))
a_l2 = np.array(((a1[0] + a2[0]) * 2.0 / 3.0,
(a1[1] + a2[1]) * 2.0 / 3.0,
-(model['dl1l2'])))
a_l3 = np.array(((a1[0] + a2[0]) / 3.0,
(a1[1] + a2[1]) / 3.0,
-(a3[2] + model['dl1l2'])))
a_bulk = np.array((0.0, 0.0,
-(2.0 * a3[2] + model['dl1l2'])))
clu.add_layer(self.element, a_l1, a1, a2)
clu.add_layer(self.element, a_l2, a1, a2)
clu.add_layer(self.element, a_l3, a1, a2)
clu.add_bulk(self.element, a_bulk, a1, a2, a3)
clu.set_emitter(a_l1)
clu.rotate_z(model['phi'])
return clu
def create_params(self, model, index):
"""
set a specific set of parameters given the optimizable parameters.
par = optimizable parameters
par['V0'] = inner potential
par['Zsurf'] = position of surface
"""
params = mp.Params()
params.title = "fcc(111)"
params.comment = "{0} {1}".format(self.__class__, index)
params.cluster_file = ""
params.output_file = ""
params.initial_state = self.scans[index.scan].initial_state
params.spherical_order = 2
params.polarization = "H"
params.scattering_level = 5
params.fcut = 15.0
params.cut = 15.0
params.angular_broadening = 0.0
params.lattice_constant = 1.0
params.z_surface = model['Zsurf']
params.atom_types = 3
params.atomic_number = [pt.elements.symbol(self.element).number]
params.phase_file = []
params.msq_displacement = [0.00]
params.planewave_attenuation = 1.0
params.inner_potential = model['V0']
params.work_function = 4.5
params.symmetry_range = 360.0
params.polar_incidence_angle = 60.0
params.azimuthal_incidence_angle = 0.0
params.vibration_model = "P"
params.substrate_atomic_mass = pt.elements.symbol(self.element).mass
params.experiment_temperature = 300.0
params.debye_temperature = 400.0
params.debye_wavevector = 1.7558
params.rme_minus_value = 0.0
params.rme_minus_shift = 0.0
params.rme_plus_value = 1.0
params.rme_plus_shift = 0.0
# used by EDAC only
params.emitters = []
params.lmax = 15
params.dmax = 5.0
params.orders = [25]
return params
def create_domain(self):
"""
define the domain of the optimization parameters.
"""
dom = mp.Domain()
if self.mode == "single":
dom.add_param('rmax', 5.00, 5.00, 15.00, 2.50)
dom.add_param('phi', 0.00, 0.00, 0.00, 0.00)
dom.add_param('dlat', 3.52, 2.00, 5.00, 0.10)
dom.add_param('dl1l2', 2.03, 1.80, 2.20, 0.05)
dom.add_param('V0', 10.00, 0.00, 20.00, 1.00)
dom.add_param('Zsurf', 1.00, 0.00, 2.00, 0.50)
elif self.mode == "swarm":
dom.add_param('rmax', 7.50, 5.00, 15.00, 2.50)
dom.add_param('phi', 0.00, 0.00, 0.00, 0.00)
dom.add_param('dlat', 3.52, 2.00, 5.00, 0.10)
dom.add_param('dl1l2', 2.03, 1.80, 2.20, 0.05)
dom.add_param('V0', 10.00, 0.00, 20.00, 1.00)
dom.add_param('Zsurf', 1.00, 0.00, 2.00, 0.50)
elif self.mode == "grid":
dom.add_param('rmax', 7.50, 5.00, 15.00, 2.50)
dom.add_param('phi', 0.00, 0.00, 0.00, 0.00)
dom.add_param('dlat', 3.52, 2.00, 5.00, 0.10)
dom.add_param('dl1l2', 2.03, 1.80, 2.20, 0.05)
dom.add_param('V0', 10.00, 0.00, 20.00, 1.00)
dom.add_param('Zsurf', 1.00, 0.00, 2.00, 0.50)
else:
dom.add_param('rmax', 7.50, 5.00, 15.00, 2.50)
dom.add_param('phi', 0.00, 0.00, 0.00, 0.00)
dom.add_param('dlat', 3.52, 2.00, 5.00, 0.10)
dom.add_param('dl1l2', 2.03, 1.80, 2.20, 0.05)
dom.add_param('V0', 10.00, 0.00, 20.00, 1.00)
dom.add_param('Zsurf', 1.00, 0.00, 2.00, 0.50)
return dom
def create_project(element):
"""
create an FCC111Project calculation project.
@param element: symbol of the chemical element of the atoms contained in the cluster.
"""
project = FCC111Project()
project.element = element
project_dir = os.path.dirname(os.path.abspath(__file__))
project.data_dir = project_dir
# scan dictionary
# to select any number of scans, add their dictionary keys as scans option on the command line
project.scan_dict['default'] = {'filename': os.path.join(project_dir, "demo_holo_scan.etp"),
'emitter': "Ni", 'initial_state': "3s"}
project.scan_dict['holo'] = {'filename': os.path.join(project_dir, "demo_holo_scan.etp"),
'emitter': "Ni", 'initial_state': "3s"}
project.scan_dict['alpha'] = {'filename': os.path.join(project_dir, "demo_alpha_scan.etp"),
'emitter': "Ni", 'initial_state': "3s"}
project.add_symmetry({'default': 0.0})
return project
def set_project_args(project, project_args):
"""
set the project arguments of a MnGeTeProject calculation project.
@param project: project instance
@param project_args: (Namespace object) project arguments.
"""
scans = ['default']
try:
if project_args.scans:
scans = project_args.scans
else:
logger.warning(BMsg("missing scan argument, using {0}", scans[0]))
except AttributeError:
logger.warning(BMsg("missing scan argument, using {0}", scans[0]))
for scan_key in scans:
scan_spec = project.scan_dict[scan_key]
project.add_scan(**scan_spec)
logger.info(BMsg("add scan {filename} ({emitter} {initial_state})", **scan_spec))
try:
if project_args.element:
for scan in project.scans:
scan.emitter = project_args.element
logger.warning(BMsg("override emitters to {0}", project.emitter))
except AttributeError:
pass
try:
if project_args.initial_state:
project.initial_state = project_args.initial_state
logger.warning(BMsg("override initial states to {0}", project.initial_state))
except AttributeError:
pass
try:
if project_args.energy:
for scan in project.scans:
scan.energies = np.asarray((project_args.energy, ))
logger.warning(BMsg("override scan energy, set to {0}", project_args.energy))
except AttributeError:
pass
def parse_project_args(_args):
parser = argparse.ArgumentParser()
# main arguments
parser.add_argument('-e', '--element', help="chemical element symbol")
parser.add_argument('-s', '--scans', nargs="*", default=['default'],
help="nick names of scans to use in calculation (see create_project function)")
parser.add_argument('-i', '--initial-state',
help="inital state of photoelectron")
parser.add_argument('--energy', type=float,
help="kinetic energy of photoelectron (override scan file)")
parsed_args = parser.parse_known_args(_args)
return parsed_args
def main():
args, unknown_args = pmsco.pmsco.parse_cli()
if unknown_args:
project_args = parse_project_args(unknown_args)
else:
project_args = None
project = create_project(project_args.element)
pmsco.pmsco.set_common_args(project, args)
set_project_args(project, project_args)
pmsco.pmsco.run_project(project)
if __name__ == '__main__':
main()
sys.exit(0)

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__author__ = 'muntwiler_m'

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#!/usr/bin/env python
"""
@package projects.twoatom
Two-atom demo scattering calculation project
this file is specific to the project and the state of the data analysis,
as it contains particular parameter values.
