Changeset 4834 for trunk

Timestamp:

Mar 1, 2021 9:49:38 AM (2 years ago)

Author:

vondreele

Message:

change 'RBf' to 'RBVf' & 'RBRf' as appropriate.

Location:

trunk

Files:

• GSASIIobj.py (modified) (1 diff)
• GSASIIstrIO.py (modified) (2 diffs)
• GSASIIstrMath.py (modified) (4 diffs)

trunk/GSASIIobj.py

@@ -1927 +1927 @@
         'DebyeU' : 'Debye model Uiso',
         'RBV.*' : 'Vector rigid body parameter',
+        'RBVO([aijk])' : 'Vector rigid body orientation parameter \\1',
+        'RBVP([xyz])' : 'Vector rigid body \\1 position parameter',
+        'RBVf' : 'Vector rigid body site fraction',
+        'RBV([TLS])([123AB][123AB])' : 'Residue rigid body group disp. param.',
+        'RBVU' : 'Residue rigid body group Uiso param.',
         'RBRO([aijk])' : 'Residue rigid body orientation parameter \\1',
         'RBRP([xyz])' : 'Residue rigid body \\1 position parameter',
         'RBRTr;.*' : 'Residue rigid body torsion parameter',
+        'RBRf' : 'Residue rigid body site fraction',
         'RBR([TLS])([123AB][123AB])' : 'Residue rigid body group disp. param.',
         'RBRU' : 'Residue rigid body group Uiso param.',

trunk/GSASIIstrIO.py

@@ -1387 +1387 @@
             elif RB['Orient'][1] == 'V' and i not in fixAxis:
                 phaseVary += [name,]
-        name = pfx+'RB'+'f:'+str(iRB)+':'+rbid
+        name = pfx+'RB'+rbKey+'f:'+str(iRB)+':'+rbid
         phaseDict[name] = RB['AtomFrac'][0]
         if RB['AtomFrac'][1]:
@@ -3656 +3656 @@
         else:
             sigstr += 12*' '
-    name = pfx+'RBf:'+rbsx
+    name = pfx+rbfx+'f:'+rbsx
     namstr += '%12s'%('Frac')
     valstr += '%12.5f'%(parmDict[name])

trunk/GSASIIstrMath.py

@@ -92 +92 @@
                 RBObj['Orient'][0][i] = parmDict[pfx+po+rbsx]
             RBObj['Orient'][0] = G2mth.normQ(RBObj['Orient'][0])
-            RBObj['AtomFrac'][0] = parmDict[pfx+'RBf:'+rbsx]
+            RBObj['AtomFrac'][0] = parmDict[pfx+'RBVf:'+rbsx]
             TLS = RBObj['ThermalMotion']
             if 'T' in TLS[0]:
@@ -127 +127 @@
                 RBObj['Orient'][0][i] = parmDict[pfx+po+rbsx]                
             RBObj['Orient'][0] = G2mth.normQ(RBObj['Orient'][0])
-            RBObj['AtomFrac'][0] = parmDict[pfx+'RBf:'+rbsx]
+            RBObj['AtomFrac'][0] = parmDict[pfx+'RBRf:'+rbsx]
             TLS = RBObj['ThermalMotion']
             if 'T' in TLS[0]:
@@ -199 +199 @@
             atNum = AtLookup[atId]
             if parmDict[pfx+'Afrac:'+str(AtLookup[atId])]:
-                dFdvDict[pfx+'RBf:'+rbsx] += dFdvDict[pfx+'Afrac:'+str(atNum)]
+                dFdvDict[pfx+'RBVf:'+rbsx] += dFdvDict[pfx+'Afrac:'+str(atNum)]
             dx = 0.00001
             for iv in range(len(VModel['VectMag'])):
@@ -269 +269 @@
             atNum = AtLookup[atId]
             if parmDict[pfx+'Afrac:'+str(AtLookup[atId])]:
-                dFdvDict[pfx+'RBf:'+rbsx] += dFdvDict[pfx+'Afrac:'+str(atNum)]
+                dFdvDict[pfx+'RBRf:'+rbsx] += dFdvDict[pfx+'Afrac:'+str(atNum)]
             dx = 0.00001
             for i,name in enumerate(['RBRPx:','RBRPy:','RBRPz:']):