Changeset 760

Timestamp:

Sep 20, 2012 9:58:16 PM (11 years ago)

Author:

toby

Message:

try to deal with unrecognized space group symbols

Location:

trunk

Files:

• GSASII.py (modified) (1 diff)
• GSASIIIO.py (modified) (3 diffs)
• GSASIIspc.py (modified) (3 diffs)
• imports/G2phase_CIF.py (modified) (1 diff)

trunk/GSASII.py

@@ -385 +385 @@
                         #                 +' with format '+ rd.formatName)
                         continue
-                    if flag: break # success reading
+                    if flag:
+                        if rd.warnings:
+                            self.ErrorDialog('Read Warning','The '+ rd.formatName+
+                                             ' reader reported a warning message:\n\n'+
+                                             rd.warnings)
+                        break # success reading
                 else:
                     self.ErrorDialog('Read Error','No reader is able to read from file '+filename+msg)

trunk/GSASIIIO.py

@@ -735 +735 @@
             SpGrp = EXPphase[key][:15].strip()
             E,SGData = G2spc.SpcGroup(SpGrp)
+            if E:
+                E,SGData = G2spc.SpcGroup('P 1') # unlikely to need this
         elif 'OD    ' in key:
             SHdata = EXPphase[key].split() # may not have all 9 values
@@ -830 +832 @@
             SpGrp = S[55:65]
             E,SGData = G2spc.SpcGroup(SpGrp)
+            # space group processing failed, try to look up name in table
+            if E:
+                SpGrpNorm = G2spc.StandardizeSpcName(SpGrp)
+                if SpGrp:
+                    E,SGData = G2spc.SpcGroup(SpGrp)
             while E:
                 print G2spc.SGErrors(E)
@@ -1088 +1095 @@
         self.strictExtension = strictExtension
         self.warnings = ''
-        self.errors = ''
         # used for readers that will use multiple passes to read
         # more than one data block

trunk/GSASIIspc.py

@@ -881 +881 @@
     #returns the thermal motion tensor U from Uij as numpy array
     return np.array([[Uij[0],Uij[3],Uij[4]],[Uij[3],Uij[1],Uij[5]],[Uij[4],Uij[5],Uij[2]]])
+
+def StandardizeSpcName(spcgroup):
+    '''Accept a spacegroup name where spaces may have not been used
+    in the names according to the GSAS convention (spaces between symmetry
+    for each axis) and return the space group name as used in GSAS
+    '''
+    rspc = spcgroup.replace(' ','').upper()
+    # deal with rhombohedral and hexagonal setting designations
+    rhomb = ''
+    if rspc[-1:] == 'R':
+        rspc = rspc[:-1]
+        rhomb = ' R'
+    if rspc[-1:] == 'H': # hexagonal is assumed and thus can be ignored
+        rspc = rspc[:-1]
+    # look for a match in the spacegroup lists
+    for i in spglist.values():
+        for spc in i:
+            if rspc == spc.replace(' ','').upper():
+                return spc + rhomb
+    # how about the post-2002 orthorhombic names?
+    for i,spc in sgequiv_2002_orthorhombic:
+        if rspc == i.replace(' ','').upper():
+            return spc
+    # not found
+    return ''
+
     
 '''A dictionary of space groups as ordered and named in the pre-2002 International 
@@ -925 +951 @@
         ),
     'Cmmm':('C 2 2 21','C 2 2 2','C m m 2','C m c 21','C c c 2','C m 2 m','C 2 m m',
-        'C m 2 a','C 2 m b','C 2 c m','C c 2 m','C 2 c m','C c 2 m',
+        'C m 2 a','C 2 m b','C 2 c m','C c 2 m','C 2 c m','C c 2 m', # check: C c 2 m & C c 2 m twice
         'C m c a','C m m m','C c c m','C m m a','C c c a','C m c m',),
     'Immm':('I 2 2 2','I 21 21 21','I m m m',
@@ -936 +962 @@
     'Fmmm':('F 2 2 2','F m m m', 'F d d d',
         'F m m 2','F m 2 m','F 2 m m',
-        'F d d 2','F d 2 d','F d 2 d',),
+        'F d d 2','F d 2 d','F 2 d d',),
     'P4/mmm':('P 4','P 41','P 42','P 43','P -4','P 4/m','P 42/m','P 4/n','P 42/n',
         'P 4 2 2','P 4 21 2','P 41 2 2','P 41 21 2','P 42 2 2',

trunk/imports/G2phase_CIF.py

@@ -126 +126 @@
                 blknm = str_blklist[selblk]
                 blk = cf[str_blklist[selblk]]
+                E = True
                 SpGrp = blk.get("_symmetry_space_group_name_H-M")
-                if SpGrp:
-                     E,SGData = G2spc.SpcGroup(SpGrp)
+                # try normalizing the space group, see if we can pick the space group out of a table
+                SpGrpNorm = G2spc.StandardizeSpcName(SpGrp)
+                if SpGrpNorm:
+                    E,SGData = G2spc.SpcGroup(SpGrpNorm)
+                # nope, try the space group "out of the Box"
+                if E and SpGrp:
+                    E,SGData = G2spc.SpcGroup(SpGrp)
                 if E:
-                    self.warnings += ' ERROR in space group symbol '+SpGrp
-                    self.warnings += ' N.B.: make sure spaces separate axial fields in symbol' 
+                    self.warnings += 'ERROR in space group symbol '+SpGrp
+                    self.warnings += '\nAre there spaces separating axial fields?\n\nError msg: '
                     self.warnings += G2spc.SGErrors(E)
-                else:
-                    self.Phase['General']['SGData'] = SGData
+                    SGData = G2IO.SGData # P 1
+                self.Phase['General']['SGData'] = SGData
                 # cell parameters
                 cell = []