"""
from __future__ import division
import sys
import os
import math
import numpy as np
import periodictable as pt
import argparse
import logging
# adjust the system path so that the main PMSCO code is found
base_dir = os.path.dirname(__file__) or '.'
package_dir = os.path.join(base_dir, '../..')
package_dir = os.path.abspath(package_dir)
sys.path.append(package_dir)
import pmsco.pmsco
import pmsco.cluster as mc
import pmsco.project as mp
import pmsco.data as md
from pmsco.helpers import BraceMessage as BMsg
logger = logging.getLogger(__name__)
class TwoatomProject(mp.Project):
"""
two-atom calculation project class.
the cluster contains a nitrogen in the top layer,
and a nickel atom in the second layer.
The layer distance and the angle can be adjusted by parameters.
the model parameters are:
@arg @c model['dNNi'] : vertical distance N - Ni in Angstrom.
@arg @c model['pNNi'] : polar angle of axis N - Ni in degrees. 0 = on top geometry.
@arg @c model['V0'] : inner potential
@arg @c model['Zsurf'] : position of surface
"""
def __init__(self):
super(TwoatomProject, self).__init__()
self.scan_dict = {}
def create_cluster(self, model, index):
"""
calculate a specific set of atom positions given the optimizable parameters.
the cluster contains a nitrogen in the top layer,
and a nickel atom in the second layer.
The layer distance and the angle can be adjusted by parameters.
@param model: (dict) optimizable parameters
"""
clu = mc.Cluster()
clu.comment = "{0} {1}".format(self.__class__, index)
clu.set_rmax(10.0)
a_N = np.array((0.0, 0.0, 0.0))
rad_pNNi = math.radians(model['pNNi'])
a_Ni1 = np.array((0.0,
-model['dNNi'] * math.sin(rad_pNNi),
-model['dNNi'] * math.cos(rad_pNNi)))
clu.add_atom(pt.N.number, a_N, 1)
clu.add_atom(pt.Ni.number, a_Ni1, 0)
return clu
def create_params(self, model, index):
"""
set a specific set of parameters given the optimizable parameters.
@param model: (dict) optimizable parameters
"""
params = mp.Params()
params.title = "two-atom demo"
params.comment = "{0} {1}".format(self.__class__, index)
params.cluster_file = ""
params.output_file = ""
params.initial_state = self.scans[index.scan].initial_state
params.spherical_order = 2
params.polarization = "H"
params.scattering_level = 5
params.fcut = 15.0
params.cut = 15.0
params.angular_broadening = 0.0
params.lattice_constant = 1.0
params.z_surface = model['Zsurf']
params.atom_types = 3
params.atomic_number = [7, 28]
params.phase_file = ["hbn_n.pha", "ni.pha"]
params.msq_displacement = [0.01, 0.01, 0.00]
params.planewave_attenuation = 1.0
params.inner_potential = model['V0']
params.work_function = 3.6
params.symmetry_range = 360.0
params.polar_incidence_angle = 60.0
params.azimuthal_incidence_angle = 0.0
params.vibration_model = "P"
params.substrate_atomic_mass = 58.69
params.experiment_temperature = 300.0
params.debye_temperature = 356.0
params.debye_wavevector = 1.7558
params.rme_minus_value = 0.0
params.rme_minus_shift = 0.0
params.rme_plus_value = 1.0
params.rme_plus_shift = 0.0
# used by EDAC only
params.emitters = []
params.lmax = 15
params.dmax = 5.0
params.orders = [25]
return params
def create_domain(self):
"""
define the domain of the optimization parameters.
"""
dom = mp.Domain()
if self.mode == "single":
dom.add_param('dNNi', 2.109, 2.000, 2.250, 0.050)
dom.add_param('pNNi', 15.000, 0.000, 30.000, 1.000)
dom.add_param('V0', 21.966, 15.000, 25.000, 1.000)
dom.add_param('Zsurf', 1.449, 0.500, 2.000, 0.250)
elif self.mode == "swarm":
dom.add_param('dNNi', 2.109, 2.000, 2.250, 0.050)
dom.add_param('pNNi', 15.000, 0.000, 30.000, 1.000)
dom.add_param('V0', 21.966, 15.000, 25.000, 1.000)
dom.add_param('Zsurf', 1.449, 0.500, 2.000, 0.250)
elif self.mode == "grid":
dom.add_param('dNNi', 2.109, 2.000, 2.250, 0.050)
dom.add_param('pNNi', 15.000, 0.000, 30.000, 1.000)
dom.add_param('V0', 21.966, 15.000, 25.000, 1.000)
dom.add_param('Zsurf', 1.449, 0.500, 2.000, 0.250)
else:
dom.add_param('dNNi', 2.109, 2.000, 2.250, 0.050)
dom.add_param('pNNi', 15.000, 0.000, 30.000, 1.000)
dom.add_param('V0', 21.966, 15.000, 25.000, 1.000)
dom.add_param('Zsurf', 1.449, 0.500, 2.000, 0.250)
return dom
def create_project():
"""
create a new TwoatomProject calculation project.
the default experimental data file is @c twoatom_hemi_scan_250e.etpi
in the same directory as this Python module.
it defines a classic hemispherical angle scan grid
but does not include measured data for optimization.
@return project instance.
"""
project = TwoatomProject()
project_dir = os.path.dirname(os.path.abspath(__file__))
project.data_dir = project_dir
# scan dictionary
# to select any number of scans, add their dictionary keys as scans option on the command line
project.scan_dict['ea'] = {'filename': os.path.join(project_dir, "twoatom_energy_alpha.etpai"),
'emitter': "N", 'initial_state': "1s"}
project.scan_dict['et0p'] = {'filename': os.path.join(project_dir, "twoatom_energy_theta_0p.etpi"),
'emitter': "N", 'initial_state': "1s"}
project.scan_dict['et180p'] = {'filename': os.path.join(project_dir, "twoatom_energy_theta_180p.etpi"),
'emitter': "N", 'initial_state': "1s"}
project.scan_dict['tp215e'] = {'filename': os.path.join(project_dir, "twoatom_hemi_215e.etpi"),
'emitter': "N", 'initial_state': "1s"}
project.scan_dict['tp250e'] = {'filename': os.path.join(project_dir, "twoatom_hemi_250e.etpi"),
'emitter': "N", 'initial_state': "1s"}
return project
def set_project_args(project, project_args):
"""
set the project-specific arguments.
