Changeset 3200

Timestamp:

Dec 21, 2017 11:50:09 AM (4 years ago)

Author:

vondreele

Message:

fix bugs in various exporters for cif & pdb files.
allow for missing SGDataSGFixed? parameter in SGPrint

Location:

trunk

Files:

• GSASIIspc.py (modified) (1 diff)
• exports/G2export_CIF.py (modified) (4 diffs)
• exports/G2export_PDB.py (modified) (2 diffs)

trunk/GSASIIspc.py

@@ -372 +372 @@
         SGTable - list of strings for each of the operations
     '''
-    if SGData['SGFixed']:       #inverses included in ops for cif fixed
+    if SGData.get('SGFixed',False):       #inverses included in ops for cif fixed
         Mult = len(SGData['SGCen'])*len(SGData['SGOps'])
     else:

trunk/exports/G2export_CIF.py

@@ -393 +393 @@
                 controls = self.OverallParms['Controls']
                 if controls['F**2']:
-                    thresh = 'F**2>%.1fu(F**2)'%(controls['minF/sig'])
+                    thresh = 'F**2>%.1fu(F**2)'%(controls['UsrReject']['minF/sig'])
                 else:
-                    thresh = 'F>%.1fu(F)'%(controls['minF/sig'])
+                    thresh = 'F>%.1fu(F)'%(controls['UsrReject']['minF/sig'])
                 WriteCIFitem(self.fp, '_reflns_threshold_expression', thresh)
             try:
@@ -1961 +1961 @@
             #    FormatInstProfile(histblk["Instrument Parameters"],histblk['hId'])
             #        +'\n'+FormatPhaseProfile(phasenam))
-            histblk = self.Histograms[hist]["Sample Parameters"]
+            if hist.startswith("PWDR"):
+                histblk = self.Histograms[hist]["Sample Parameters"]
+                WritePowderData(hist)
+            elif hist.startswith("HKLF"):
+                WriteSingleXtalData(hist)
             #writeCIFtemplate(histblk,'powder',histblk['InstrName']) # write powder template
-            WritePowderData(hist)
             #self.CloseFile()
             return
@@ -2395 +2398 @@
             AskFile='ask' # get a file name/directory to save in
             ): return
+        self.OpenFile()
         self._Exporter(event=event,histOnly=self.histnam[0])
 
@@ -2441 +2445 @@
             AskFile='ask' # get a file name/directory to save in
             ): return
+        self.OpenFile()
         self._Exporter(event=event,histOnly=self.histnam[0])
 

trunk/exports/G2export_PDB.py

@@ -106 +106 @@
             for chain in chains:
                 nres = len(seqList[chain])
-                nrec = (nres-1)/13+1
+                nrec = (nres-1)//13+1
                 iB = 0
                 for irec in range(nrec):
@@ -231 +231 @@
             if len(self.phasenam) > 1: # if more than one filename is included, add a phase #
                 self.filename = os.path.splitext(filename)[1] + "_" + str(i) + self.extension
-            fp = self.OpenFile()
             cx,ct,cs,cia = General['AtomPtrs']
             Cell = General['Cell'][1:7]