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

Copyright

2018 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

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

pathname	name of a symbolic path
filename	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 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

pathname	name of igor symbolic path to destination folder. prompt user if empty.
filename	requested 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_modulation	select 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

pathname	name of igor symbolic path. can be empty (path is taken from filename argument).
filename	file 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

pathname	name of igor symbolic path to destination folder. prompt user if empty.
filename	requested 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

energy	energy specification. see description above.
theta	theta specification. see description above.
phi	phi specification. see description above.
alpha	alpha specification. see description above.
intensity	name of intensity (or modulation) wave. this parameter is mandatory and must refer to an existing wave.
sigma	sigma specification. see description above.
sdfr	source 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.