@param project: project instance
@param project_args: (Namespace object) project arguments.
"""
scans = ['tp250e']
try:
if project_args.scans:
scans = project_args.scans
else:
logger.warning(BMsg("missing scan argument, using {0}", scans[0]))
except AttributeError:
logger.warning(BMsg("missing scan argument, using {0}", scans[0]))
for scan_key in scans:
scan_spec = project.scan_dict[scan_key]
project.add_scan(**scan_spec)
logger.info(BMsg("add scan {filename} ({emitter} {initial_state})", **scan_spec))
project.add_symmetry({'default': 0.0})
def parse_project_args(_args):
"""
parse project-specific command line arguments.
@param _args: list of project-specific arguments from the command line.
this is typically the unknown_args return value from argparse.ArgumentParser.parse_known_args().
@return: namespace object containing the specified arguments as attributes.
"""
parser = argparse.ArgumentParser()
# main arguments
parser.add_argument('-s', '--scans', nargs="*", default=['tp250e'],
help="nick names of scans to use in calculation (see create_project function)")
parsed_args = parser.parse_args(_args)
return parsed_args
def main():
args, unknown_args = pmsco.pmsco.parse_cli()
if unknown_args:
project_args = parse_project_args(unknown_args)
else:
project_args = None
project = create_project()
pmsco.pmsco.set_common_args(project, args)
set_project_args(project, project_args)
pmsco.pmsco.run_project(project)
if __name__ == '__main__':
main()
sys.exit(0)

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numpy
periodictable
statsmodels
mpi4py
nose
mock
scipy

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__author__ = 'muntwiler_m'

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"""
@package tests.test_cluster
unit tests for pmsco.cluster
the purpose of these tests is to check whether the code runs as expected in a particular environment.
to run the tests, change to the directory which contains the tests directory, and execute =nosetests=.
@pre nose must be installed (python-nose package on Debian).
@author Matthias Muntwiler, matthias.muntwiler@psi.ch
@copyright (c) 2015-17 by Paul Scherrer Institut @n
Licensed under the Apache License, Version 2.0 (the "License"); @n
you may not use this file except in compliance with the License.
You may obtain a copy of the License at
http://www.apache.org/licenses/LICENSE-2.0
"""
import unittest
import math
import numpy as np
import pmsco.cluster as mc
class TestClusterFunctions(unittest.TestCase):
def setUp(self):
# before each test method
pass
def tearDown(self):
# after each test method
pass
@classmethod
def setup_class(cls):
# before any methods in this class
pass
@classmethod
def teardown_class(cls):
# teardown_class() after any methods in this class
pass
@staticmethod
def create_cube():
"""
create a cluster object with atoms on the corners, faces and body center of the unit cube.
the atom types are unique in an arbitrary sequence.
the emitter is at the origin, atom type 1.
@return: cluster.Cluster object.
"""
clu = mc.Cluster()
clu.add_atom(1, np.asarray([0, 0, 0]), 1)
clu.add_atom(2, np.asarray([1, 0, 0]), 0)
clu.add_atom(3, np.asarray([0, 1, 0]), 0)
clu.add_atom(4, np.asarray([0, 0, 1]), 0)
clu.add_atom(5, np.asarray([-1, 0, 0]), 0)
clu.add_atom(6, np.asarray([0, -1, 0]), 0)
clu.add_atom(7, np.asarray([0, 0, -1]), 0)
clu.add_atom(8, np.asarray([1, 1, 0]), 0)
clu.add_atom(9, np.asarray([0, 1, 1]), 0)
clu.add_atom(10, np.asarray([1, 0, 1]), 0)
clu.add_atom(11, np.asarray([-1, 1, 0]), 0)
clu.add_atom(12, np.asarray([0, -1, 1]), 0)
clu.add_atom(13, np.asarray([1, 0, -1]), 0)
clu.add_atom(14, np.asarray([-1, -1, 0]), 0)
clu.add_atom(15, np.asarray([0, -1, -1]), 0)
clu.add_atom(16, np.asarray([-1, 0, -1]), 0)
clu.add_atom(17, np.asarray([1, -1, 0]), 0)
clu.add_atom(18, np.asarray([0, 1, -1]), 0)
clu.add_atom(19, np.asarray([-1, 0, 1]), 0)
clu.add_atom(20, np.asarray([1, 1, 1]), 0)
clu.add_atom(21, np.asarray([-1, 1, 1]), 0)
clu.add_atom(22, np.asarray([1, -1, 1]), 0)
clu.add_atom(23, np.asarray([1, 1, -1]), 0)
clu.add_atom(24, np.asarray([-1, -1, -1]), 0)
clu.add_atom(25, np.asarray([1, -1, -1]), 0)
clu.add_atom(26, np.asarray([-1, 1, -1]), 0)
clu.add_atom(27, np.asarray([-1, -1, 1]), 0)
return clu
def test_numpy_extract(self):
"""
test array extraction code which should be compatible to numpy versions before and after 1.14.
numpy 1.14 introduces changes to multi-column indexing of structured arrays such as data[['x','y']].
first, it will return a view instead of a copy.
second, it will assign fields by position rather than by name.
the first change affects our cluster code in several places
where we extract XYZ coordinates from the cluster data array.
this test checks whether the new code works with a particular numpy version.
@return: None
"""
clu = self.create_cube()
xy2 = clu.data[['x', 'y']].copy()
xy3 = xy2.view((xy2.dtype[0], len(xy2.dtype.names)))
ctr = np.asarray((1.0, 0.0, 0.0))
dist = np.linalg.norm(xy3 - ctr[0:2], axis=1)
self.assertAlmostEqual(1.0, dist[0])
self.assertAlmostEqual(0.0, dist[1])
clu.clear()
xy2 = clu.data[['x', 'y']].copy()
xy3 = xy2.view((xy2.dtype[0], len(xy2.dtype.names)))
ctr = np.asarray((1.0, 0.0, 0.0))
dist = np.linalg.norm(xy3 - ctr[0:2], axis=1)
self.assertEqual(0, dist.shape[0])
def test_get_positions(self):
"""
check that we get an independent copy of the original data.
