Changeset 2289

Timestamp:

May 25, 2016 9:29:51 AM (7 years ago)

Author:

vondreele

Message:

fixed interpretation of space group symbols with :1/2 at end indicating setting (in some cif files)
change naming of image integration PWDR names to have zero filled frame numbers (default= '000')
fix handling of constrained Uisos in Shelx ins/res files

Location:

trunk

Files:

• GSASIIIO.py (modified) (1 diff)
• GSASIIspc.py (modified) (1 diff)
• imports/G2phase_INS.py (modified) (3 diffs)

trunk/GSASIIIO.py

@@ -898 +898 @@
                     nOcc += 1
                 item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
-            if nOcc:
-                Aname += '(%d)'%(nOcc)
+            Aname += '(%03d)'%(nOcc)
         Sample = G2pdG.SetDefaultSample()
         Sample['Gonio. radius'] = data['distance']

trunk/GSASIIspc.py

@@ -69 +69 @@
     SysSym = ('triclinic','monoclinic','orthorhombic','tetragonal','rhombohedral','trigonal','hexagonal','cubic')
     SGData = {}
-    SGSymbol = SGSymbol.replace(':',' ')    #get rid of ':' in R space group symbols from some cif files
+    if ':R' in SGSymbol:
+        SGSymbol = SGSymbol.replace(':',' ')    #get rid of ':' in R space group symbols from some cif files
+    SGSymbol = SGSymbol.split(':')[0]   #remove :1/2 setting symbol from some cif files
     SGInfo = pyspg.sgforpy(SGSymbol)
     SGData['SpGrp'] = SGSymbol.strip().lower().capitalize()

trunk/imports/G2phase_INS.py

@@ -32 +32 @@
             extensionlist=('.ins','.INS','.res','.RES'),
             strictExtension=True,
-            formatName = 'SHELX ins,res',
+            formatName = 'SHELX ins, res',
             longFormatName = 'SHELX input (*.ins, *.res) file import'
             )
@@ -107 +107 @@
                 aTypes = S[4:].split()
                 if 'H' in aTypes:
-                    self.warnings += '\nHydrogen atoms found; consider replacing them with stereochemically tied ones.'
+                    self.warnings += '\n\nHydrogen atoms found; consider replacing them with stereochemically tied ones'
+                    self.warnings += '\nas Shelx constraints & HFIX commands are ignored.'
                     self.warnings += "\nDo 'Edit/Insert H atoms' in this phase's Atoms tab after deleting the old ones."
             elif S[0] == 'Q':
@@ -127 +128 @@
                     IA = 'I'
                     Uiso = float(AtRec[6])
-                    if Uiso < 0.:
+                    if Uiso < 0. or Uiso > 1.0:
                         Uiso = 0.025
                     Uij = [0. for i in range(6)]