Changeset 5520 for trunk/GSASIIstrIO.py

Timestamp:

Mar 23, 2023 1:03:34 PM (2 years ago)

Author:

vondreele

Message:

New version of spinning RBs - radius is now a parameter of each shell. all appear to work

File:

• trunk/GSASIIstrIO.py (modified) (10 diffs)

trunk/GSASIIstrIO.py ¶

@@ -1059 +1059 @@
         pFile.write('Spinning RB name: %s atom type: %s, no.atoms: %d, No. times used: %d\n'%
             (RBModel['RBname'],RBModel['atType'],RBModel['Natoms'],RBModel['useCount']))
-        for i in WriteSpnRBModel(RBModel):
-            pFile.write(i)
 
     def PrintResRBModel(RBModel):
@@ -1083 +1081 @@
         for irb,item in enumerate(rbIds['Spin']):
             if rigidbodyDict['Spin'][item]['useCount']:
-                RBradius = rigidbodyDict['Spin'][item]['radius']
-                pid = '::RBS;0:'+str(irb)
-                rbDict[pid] = RBradius[0]
-                if RBradius[1]:
-                    rbVary.append(pid)
                 if Print:
                     pFile.write('\nSpinning rigid body model:\n')
@@ -1132 +1125 @@
         pFile.write(sigstr+'\n')
 
-    def PrintRBSpnandSig(SpinRB,SpinSig):
-        pFile.write('\n Spinning radius for %s:\n'%SpinRB['RBname'])
-        namstr = '  names :'
-        valstr = '  values:'
-        sigstr = '  esds  :'
-        for i,[val,sig] in enumerate(zip(SpinRB['radius'],SpinSig)):
-            namstr += '%12s'%('Spin '+str(i))
-            valstr += '%12.4f'%(val)
-            if sig:
-                sigstr += '%12.4f'%(sig)
-            else:
-                sigstr += 12*' '
-        pFile.write(namstr+'\n')
-        pFile.write(valstr+'\n')
-        pFile.write(sigstr+'\n')        
-        
     RBIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[],'Spin':[]})  #these are lists of rbIds
-    if not RBIds['Vector'] and not RBIds['Spin']:
+    if not RBIds['Vector']:
         return
     for irb,item in enumerate(RBIds['Vector']):
@@ -1160 +1137 @@
                     VectSig.append(sigDict[name])
             PrintRBVectandSig(rigidbodyDict['Vector'][item],VectSig)    
-    for irb,item in enumerate(RBIds['Spin']):
-        if rigidbodyDict['Spin'][item]['useCount']:
-            SpinSig = []
-            name = '::RBS;'+str(0)+':'+str(irb)
-            if name in sigDict:
-                SpinSig.append(sigDict[name])
-                
-            
-            PrintRBSpnandSig(rigidbodyDict['Spin'][item],SpinSig)    
         
 ################################################################################
@@ -1343 +1311 @@
                         iFin = min(iBeg+6,nCoeff)
                         for block in range(nBlock):
-                            ptlbls = ' names :'
-                            ptstr =  ' values:'
-                            ptref =  ' refine:'
+                            if not block:
+                                ptlbls = ' names :%12s'%'Radius'
+                                ptstr =  ' values:%12.4f'%RB['Radius'][ish][0]
+                                ptref =  ' refine:%12s'%RB['Radius'][ish][1]                               
+                            else:
+                                ptlbls = ' names :'
+                                ptstr =  ' values:'
+                                ptref =  ' refine:'
                             for item in SHkeys[iBeg:iFin]:
                                 ptlbls += '%12s'%(item)
@@ -1592 +1565 @@
                 continue
             rbid = str(rbids.index(RB['RBId'][ish]))
+            name = '%sRBSSh;%d;Radius:%s:%s'%(pfx,ish,iAt,rbid)
+            phaseDict[name] = RB['Radius'][ish][0]
+            if RB['Radius'][ish][1]:
+                phaseVary += [name,]
             pfxRB = '%sRBSSh;%d;'%(pfx,ish)
             for i,shcof in enumerate(Shcof):
@@ -2569 +2546 @@
                         jrb = SRBIds.index(RBObj['RBId'][ish])  #spin rb no.
                         rbsx = ':%d:%d'%(iAt,jrb)
-                        pFile.write(' Spin rigid body parameters:\n')
-                        PrintRBObjPOAndSig('RBS',rbsx)
+                        pFile.write(' Spin rigid body parameters for at. no. %d; shell %d:\n'%(iAt,ish))
+                        if not ish:
+                            PrintRBObjPOAndSig('RBS',rbsx[1:])  #skip leading ':'
                         PrintRBObjSHCAndSig('RBSSh;%d;'%ish,RBObj['SHC'][ish],rbsx)
             atomsSig = {}
@@ -4202 +4180 @@
         if name in sigDict:
             sigstr += '%12.4f'%(sigDict[name])
+        else:
+            sigstr += 12*' '
     out.append(namstr+'\n')
     out.append(valstr+'\n')
@@ -4212 +4192 @@
     '''
     out = []
-    namstr = '  names :'
-    valstr = '  values:'
+    name = pfx+rbfx+'Radius'+rbsx
+    namstr = '  names :%12s'%'Radius'
+    valstr = '  values:%12.4f'%parmDict[name]
     sigstr = '  esds  :'
+    if name in sigDict:
+        sigstr += '%12.4f'%sigDict[name]
+        [name]
+    else:
+        sigstr += 12*' '
     out.append(' Sp.harm.:\n')
     for item in SHC:
@@ -4222 +4208 @@
         if name in sigDict:
             sigstr += '%12.4f'%(sigDict[name])
+        else:
+            sigstr += 12*' '
     out.append(namstr+'\n')
     out.append(valstr+'\n')
     out.append(sigstr+'\n')
-    return out
-
-def WriteSpnRBModel(RBModel,sigDict={},irb=None):
-    '''Write description of a spinning rigid body. Code here to make usable from G2export_CIF
-    '''
-    out = ' Radius: %10.3f refine? %s\n'%(RBModel['radius'][0],RBModel['radius'][1])    
     return out