@return: None
"""
clu = self.create_cube()
pos = clu.get_positions()
self.assertEqual(clu.data.shape[0], pos.shape[0])
self.assertEqual(3, pos.shape[1])
self.assertEqual(np.float32, pos.dtype)
self.assertEqual(1.0, pos[1, 0])
self.assertEqual(0.0, pos[1, 1])
self.assertEqual(0.0, pos[1, 2])
pos[0, 0] = 15.0
self.assertEqual(0.0, clu.data['x'][0])
# empty cluster
clu.clear()
self.assertEqual(clu.data.shape[0], 0)
self.assertEqual(3, pos.shape[1])
self.assertEqual(np.float32, pos.dtype)
def test_set_positions(self):
clu = mc.Cluster()
clu.data = np.zeros(2, dtype=clu.dtype)
pos = np.array([[1., 2., 3.], [4., 5., 6.]])
clu.set_positions(pos)
self.assertEqual(1., clu.data['x'][0])
self.assertEqual(2., clu.data['y'][0])
self.assertEqual(3., clu.data['z'][0])
self.assertEqual(4., clu.data['x'][1])
self.assertEqual(5., clu.data['y'][1])
self.assertEqual(6., clu.data['z'][1])
def test_get_emitters(self):
clu = self.create_cube()
clu.set_emitter(idx=0)
clu.set_emitter(idx=9)
self.assertEqual(2, clu.get_emitter_count())
result = clu.get_emitters()
expect = [(0., 0., 0., 1), (1., 0., 1., 10)]
self.assertItemsEqual(expect, result)
def test_get_z_layers(self):
clu = mc.Cluster()
clu.add_atom(1, np.asarray([1, 0, 0.1]), 0)
clu.add_atom(2, np.asarray([0, 1, -0.3]), 0)
clu.add_atom(1, np.asarray([0, 1, -0.2]), 0)
clu.add_atom(1, np.asarray([1, 0, 0]), 1)
clu.add_atom(1, np.asarray([0, 1, -0.2001]), 0)
clu.add_atom(2, np.asarray([0, 1, -0.1]), 0)
clu.add_atom(1, np.asarray([0, 1, -0.1999]), 0)
layers = clu.get_z_layers(0.01)
np.testing.assert_allclose(layers, np.asarray([-0.3, -0.2, -0.1, 0.0, +0.1]), atol=0.001)
def test_relax(self):
clu = mc.Cluster()
clu.add_atom(1, np.asarray([1, 0, 1]), 0)
clu.add_atom(1, np.asarray([1, 0, 0]), 1)
clu.add_atom(2, np.asarray([0, 1, -1]), 0)
clu.add_atom(1, np.asarray([0, 1, -2]), 0)
clu.add_atom(2, np.asarray([0, 1, -3]), 0)
idx = clu.relax(-0.3, -0.1, 2)
np.testing.assert_almost_equal(idx, np.asarray([[2, 4]]))
np.testing.assert_allclose(clu.get_position(0), np.asarray([1, 0, 1]), atol=1e-6)
np.testing.assert_allclose(clu.get_position(1), np.asarray([1, 0, 0]), atol=1e-6)
np.testing.assert_allclose(clu.get_position(2), np.asarray([0, 1, -1.1]), atol=1e-6)
np.testing.assert_allclose(clu.get_position(3), np.asarray([0, 1, -2.0]), atol=1e-6)
np.testing.assert_allclose(clu.get_position(4), np.asarray([0, 1, -3.1]), atol=1e-6)
def test_rotate_x(self):
clu = mc.Cluster()
clu.add_atom(1, np.asarray([1, 0, 0]), 0)
clu.add_atom(1, np.asarray([0, 1, 0]), 0)
clu.add_atom(1, np.asarray([0, 0, 1]), 0)
clu.rotate_x(90)
np.testing.assert_allclose(clu.get_position(0), np.asarray([1, 0, 0]), atol=1e-6)
np.testing.assert_allclose(clu.get_position(1), np.asarray([0, 0, 1]), atol=1e-6)
np.testing.assert_allclose(clu.get_position(2), np.asarray([0, -1, 0]), atol=1e-6)
def test_rotate_y(self):
clu = mc.Cluster()
clu.add_atom(1, np.asarray([1, 0, 0]), 0)
clu.add_atom(1, np.asarray([0, 1, 0]), 0)
clu.add_atom(1, np.asarray([0, 0, 1]), 0)
clu.rotate_y(90)
np.testing.assert_allclose(clu.get_position(0), np.asarray([0, 0, -1]), atol=1e-6)
np.testing.assert_allclose(clu.get_position(1), np.asarray([0, 1, 0]), atol=1e-6)
np.testing.assert_allclose(clu.get_position(2), np.asarray([1, 0, 0]), atol=1e-6)
def test_rotate_z(self):
clu = mc.Cluster()
clu.add_atom(1, np.asarray([1, 0, 0]), 0)
clu.add_atom(1, np.asarray([0, 1, 0]), 0)
clu.add_atom(1, np.asarray([0, 0, 1]), 0)
clu.rotate_z(90)
np.testing.assert_allclose(clu.get_position(0), np.asarray([0, 1, 0]), atol=1e-6)
np.testing.assert_allclose(clu.get_position(1), np.asarray([-1, 0, 0]), atol=1e-6)
np.testing.assert_allclose(clu.get_position(2), np.asarray([0, 0, 1]), atol=1e-6)
def test_add_layer(self):
clu = mc.Cluster()
# from hbncu project
b_surf = 2.50
clu.set_rmax(4.0)
b1 = np.array((b_surf, 0.0, 0.0))
b2 = np.array((b_surf / 2.0, b_surf * math.sqrt(3.0) / 2.0, 0.0))
a1 = -10.0 * b1 - 10.0 * b2
emitter = np.array((0.0, 0.0, 0.0))
clu.add_layer(7, a1, b1, b2)
pos = clu.find_positions(pos=emitter)
self.assertEqual(len(pos), 1)
def test_add_cluster(self):
clu1 = mc.Cluster()
clu1.add_atom(1, np.asarray([0, 0, 0]), 1)
clu1.add_atom(2, np.asarray([1, 0, 0]), 0)
clu1.add_atom(3, np.asarray([0, 1, 0]), 0)
clu1.add_atom(4, np.asarray([0, 0, -1]), 0)
clu1.add_atom(5, np.asarray([0, 0, -2]), 0)
clu2 = mc.Cluster()
clu2.add_atom(3, np.asarray([-0.2, 0, 0]), 0)
clu2.add_atom(4, np.asarray([0, -0.2, 0]), 0)
clu2.add_atom(5, np.asarray([0, 0.05, -1]), 0)
clu2.add_atom(5, np.asarray([0, 0, -1.01]), 0)
clu2.add_atom(6, np.asarray([0, 0, -1.99]), 0)
clu1.set_rmax(1.5)
clu1.add_cluster(clu2, check_rmax=True, check_unique=True, tol=0.1)
self.assertEqual(clu1.get_atom_count(), 5+2)
def test_find_positions(self):
clu = mc.Cluster()
