Changeset 3200
- Timestamp:
- Dec 21, 2017 11:50:09 AM (5 years ago)
- Location:
- trunk
- Files:
-
- 3 edited
Legend:
- Unmodified
- Added
- Removed
-
trunk/GSASIIspc.py
r3197 r3200 372 372 SGTable - list of strings for each of the operations 373 373 ''' 374 if SGData ['SGFixed']: #inverses included in ops for cif fixed374 if SGData.get('SGFixed',False): #inverses included in ops for cif fixed 375 375 Mult = len(SGData['SGCen'])*len(SGData['SGOps']) 376 376 else: -
trunk/exports/G2export_CIF.py
r3136 r3200 393 393 controls = self.OverallParms['Controls'] 394 394 if controls['F**2']: 395 thresh = 'F**2>%.1fu(F**2)'%(controls[' minF/sig'])395 thresh = 'F**2>%.1fu(F**2)'%(controls['UsrReject']['minF/sig']) 396 396 else: 397 thresh = 'F>%.1fu(F)'%(controls[' minF/sig'])397 thresh = 'F>%.1fu(F)'%(controls['UsrReject']['minF/sig']) 398 398 WriteCIFitem(self.fp, '_reflns_threshold_expression', thresh) 399 399 try: … … 1961 1961 # FormatInstProfile(histblk["Instrument Parameters"],histblk['hId']) 1962 1962 # +'\n'+FormatPhaseProfile(phasenam)) 1963 histblk = self.Histograms[hist]["Sample Parameters"] 1963 if hist.startswith("PWDR"): 1964 histblk = self.Histograms[hist]["Sample Parameters"] 1965 WritePowderData(hist) 1966 elif hist.startswith("HKLF"): 1967 WriteSingleXtalData(hist) 1964 1968 #writeCIFtemplate(histblk,'powder',histblk['InstrName']) # write powder template 1965 WritePowderData(hist)1966 1969 #self.CloseFile() 1967 1970 return … … 2395 2398 AskFile='ask' # get a file name/directory to save in 2396 2399 ): return 2400 self.OpenFile() 2397 2401 self._Exporter(event=event,histOnly=self.histnam[0]) 2398 2402 … … 2441 2445 AskFile='ask' # get a file name/directory to save in 2442 2446 ): return 2447 self.OpenFile() 2443 2448 self._Exporter(event=event,histOnly=self.histnam[0]) 2444 2449 -
trunk/exports/G2export_PDB.py
r3136 r3200 106 106 for chain in chains: 107 107 nres = len(seqList[chain]) 108 nrec = (nres-1)/ 13+1108 nrec = (nres-1)//13+1 109 109 iB = 0 110 110 for irec in range(nrec): … … 231 231 if len(self.phasenam) > 1: # if more than one filename is included, add a phase # 232 232 self.filename = os.path.splitext(filename)[1] + "_" + str(i) + self.extension 233 fp = self.OpenFile()234 233 cx,ct,cs,cia = General['AtomPtrs'] 235 234 Cell = General['Cell'][1:7]
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