add pearl-pmsco-import.ipf file (required by angle scan panel)
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pearl/pearl-pmsco-import.ipf
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196
pearl/pearl-pmsco-import.ipf
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#pragma rtGlobals=3 // Use modern global access method and strict wave access.
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#pragma IgorVersion = 6.2
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#pragma ModuleName = PearlPmscoImport
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// copyright (c) 2018 Paul Scherrer Institut
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//
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// Licensed under the Apache License, Version 2.0 (the "License");
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// you may not use this file except in compliance with the License.
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// You may obtain a copy of the License at
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// http:///www.apache.org/licenses/LICENSE-2.0
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//
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// Please acknowledge the use of this code.
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/// @file
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/// @brief data import/export procedures for multiple scattering calculations.
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/// @ingroup ArpesPackage
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///
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///
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///
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/// @author matthias muntwiler, matthias.muntwiler@psi.ch
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///
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/// @copyright 2018 Paul Scherrer Institut @n
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/// Licensed under the Apache License, Version 2.0 (the "License"); @n
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/// you may not use this file except in compliance with the License. @n
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/// You may obtain a copy of the License at
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/// http://www.apache.org/licenses/LICENSE-2.0
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///
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/// @namespace PearlPmscoImport
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/// @brief data import/export procedures for multiple scattering calculations.
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///
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/// PearlPmscoImport is declared in @ref pearl-pmsco-import.ipf.
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/// save waves in a PMSCO scan data file.
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///
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/// @warning experimental. this function is work in progress.
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///
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/// cases
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/// - phd scan: separate energy, theta, phi, alpha, intensity waves
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/// - hemi scan: separate energy, theta, phi, intensity waves
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/// - polar/azi scan: intensity wave, angle is in x scale
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///
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/// options
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/// - sigma wave
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///
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/// the data arguments are strings and can be
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/// @arg the name of an existing wave
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/// (optionally including a path relative to the specified source folder),
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/// @arg the string representation of a constant numeric value,
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/// @arg a dimension specifier ("x", "y", "z" or "t")
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/// referring to the dimension scale of the intensity wave, or
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/// @arg an empty string if the corresponding axis should not be saved.
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///
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/// wave names can include a path relative to the specified source data folder.
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/// by default, the function looks in the folder specified by the sdfr argument.
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///
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/// @param pathname name of igor symbolic path to destination folder.
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/// prompt user if empty.
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///
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/// @param filename requested file name.
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/// prompt user if empty.
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/// @note the extension should include the symbols of
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/// the included parameters in the order "etpais".
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/// if the intensity wave contains a modulation function,
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/// ".modf" should be inserted before the extension.
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/// in interactive mode, igor tends to override the file extension
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/// with a standard one like ".txt".
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///
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/// @param energy energy specification. see description above.
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///
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/// @param theta theta specification. see description above.
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///
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/// @param phi phi specification. see description above.
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///
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/// @param alpha alpha specification. see description above.
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///
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/// @param intensity name of intensity (or modulation) wave.
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/// this parameter is mandatory and must refer to an existing wave.
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///
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/// @param sigma sigma specification. see description above.
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///
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/// @param sdfr source data folder reference.
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/// default: current data folder.
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///
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/// @return file name
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///
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function /s pmsco_save_scan(pathname, filename, energy, theta, phi, alpha, intensity, sigma, [sdfr])
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string pathname
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string filename
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string energy
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string theta
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string phi
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string alpha
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string intensity
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string sigma
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dfref sdfr
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//string fileext
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//fileext = StringFromList(ItemsInList(filename, ".") - 1, filename, ".")
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dfref savedf = GetDataFolderDFR()
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dfref tempdf = NewFreeDataFolder()
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if (ParamIsDefault(sdfr))
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dfref sdfr = savedf
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endif
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SetDataFolder sdfr
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wave w_intensity = $intensity
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string wavenames = ""
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wavenames = save_scan_helper("w_energy", energy, w_intensity, tempdf, wavenames)
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wavenames = save_scan_helper("w_theta", theta, w_intensity, tempdf, wavenames)
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wavenames = save_scan_helper("w_phi", phi, w_intensity, tempdf, wavenames)
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wavenames = save_scan_helper("w_alpha", alpha, w_intensity, tempdf, wavenames)
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wavenames = save_scan_helper("w_intensity", intensity, w_intensity, tempdf, wavenames)
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wavenames = save_scan_helper("w_sigma", sigma, w_intensity, tempdf, wavenames)
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setdatafolder tempdf
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save /b /g /m="\n" /p=$pathname wavenames as filename
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setdatafolder savedf
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end
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/// helper function for save_pmsco_scan()
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///
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static function /s save_scan_helper(destname, value, template, destdfr, wavenames)
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string destname
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string value
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wave template
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dfref destdfr
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string wavenames
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variable err = 0
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if (strlen(value) > 0)
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if (exists(value) == 1)
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duplicate $value, destdfr:$destname
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wave /sdfr=destdfr w=$destname
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else
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duplicate template, destdfr:$destname
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wave /sdfr=destdfr w=$destname
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variable numval = str2num(value)
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string msg
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if (numtype(numval) == 0)
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w = numval
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//elseif (cmpstr(value[0,0], "%") == 0)
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else
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strswitch(value)
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case "x":
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w = DimOffset(template, 0) + DimDelta(template, 0) * p
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break
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case "y":
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w = DimOffset(template, 1) + DimDelta(template, 1) * q
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break
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case "z":
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w = DimOffset(template, 2) + DimDelta(template, 2) * r
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break
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case "t":
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w = DimOffset(template, 3) + DimDelta(template, 3) * s
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break
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default:
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err = 1
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sprintf msg, "invalid %s argument", StringFromList(1, destname, "_")
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endswitch
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endif
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endif
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if (err == 0)
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wavenames = AddListItem(destname, wavenames, ";", inf)
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variable npts = DimSize(w, 0) * max(DimSize(w, 1), 1) * max(DimSize(w, 2), 1) * max(DimSize(w, 3), 1)
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Redimension /n=(npts) w
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else
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abort msg
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endif
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endif
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return wavenames
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end
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/// load an xyz cluster file
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///
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/// load an xyz cluster file into the current data folder
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/// the wave names are at (atom types), xx, yy, and zz.
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/// at is a text wave containing chemical symbols.
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/// existing waves are overwritten.
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///
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/// @param pathname name of igor symbolic path. can be empty (path is taken from filename argument).
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///
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/// @param filename file system path. can be empty (will open dialog).
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///
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function /s pmsco_load_xyz(pathname, filename)
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string pathname
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string filename
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string cis = "N=at;N=xx;N=yy;N=zz;"
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LoadWave /A /B=cis /J /K=0 /L={0, 2, 0, 0, 0} /V={" ", " ", 0, 0} /O /P=$pathname filename
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wave /t at
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at = unpadstring(at, 32)
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end
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