# from hbncu project
b_surf = 2.50
clu.set_rmax(b_surf * 10.0)
b1 = np.array((b_surf, 0.0, 0.0))
b2 = np.array((b_surf / 2.0, b_surf * math.sqrt(3.0) / 2.0, 0.0))
a_N = np.array((0.0, 0.0, 0.0))
a_B = np.array(((b1[0] + b2[0]) / 3.0, (b1[1] + b2[1]) / 3.0, 0.0))
emitter = a_N + b1 * 1 + b2 * 2
clu.add_layer(7, a_N, b1, b2)
clu.add_layer(5, a_B, b1, b2)
pos = clu.find_positions(pos=emitter)
self.assertEqual(len(pos), 1)
self.assertEqual(pos[0], 206)
def test_find_index_cylinder(self):
clu = self.create_cube()
pos = np.array((0.8, 0.8, 0.8))
rxy = 0.5
rz = 1.0
idx = clu.find_index_cylinder(pos, rxy, rz, None)
self.assertEqual(len(idx), 2)
self.assertEqual(clu.get_atomtype(idx[0]), 8)
self.assertEqual(clu.get_atomtype(idx[1]), 20)
idx = clu.find_index_cylinder(pos, rxy, rz, 8)
self.assertEqual(len(idx), 1)
def test_trim_cylinder(self):
clu = mc.Cluster()
clu.set_rmax(10.0)
v_pos = np.asarray([0, 0, 0])
v_lat1 = np.asarray([1, 0, 0])
v_lat2 = np.asarray([0, 1, 0])
v_lat3 = np.asarray([0, 0, 1])
clu.add_bulk(7, v_pos, v_lat1, v_lat2, v_lat3)
clu.set_emitter(pos=v_pos)
clu.trim_cylinder(2.3, 4.2)
self.assertEqual(clu.data.dtype, clu.dtype)
self.assertEqual(clu.data.shape[0], 21 * 5)
self.assertEqual(clu.data[1]['i'], 2)
self.assertEqual(clu.data[1]['s'], 'N')
self.assertEqual(clu.data[1]['t'], 7)
self.assertEqual(clu.get_emitter_count(), 1)
def test_trim_sphere(self):
clu = mc.Cluster()
clu.set_rmax(10.0)
v_pos = np.asarray([0, 0, 0])
v_lat1 = np.asarray([1, 0, 0])
v_lat2 = np.asarray([0, 1, 0])
v_lat3 = np.asarray([0, 0, 1])
clu.add_bulk(7, v_pos, v_lat1, v_lat2, v_lat3)
clu.set_emitter(pos=v_pos)
clu.trim_sphere(2.3)
self.assertEqual(clu.data.dtype, clu.dtype)
self.assertEqual(clu.data.shape[0], 39)
self.assertEqual(clu.data[1]['i'], 2)
self.assertEqual(clu.data[1]['s'], 'N')
self.assertEqual(clu.data[1]['t'], 7)
self.assertEqual(clu.get_emitter_count(), 1)
def test_trim_slab(self):
clu = self.create_cube()
clu.trim_slab('x', 0.5, 1.1)
self.assertEqual(clu.data.dtype, clu.dtype)
self.assertEqual(clu.data.shape[0], 9 * 2)
self.assertEqual(clu.get_emitter_count(), 1)

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"""
@package tests.test_data
unit tests for pmsco.data
the purpose of these tests is to mainly to check the syntax, and correct data types,
i.e. anything that could cause a run-time error.
calculation results are sometimes checked for plausibility but not exact values,
depending on the level of debugging required for a specific part of the code.
to run the tests, change to the directory which contains the tests directory, and execute =nosetests=.
@pre nose must be installed (python-nose package on Debian).
@author Matthias Muntwiler, matthias.muntwiler@psi.ch
@copyright (c) 2015 by Paul Scherrer Institut @n
Licensed under the Apache License, Version 2.0 (the "License"); @n
you may not use this file except in compliance with the License.
You may obtain a copy of the License at
http://www.apache.org/licenses/LICENSE-2.0
"""
import unittest
import math
import numpy as np
import pmsco.data as md
class TestDataFunctions(unittest.TestCase):
def setUp(self):
# before each test method
shape = (10, )
self.e_scan = md.create_data(shape, dtype=md.DTYPE_EI)
self.e_scan['e'] = np.linspace(100.0, 200.0, shape[0])
self.e_scan['i'] = np.linspace(0.0, 10.0, shape[0])
shape = (12, )
self.ea_scan = md.create_data(shape, dtype=md.DTYPE_ETPAI)
self.ea_scan[0] = (1.0, 0.0, 0.0, -1.0, 1.0)
self.ea_scan[1] = (1.0, 0.0, 0.0, 0.0, 1.0)
self.ea_scan[2] = (1.0, 0.0, 0.0, 1.0, 1.0)
self.ea_scan[3] = (1.0, 0.0, 0.0, 2.0, 1.0)
self.ea_scan[4] = (2.0, 0.0, 0.0, -1.0, 2.0)
self.ea_scan[5] = (2.0, 0.0, 0.0, 0.0, 2.0)
self.ea_scan[6] = (2.0, 0.0, 0.0, 1.0, 2.0)
self.ea_scan[7] = (2.0, 0.0, 0.0, 2.0, 2.0)
self.ea_scan[8] = (3.0, 0.0, 0.0, -1.0, 3.0)
self.ea_scan[9] = (3.0, 0.0, 0.0, 0.0, 3.0)
self.ea_scan[10] = (3.0, 0.0, 0.0, 1.0, 3.0)
self.ea_scan[11] = (3.0, 0.0, 0.0, 2.0, 3.0)
shape = (10, )
self.holo_scan = md.create_data(shape, dtype=md.DTYPE_ETPI)
self.holo_scan[0] = (1.0, 0.0, 0.0, 1.0)
self.holo_scan[1] = (1.0, 1.0, 0.0, 2.0)
self.holo_scan[2] = (1.0, 1.0, 120.0, 3.0)
self.holo_scan[3] = (1.0, 1.0, 240.0, 4.0)
self.holo_scan[4] = (1.0, 2.0, 0.0, 5.0)
self.holo_scan[5] = (1.0, 2.0, 60.0, 6.0)
self.holo_scan[6] = (1.0, 2.0, 120.0, 7.0)
self.holo_scan[7] = (1.0, 2.0, 180.0, 8.0)
self.holo_scan[8] = (1.0, 2.0, 240.0, 9.0)
self.holo_scan[9] = (1.0, 2.0, 300.0, 10.0)
def tearDown(self):
# after each test method
pass
@classmethod
def setup_class(cls):
# before any methods in this class
pass
@classmethod
def teardown_class(cls):
# teardown_class() after any methods in this class
pass
def test_create_data(self):
shape = (10, )
data = md.create_data(shape, dtype=md.DTYPE_ETPAIS)
expected_names = ('e', 't', 'p', 'a', 'i', 's')
