Changeset 4824 for trunk/GSASIIstrIO.py

Timestamp:

Feb 20, 2021 2:44:46 PM (2 years ago)

Author:

vondreele

Message:

add new refinable RB parameter for atom site fraction - always there; can be used in constraints.. Available for residue & vector style RBs
fixes to delete RB routines
fixes to RB naming when adding RB to structure
Implement use of view position for new RB origin

File:

• trunk/GSASIIstrIO.py (modified) (5 diffs)

trunk/GSASIIstrIO.py

@@ -1192 +1192 @@
             
     def PrintRBObjects(resRBData,vecRBData):
-        
+                
         def PrintRBThermals():
             tlstr = ['11','22','33','12','13','23']
@@ -1228 +1228 @@
                 pFile.write('Orientation angle,vector: %10.3f %10.4f %10.4f %10.4f Refine? %s\n'%
                     (Angle,Qrijk[1],Qrijk[2],Qrijk[3],RB['Orient'][1]))
+                pFile.write('Atom site frac: %10.3f Refine? %s\n'%(RB['AtomFrac'][0],RB['AtomFrac'][1]))
                 Torsions = RB['Torsions']
                 if len(Torsions):
@@ -1244 +1245 @@
                 pFile.write('Orientation angle,vector: %10.3f %10.4f %10.4f %10.4f Refine? %s\n'%
                     (Angle,Qrijk[1],Qrijk[2],Qrijk[3],RB['Orient'][1]))
+                pFile.write('Atom site frac: %10.3f Refine? %s\n'%(RB['AtomFrac'][0],RB['AtomFrac'][1]))
                 PrintRBThermals()
                 
@@ -1382 +1384 @@
             elif RB['Orient'][1] == 'V' and i not in fixAxis:
                 phaseVary += [name,]
+        name = pfx+'RB'+'f:'+str(iRB)+':'+rbid
+        phaseDict[name] = RB['AtomFrac'][0]
+        if RB['AtomFrac'][1]:
+            phaseVary += [name,]
+                
     def MakeRBThermals(rbKey,phaseVary,phaseDict):
         rbid = str(rbids.index(RB['RBId']))
@@ -3646 +3653 @@
         else:
             sigstr += 12*' '
+    name = pfx+'RBf:'+rbsx
+    namstr += '%12s'%('Frac')
+    valstr += '%12.5f'%(parmDict[name])
+    if name in sigDict:
+        sigstr += '%12.5f'%(sigDict[name])
+    else:
+        sigstr += 12*' '
     return (namstr,valstr,sigstr)