PEARL Procedures  rev-distro-3.0.0-0-gfa24916-dirty
Igor procedures for the analysis of PEARL data
pearl-pmsco-import.ipf File Reference

data import/export procedures for multiple scattering calculations. More...

Go to the source code of this file.

Namespaces

 PearlPmscoImport
 data import/export procedures for multiple scattering calculations.
 

Functions

string pmsco_save_scan (string pathname, string filename, string energy, string theta, string phi, string alpha, string intensity, string sigma, dfref sdfr=defaultValue)
 save waves in a PMSCO scan data file. More...
 
static string save_scan_helper (string destname, string value, wave template, dfref destdfr, string wavenames)
 helper function for save_pmsco_scan() More...
 
string load_pmsco_scan (string pathname, string filename, variable is_modulation=defaultValue, variable quiet=defaultValue)
 load a PMSCO scan file into the current data folder. More...
 
string load_pmsco_result (string pathname, string filename, variable quiet=defaultValue)
 load a PMSCO result file into the current data folder. More...
 
string pmsco_load_xyz (string pathname, string filename)
 load an xyz cluster file More...
 

Detailed Description

data import/export procedures for multiple scattering calculations.

Author
matthias muntwiler, matth.nosp@m.ias..nosp@m.muntw.nosp@m.iler.nosp@m.@psi..nosp@m.ch

Definition in file pearl-pmsco-import.ipf.

Function Documentation

◆ load_pmsco_result()

string load_pmsco_result ( string  pathname,
string  filename,
variable  quiet = defaultValue 
)

load a PMSCO result file into the current data folder.

result files have the extension dat or tasks.dat. this will overwrite existing waves. the function loads all columns.

Parameters
pathnamename of a symbolic path
filenamefile name
quiet(optional)
  • 0 (default) print the file name and wave names to the history.
  • 1 do not print messages to the history.

Definition at line 286 of file pearl-pmsco-import.ipf.

◆ load_pmsco_scan()

string load_pmsco_scan ( string  pathname,
string  filename,
variable  is_modulation = defaultValue,
variable  quiet = defaultValue 
)

load a PMSCO scan file into the current data folder.

the function loads all columns from the file. the waves are named with two-letter names according to the file extension. existing waves are overwritten.

the file extension must be etpais or a subset of it, e.g., etpi. the wave names will be en (energy), th (theta), ph (phi), al (alpha), in (intensity) or mo (modulation), and si (sigma).

Parameters
pathnamename of igor symbolic path to destination folder. prompt user if empty.
filenamerequested file name. prompt user if empty. the extension must be a string of characters indicating the data of each column. it must be "etpais" or any substring of it, and the columns must be ordered accordingly. if the name contains .modf, the intensity wave is named as mo rather than in. this behaviour can be overridden by the is_modulation flag.
is_modulationselect whether the intensity column is named mo rather than in.
  • 0 (default) decide based on existens of .modf in the file name.
  • > 0 use mo regardless of file name.
  • < 0 use in regardless of file name.
quiet(optional)
  • 0 (default) print the file name and wave names to the history.
  • 1 do not print messages to the history.

Definition at line 207 of file pearl-pmsco-import.ipf.

◆ pmsco_load_xyz()

string pmsco_load_xyz ( string  pathname,
string  filename 
)

load an xyz cluster file

load an xyz cluster file into the current data folder the wave names are at (atom types), xx, yy, and zz. at is a text wave containing chemical symbols. existing waves are overwritten.

Parameters
pathnamename of igor symbolic path. can be empty (path is taken from filename argument).
filenamefile system path. can be empty (will open dialog).

Definition at line 320 of file pearl-pmsco-import.ipf.

◆ pmsco_save_scan()

string pmsco_save_scan ( string  pathname,
string  filename,
string  energy,
string  theta,
string  phi,
string  alpha,
string  intensity,
string  sigma,
dfref  sdfr = defaultValue 
)

save waves in a PMSCO scan data file.

Warning
experimental. this function is work in progress.

cases

  • phd scan: separate energy, theta, phi, alpha, intensity waves
  • hemi scan: separate energy, theta, phi, intensity waves
  • polar/azi scan: intensity wave, angle is in x scale

options

  • sigma wave

the data arguments are strings and can be

  • the name of an existing wave (optionally including a path relative to the specified source folder),
  • the string representation of a constant numeric value,
  • a dimension specifier ("x", "y", "z" or "t") referring to the dimension scale of the intensity wave, or
  • an empty string if the corresponding axis should not be saved.

wave names can include a path relative to the specified source data folder. by default, the function looks in the folder specified by the sdfr argument.

Parameters
pathnamename of igor symbolic path to destination folder. prompt user if empty.
filenamerequested file name. prompt user if empty.
Note
the extension should include the symbols of the included parameters in the order "etpais". if the intensity wave contains a modulation function, ".modf" should be inserted before the extension. in interactive mode, igor tends to override the file extension with a standard one like ".txt".
Parameters
energyenergy specification. see description above.
thetatheta specification. see description above.
phiphi specification. see description above.
alphaalpha specification. see description above.
intensityname of intensity (or modulation) wave. this parameter is mandatory and must refer to an existing wave.
sigmasigma specification. see description above.
sdfrsource data folder reference. default: current data folder.
Returns
file name

Definition at line 89 of file pearl-pmsco-import.ipf.

◆ save_scan_helper()

static string save_scan_helper ( string  destname,
string  value,
wave  template,
dfref  destdfr,
string  wavenames 
)
static

helper function for save_pmsco_scan()

Definition at line 127 of file pearl-pmsco-import.ipf.