self.assertItemsEqual(data.dtype.names, expected_names)
self.assertEqual(data.shape, shape)
def test_detect_scan_mode_1d(self):
scan_mode, scan_positions = md.detect_scan_mode(self.e_scan)
expected_mode = ['e']
expected_positions = {}
expected_positions['e'] = np.linspace(0.0, 10.0, 10)
self.assertItemsEqual(scan_mode, expected_mode)
self.assertItemsEqual(scan_positions, expected_positions)
def test_detect_scan_mode_2d(self):
scan_mode, scan_positions = md.detect_scan_mode(self.ea_scan)
expected_mode = ['e', 'a']
expected_positions = {}
expected_positions['e'] = np.asarray((1.0, 2.0, 3.0))
expected_positions['t'] = np.zeros((1))
expected_positions['p'] = np.zeros((1))
expected_positions['a'] = np.asarray((-1.0, 0.0, 1.0, 2.0))
self.assertItemsEqual(scan_mode, expected_mode)
self.assertItemsEqual(scan_positions, expected_positions)
def test_detect_scan_mode_holo(self):
scan_mode, scan_positions = md.detect_scan_mode(self.holo_scan)
expected_mode = ['t', 'p']
expected_positions = {}
expected_positions['e'] = np.ones((1))
expected_positions['t'] = self.holo_scan['t']
expected_positions['p'] = self.holo_scan['p']
self.assertItemsEqual(scan_mode, expected_mode)
self.assertItemsEqual(scan_positions, expected_positions)
def test_detect_scan_mode_theta(self):
scan = self.holo_scan
scan['t'] = np.linspace(1.0, 2.0, scan.shape[0])
scan['p'] = 3.3
scan_mode, scan_positions = md.detect_scan_mode(scan)
expected_mode = ['t']
expected_positions = {}
expected_positions['e'] = np.ones((1))
expected_positions['t'] = np.linspace(1.0, 2.0, scan.shape[0])
expected_positions['p'] = np.ones((1)) * 3.3
self.assertItemsEqual(scan_mode, expected_mode)
self.assertItemsEqual(scan_positions, expected_positions)
def test_calc_modfunc_mean_1d(self):
modf = md.calc_modfunc_mean(self.e_scan)
exp_modf = self.e_scan.copy()
exp_modf['i'] = (self.e_scan['i'] - 5.0) / 5.0
np.testing.assert_allclose(modf['e'], exp_modf['e'])
np.testing.assert_allclose(modf['i'], exp_modf['i'])
def test_calc_modfunc_mean_2d(self):
modf = md.calc_modfunc_mean(self.ea_scan)
exp_modf = self.ea_scan.copy()
exp_modf['i'][0] = -0.5
exp_modf['i'][1] = -0.5
exp_modf['i'][2] = -0.5
exp_modf['i'][3] = -0.5
exp_modf['i'][4] = 0.0
exp_modf['i'][5] = 0.0
exp_modf['i'][6] = 0.0
exp_modf['i'][7] = 0.0
exp_modf['i'][8] = 0.5
exp_modf['i'][9] = 0.5
exp_modf['i'][10] = 0.5
exp_modf['i'][11] = 0.5
np.testing.assert_allclose(modf['e'], exp_modf['e'])
np.testing.assert_allclose(modf['t'], exp_modf['t'])
np.testing.assert_allclose(modf['p'], exp_modf['p'])
np.testing.assert_allclose(modf['a'], exp_modf['a'])
np.testing.assert_allclose(modf['i'], exp_modf['i'])
def test_calc_modfunc_loess_1d(self):
"""
check that the result of msc_data.calc_modfunc_loess() is between -1 and 1.
"""
modf = md.calc_modfunc_loess(self.e_scan)
self.assertEqual(self.e_scan.shape, modf.shape)
exp_modf = self.e_scan.copy()
np.testing.assert_allclose(modf['e'], exp_modf['e'])
exp_modf['i'] = -1.000001
np.testing.assert_array_less(exp_modf['i'], modf['i'])
exp_modf['i'] = +1.000001
np.testing.assert_array_less(modf['i'], exp_modf['i'])
def test_calc_modfunc_loess_1d_nan(self):
"""
check that data.calc_modfunc_loess() ignores NaNs gracefully.
"""
modified_index = 2
self.e_scan['i'][modified_index] = np.nan
modf = md.calc_modfunc_loess(self.e_scan)
exp_modf = self.e_scan.copy()
self.assertEqual(self.e_scan.shape, modf.shape)
np.testing.assert_allclose(modf['e'], exp_modf['e'])
self.assertTrue(math.isnan(modf['i'][modified_index]))
modf['i'][modified_index] = 0.0
exp_modf['i'] = -1.000001
np.testing.assert_array_less(exp_modf['i'], modf['i'])
exp_modf['i'] = +1.000001
np.testing.assert_array_less(modf['i'], exp_modf['i'])
def test_calc_modfunc_loess_2d(self):
"""
check that the msc_data.calc_modfunc_loess() function does approximately what we want for a two-dimensional dataset.
"""
n_e = 10
n_a = 15
shape = (n_e * n_a, )
scan = md.create_data(shape, dtype=md.DTYPE_ETPAI)
e_range = np.linspace(100.0, 200.0, n_e)
a_range = np.linspace(-15.0, 15.0, n_a)
a_grid, e_grid = np.meshgrid(a_range, e_range)
scan['e'] = np.ravel(e_grid)
scan['a'] = np.ravel(a_grid)
scan['t'] = 0.0
scan['p'] = 90.0
scan['i'] = 0.02 * scan['e'] + 0.03 * scan['a'] + np.sin((scan['e'] - 150) / 50 * math.pi) + np.sin(scan['a'] / 180 * math.pi)
modf = md.calc_modfunc_loess(scan)
self.assertEqual(scan.shape, modf.shape)
exp_modf = scan.copy()
np.testing.assert_allclose(modf['e'], exp_modf['e'])
np.testing.assert_allclose(modf['t'], exp_modf['t'])
np.testing.assert_allclose(modf['p'], exp_modf['p'])
np.testing.assert_allclose(modf['a'], exp_modf['a'])
exp_modf['i'] = -1.000001
np.testing.assert_array_less(exp_modf['i'], modf['i'])
exp_modf['i'] = +1.000001
np.testing.assert_array_less(modf['i'], exp_modf['i'])
