Changeset 1115 for trunk/exports/G2export_shelx.py
- Timestamp:
- Oct 18, 2013 4:00:32 PM (9 years ago)
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
-
trunk/exports/G2export_shelx.py
r1102 r1115 26 26 super(self.__class__,self).__init__( # fancy way to say <parentclass>.__init__ 27 27 G2frame=G2frame, 28 formatName = 'SHELX ',28 formatName = 'SHELX .ins', 29 29 extension='.ins', 30 30 longFormatName = 'Export phase as SHELX .ins file' … … 38 38 import re 39 39 # the export process starts here 40 self.InitExport(event) 40 41 # load all of the tree into a set of dicts 41 42 self.loadTree() 42 43 # create a dict with refined values and their uncertainties 43 44 self.loadParmDict() 44 if self.SetupExport(event, # set export parameters 45 AskFile=True 46 ): return 45 if self.ExportSelect( # set export parameters 46 AskFile=True): return 47 47 for phasenam in self.phasenam: 48 48 phasedict = self.Phases[phasenam] # pointer to current phase info … … 56 56 # title line 57 57 self.Write("TITL from "+str(self.G2frame.GSASprojectfile)+", phase "+str(phasenam)) 58 # get & write cell parameters 59 pfx = str(phasedict['pId'])+'::' 60 A,sigA = G2stIO.cellFill(pfx,phasedict['General']['SGData'],self.parmDict,self.sigDict) 61 self.Write("CELL 0.5 {:.5f} {:.5f} {:.5f} {:.3f} {:.3f} {:.3f}".format(*G2lat.A2cell(A))) 58 # get & write cell parameters 59 cell,sig = self.GetCell(phasenam) 60 self.Write("CELL 0.5 {:.5f} {:.5f} {:.5f} {:.3f} {:.3f} {:.3f}".format(*cell[:6])) 62 61 # Shelx lattice number 63 62 lattnum = {'P':1,'I':2,'R':2,'F':3,'A':4,'B':5,'C':6}.get(phasedict['General']['SGData']['SGLatt'],0)
Note: See TracChangeset
for help on using the changeset viewer.