| 1 | #!/usr/bin/env python |
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| 2 | # -*- coding: utf-8 -*- |
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| 3 | ########### SVN repository information ################### |
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| 4 | # $Date: $ |
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| 5 | # $Author: $ |
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| 6 | # $Revision: -1 $ |
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| 7 | # $URL: https://subversion.xor.aps.anl.gov/pyGSAS/trunk/exports/G2export_CIF.py $ |
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| 8 | # $Id: G2export_CIF.py -1 $ |
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| 9 | ########### SVN repository information ################### |
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| 10 | '''Code to demonstrate how export routines are created |
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| 11 | ''' |
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| 12 | import os.path |
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| 13 | import GSASIIpath |
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| 14 | GSASIIpath.SetVersionNumber("$Revision: -1 $") |
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| 15 | import GSASIIIO as G2IO |
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| 16 | #import GSASIIgrid as G2gd |
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| 17 | import GSASIIstrIO as G2stIO |
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| 18 | #import GSASIImath as G2mth |
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| 19 | import GSASIIlattice as G2lat |
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| 20 | import GSASIIspc as G2spc |
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| 21 | #import GSASIIphsGUI as G2pg |
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| 22 | #import GSASIIstrMain as G2stMn |
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| 23 | |
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| 24 | class ExportPhaseShelx(G2IO.ExportBaseclass): |
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| 25 | '''Used to create a SHELX .ins file for a phase |
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| 26 | |
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| 27 | :param wx.Frame G2frame: reference to main GSAS-II frame |
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| 28 | ''' |
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| 29 | def __init__(self,G2frame): |
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| 30 | super(self.__class__,self).__init__( # fancy way to say <parentclass>.__init__ |
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| 31 | G2frame=G2frame, |
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| 32 | formatName = 'SHELX', |
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| 33 | extension='.ins', |
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| 34 | longFormatName = 'Export phase as SHELX .ins file' |
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| 35 | ) |
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| 36 | self.exporttype = ['phase'] |
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| 37 | self.multiple = True |
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| 38 | |
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| 39 | def Exporter(self,event=None): |
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| 40 | '''Export as a SHELX .ins file |
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| 41 | ''' |
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| 42 | # the export process starts here |
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| 43 | # load all of the tree into a set of dicts |
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| 44 | self.loadTree() |
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| 45 | # create a dict with refined values and their uncertainties |
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| 46 | self.loadParmDict() |
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| 47 | if self.SetupExport(event, # set export parameters |
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| 48 | AskFile=True |
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| 49 | ): return |
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| 50 | for phasenam in self.phasenam: |
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| 51 | phasedict = self.Phases[phasenam] # pointer to current phase info |
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| 52 | i = self.Phases[phasenam]['pId'] |
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| 53 | if len(self.phasenam) > 1: # if more than one filename is included, add a phase # |
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| 54 | nam,ext = os.path.splitext(self.filename) |
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| 55 | fil = nam+"_"+str(i)+ext |
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| 56 | else: |
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| 57 | fil = self.filename |
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| 58 | fp = self.OpenFile(fil) |
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| 59 | self.Write("TITL from "+str(self.G2frame.GSASprojectfile)+" phase "+str(phasenam)) |
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| 60 | # get cell parameters |
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| 61 | pfx = str(phasedict['pId'])+'::' |
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| 62 | A,sigA = G2stIO.cellFill(pfx,phasedict['General']['SGData'],self.parmDict,self.sigDict) |
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| 63 | #cellSig = G2stIO.getCellEsd(pfx, |
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| 64 | # phasedict['General']['SGData'],A, |
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| 65 | # self.OverallParms['Covariance']) # returns 7 vals, includes sigVol |
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| 66 | #cellList = G2lat.A2cell(A) + (G2lat.calc_V(A),) |
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| 67 | # write out cell parameters with dummy (0.5A) wavelength |
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| 68 | self.Write("CELL 0.5 {:.5f} {:.5f} {:.5f} {:.3f} {:.3f} {:.3f}".format(*G2lat.A2cell(A))) |
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| 69 | |
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| 70 | |
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| 71 | self.CloseFile() |
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| 72 | print('Phase '+str(phasenam)+' written to file '+str(fil)) |
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