# this is rough estimate of the result, manually optimized by trial and error in Igor.
# the R factor should be sensitive enough to detect mixed-up axes.
exp_modf['i'] = 0.03 * np.sin((scan['e'] - 150) / 50 * math.pi)
rf = md.rfactor(modf, exp_modf)
print rf
self.assertLessEqual(rf, 0.50)
def test_alpha_mirror_average(self):
n_e = 10
n_a = 15
shape = (n_e * n_a, )
scan = md.create_data(shape, dtype=md.DTYPE_ETPAI)
e_range = np.linspace(100.0, 200.0, n_e)
a_range = np.linspace(-15.0, 15.0, n_a)
a_grid, e_grid = np.meshgrid(a_range, e_range)
scan['e'] = np.ravel(e_grid)
scan['a'] = np.ravel(a_grid)
scan['t'] = 0.0
scan['p'] = 90.0
scan['i'] = 0.02 * scan['e'] + 0.03 * scan['a']
act_result = md.alpha_mirror_average(scan)
exp_result = scan.copy()
exp_result['i'] = 0.02 * scan['e']
np.testing.assert_allclose(act_result['e'], exp_result['e'])
np.testing.assert_allclose(act_result['t'], exp_result['t'])
np.testing.assert_allclose(act_result['p'], exp_result['p'])
np.testing.assert_allclose(act_result['a'], exp_result['a'])
np.testing.assert_allclose(act_result['i'], exp_result['i'])
def test_alpha_average(self):
data = md.create_data((20), dtype=md.DTYPE_ETPAIS)
data['e'][0:10] = 11
data['e'][10:20] = 22
data['a'][0:10] = np.arange(10)
data['a'][10:20] = np.arange(10)
data['i'] = np.arange(20)
data['s'] = np.arange(20) / 10.0
exp_result = md.create_data((2), dtype=md.DTYPE_ETPIS)
exp_result['e'][0] = 11
exp_result['e'][1] = 22
exp_result['i'][0] = 4.5
exp_result['i'][1] = 14.5
exp_result['s'] = exp_result['i'] / 10.0
act_result = md.alpha_average(data)
np.testing.assert_allclose(act_result['e'], exp_result['e'])
np.testing.assert_allclose(act_result['t'], exp_result['t'])
np.testing.assert_allclose(act_result['p'], exp_result['p'])
np.testing.assert_allclose(act_result['i'], exp_result['i'])
np.testing.assert_allclose(act_result['s'], exp_result['s'])
def test_phi_average(self):
data = self.holo_scan.copy()
exp_result = md.create_data((3), dtype=[('e', 'f4'), ('t', 'f4'), ('i', 'f4')])
exp_result['e'] = np.asarray([1, 1, 1])
exp_result['t'] = np.asarray([0, 1, 2])
exp_result['i'] = np.asarray([1, 3, 7.5])
act_result = md.phi_average(data)
np.testing.assert_allclose(act_result['e'], exp_result['e'])
np.testing.assert_allclose(act_result['t'], exp_result['t'])
np.testing.assert_allclose(act_result['i'], exp_result['i'])
def test_filter_tp(self):
data = md.create_data((17), dtype=md.DTYPE_ETPAIS)
data['e'] = 100.0
data['t'] = np.array([0.0, 0.0, 0.0, 0.0, 1.0, 1.0, 1.0, 1.0, 2.0, 2.0, 2.0, 2.0, 3.0, 3.0, 3.0, 3.0, 3.0])
data['p'] = np.array([0.0, 1.0, 2.0, 3.0, 0.0, 1.01, 2.0, 3.0, 0.0, 1.0, 2.0, 3.0, 0.0, 1.0, 2.0, 3.0, 3.1])
data['a'] = 0.0
data['i'] = data['t'] * 10.0 + data['p']
data['s'] = np.sqrt(data['i'])
# duplicate
data['p'][10] = 0.0
filter = md.create_data((10), dtype=md.DTYPE_ETPI)
filter['e'] = 100.0
filter['t'] = np.array([0.0, 1.0, 1.0, 2.0, 2.0, 2.0, 3.0, 3.0, 3.0, 3.0])
filter['p'] = np.array([0.0, 0.0, 1.0, 0.0, 1.0, 2.0, 0.0, 1.0, 2.0, 3.0])
filter['i'] = -99.999
exp_result = md.create_data((10), dtype=md.DTYPE_ETPAIS)
exp_result['e'] = 100.0
exp_result['t'] = np.array([0.0, 1.0, 1.00, 2.0, 2.0, 2.0, 3.0, 3.0, 3.0, 3.0])
exp_result['p'] = np.array([0.0, 0.0, 1.01, 0.0, 1.0, 2.0, 0.0, 1.0, 2.0, 3.0])
exp_result['a'] = 0.0
exp_result['i'] = exp_result['t'] * 10.0 + exp_result['p']
exp_result['s'] = np.sqrt(exp_result['i'])
exp_result['p'][5] = 0.0
act_result = md.filter_tp(data, filter)
np.testing.assert_allclose(act_result['e'], exp_result['e'])
np.testing.assert_allclose(act_result['t'], exp_result['t'])
np.testing.assert_allclose(act_result['p'], exp_result['p'])
np.testing.assert_allclose(act_result['a'], exp_result['a'])
np.testing.assert_allclose(act_result['i'], exp_result['i'])
np.testing.assert_allclose(act_result['s'], exp_result['s'])
def test_interpolate_hemi_scan(self):
n_t = 91
n_p = 11
shape = (n_t * n_p, )
calc_data = md.create_data(shape, dtype=md.DTYPE_TPI)
t_range = np.linspace(0.0, 90.0, n_t)
p_range = np.linspace(0.0, 360.0, n_p)
t_grid, p_grid = np.meshgrid(t_range, p_range)
calc_data['t'] = np.ravel(t_grid)
calc_data['p'] = np.ravel(p_grid)
calc_data['i'] = 100.0 * calc_data['t'] + calc_data['p']
scan_data = md.create_data((10), dtype=md.DTYPE_TPI)
scan_data['t'] = np.array([0.0, 1.0, 1.0, 2.0, 2.0, 2.0, 3.0, 3.0, 3.0, 3.0])
scan_data['p'] = np.array([0.0, 0.0, 1.0, 0.5, 1.7, 2.8, 0.0, 90.0, 180.0, 360.0])
scan_data['i'] = -99.999
exp_result = scan_data.copy()
exp_result['i'] = 100.0 * scan_data['t'] + scan_data['p']
act_result = md.interpolate_hemi_scan(calc_data, scan_data)
np.testing.assert_allclose(act_result['t'], exp_result['t'])
np.testing.assert_allclose(act_result['p'], exp_result['p'])
np.testing.assert_allclose(act_result['i'], exp_result['i'])
def test_scaled_rfactor(self):
n = 20
calc_modf = md.create_etpi((n,), False)
calc_modf['e'] = 0.0
calc_modf['t'] = 0.0
calc_modf['p'] = np.linspace(0, np.pi, n)
calc_modf['i'] = np.sin(calc_modf['p'])
exp_modf = calc_modf.copy()
exp_modf['i'] = 0.6 * np.sin(exp_modf['p'] + np.pi / 100.0)
weights = np.ones_like(exp_modf['i'])
r = md.scaled_rfactor(1.4, exp_modf['i'], weights, calc_modf['i'])
self.assertGreater(r, 0.0)
self.assertLess(r, 0.05)
def test_rfactor(self):
n = 20
calc_modf = md.create_data((n,), dtype=md.DTYPE_ETPI)
calc_modf['e'] = 0.0
calc_modf['t'] = 0.0
calc_modf['p'] = np.linspace(0, np.pi, n)
calc_modf['i'] = np.sin(calc_modf['p'])
exp_modf = md.create_data((n,), dtype=md.DTYPE_ETPIS)
exp_modf['i'] = 0.6 * np.sin(exp_modf['p'] + np.pi / 100.0)
exp_modf['s'] = np.sqrt(np.abs(exp_modf['i']))
r1 = md.rfactor(exp_modf, calc_modf)
self.assertAlmostEqual(r1, 0.95, delta=0.02)
# one nan should not make a big difference
calc_modf['i'][3] = np.nan
r2 = md.rfactor(exp_modf, calc_modf)
self.assertAlmostEqual(r1, r2, delta=0.02)
# all values nan should raise an exception
with self.assertRaises(ValueError):
calc_modf['i'] = np.nan
md.rfactor(exp_modf, calc_modf)
def test_optimize_rfactor(self):
n = 20
calc_modf = md.create_data((n,), dtype=md.DTYPE_ETPI)
calc_modf['e'] = 0.0
calc_modf['t'] = 0.0
calc_modf['p'] = np.linspace(0, np.pi, n)
calc_modf['i'] = np.sin(calc_modf['p'])
exp_modf = md.create_data((n,), dtype=md.DTYPE_ETPIS)
exp_modf['i'] = 0.6 * np.sin(exp_modf['p'] + np.pi / 100.0)
exp_modf['s'] = np.sqrt(np.abs(exp_modf['i']))
r1 = md.optimize_rfactor(exp_modf, calc_modf)
self.assertAlmostEqual(r1, 0.55, delta=0.02)
# one nan should not make a big difference
calc_modf['i'][3] = np.nan
r2 = md.optimize_rfactor(exp_modf, calc_modf)
self.assertAlmostEqual(r1, r2, delta=0.02)
# all values nan should raise an exception
with self.assertRaises(ValueError):
calc_modf['i'] = np.nan
md.optimize_rfactor(exp_modf, calc_modf)
if __name__ == '__main__':
unittest.main()

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"""
@package tests.test_files
unit tests for pmsco.files
the purpose of these tests is to help debugging the code.
to run the tests, change to the directory which contains the tests directory, and execute =nosetests=.
@pre nose must be installed (python-nose package on Debian).
@author Matthias Muntwiler, matthias.muntwiler@psi.ch
@copyright (c) 2015 by Paul Scherrer Institut @n
Licensed under the Apache License, Version 2.0 (the "License"); @n
you may not use this file except in compliance with the License.
You may obtain a copy of the License at
http://www.apache.org/licenses/LICENSE-2.0
"""
import unittest
import mock
import pmsco.files as files
class TestFileTracker(unittest.TestCase):
def setUp(self):
# before each test method
self.files = files.FileTracker()
self.files.keep_rfac = 1
self.files._os_delete_file = mock.Mock(return_value=None)
self.files.add_file("model 1 file 1 cluster K", 1, 'cluster')
self.files.add_file("model 1 file 2 output D", 1, 'output')
self.files.add_file("model 2 file 1 cluster K", 2, 'cluster')
self.files.add_file("model 2 file 2 output D", 2, 'output')
self.files.add_file("model 3 file 1 cluster K", 3, 'cluster')
self.files.add_file("model 3 file 2 output D", 3, 'output')
self.files.add_file("model 4 file 1 cluster K", 4, 'cluster')
self.files.add_file("model 4 file 2 output D", 4, 'output')
self.files.add_file("model 5 file 1 cluster K", 5, 'cluster')
self.files.add_file("model 5 file 2 output D", 5, 'output')
self.files.update_model_rfac(2, 0.0)
self.files.update_model_rfac(3, 0.1)
self.files.update_model_rfac(4, 0.3)
self.files.update_model_rfac(1, 0.5)
self.files.update_model_rfac(5, 0.6)
self.files.set_model_complete(1, True)
self.files.set_model_complete(2, True)
self.files.set_model_complete(3, False)
self.files.set_model_complete(5, True)
def tearDown(self):
# after each test method
pass
@classmethod
def setup_class(cls):
# before any methods in this class
pass
@classmethod
def teardown_class(cls):
# teardown_class() after any methods in this class
pass
def test_add_file(self):
pass
def test_rename_file(self):
pass
def test_remove_file(self):
pass
def test_update_model_rfac(self):
pass
def test_delete_files(self):
self.files.keep_rfac = 10
self.files.delete_files()
self.files._os_delete_file.assert_any_call("model 1 file 2 output D")
self.files._os_delete_file.assert_any_call("model 2 file 2 output D")
self.files._os_delete_file.assert_any_call("model 5 file 2 output D")
self.assertEqual(len(self.files._id_by_path), 5+2)
self.assertEqual(len(self.files._path_by_id), 5+2)
self.assertEqual(len(self.files._model_by_id), 5+2)
self.assertEqual(len(self.files._category_by_id), 5+2)
def test_delete_file(self):
pass
def test_delete_bad_rfac(self):
self.files.delete_bad_rfac(keep=2, force_delete=True)
self.files._os_delete_file.assert_any_call("model 1 file 1 cluster K")
self.files._os_delete_file.assert_any_call("model 5 file 1 cluster K")
self.assertEqual(len(self.files._id_by_path), 6)
self.assertEqual(len(self.files._path_by_id), 6)
self.assertEqual(len(self.files._model_by_id), 6)
self.assertEqual(len(self.files._category_by_id), 6)
def test_delete_category(self):
pass

48
tests/test_hbncu.py Normal file
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@ -0,0 +1,48 @@
"""
@package tests.test_hbncu
unit tests for projects.hbncu
the purpose of these tests is to help debugging the code.
to run the tests, change to the directory which contains the tests directory, and execute =nosetests=.
@pre nose must be installed (python-nose package on Debian).
@author Matthias Muntwiler, matthias.muntwiler@psi.ch
@copyright (c) 2015 by Paul Scherrer Institut @n
Licensed under the Apache License, Version 2.0 (the "License"); @n
you may not use this file except in compliance with the License.
You may obtain a copy of the License at
http://www.apache.org/licenses/LICENSE-2.0
"""
import unittest
import os.path
import tempfile
import shutil
import numpy as np
import projects.hbncu.hbncu as hbncu
import pmsco.data as data
import pmsco.dispatch as dispatch
class TestHbncuProject(unittest.TestCase):
def setUp(self):
self.test_dir = tempfile.mkdtemp()
self.project = hbncu.HbncuProject()
def tearDown(self):
# after each test method
self.project = None
shutil.rmtree(self.test_dir)
@classmethod
def setup_class(cls):
# before any methods in this class
pass
@classmethod
def teardown_class(cls):
# teardown_class() after any methods in this class
pass

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