Changeset 5478

Timestamp:

Jan 17, 2023 7:31:50 AM (11 months ago)

Author:

vondreele

Message:

fixes to RMCProfile dat file prep
more updates to sp. harm stuff

Location:

trunk

Files:

• GSASIIlattice.py (modified) (1 diff)
• GSASIIphsGUI.py (modified) (2 diffs)
• GSASIIpwd.py (modified) (1 diff)
• GSASIIstrIO.py (modified) (4 diffs)

trunk/GSASIIlattice.py

@@ -2243 +2243 @@
     Key problem is noncubic RB symmetries in cubic site symmetries & vice versa.
     '''
-    cubicsigns = {'C(3,1)c':[-1,],'C(4,1)c':[1,1,],'C(6,1)c':[1,-1],'C(6,2)c':[1,-1],'C(7,1)c':[1,-1],'C(8,1)c':[1,1,1],
-        'C(9,1)c':[1,-1],'C(9,2)c':[1,-1],'C(10,1)c':[1,-1,-1],'C(10,2)c':[1,1,-1]}
-    cubicnames = {'C(3,1)c':['C(3,2)',],'C(4,1)c':['C(4,0)','C(4,4)'],'C(6,1)c':['C(6,0)','C(6,4)'],
-        'C(6,2)c':['C(6,2)','C(6,6)'],'C(7,1)c':['C(7,2)','C(7,6)'],'C(8,1)c':['C(8,0)','C(8,4)','C(8,8)'],
-        'C(9,1)c':['C(9,2)','C((9,6)'],'C(9,2)c':['C(9,4)','C(9,8)'],
-        'C(10,1)c':['C(10,0)','C(10,4)','C(10,8)'],'C(10,2)c':['C(10,2)','C(10,6)','C(10,10)']}
+    # cubicsigns = {'C(3,1)c':[-1,],'C(4,1)c':[1,1,],'C(6,1)c':[1,-1],'C(6,2)c':[1,-1],'C(7,1)c':[1,-1],'C(8,1)c':[1,1,1],
+    #     'C(9,1)c':[1,-1],'C(9,2)c':[1,-1],'C(10,1)c':[1,-1,-1],'C(10,2)c':[1,1,-1]}
+    # cubicnames = {'C(3,1)c':['C(3,2)',],'C(4,1)c':['C(4,0)','C(4,4)'],'C(6,1)c':['C(6,0)','C(6,4)'],
+    #     'C(6,2)c':['C(6,2)','C(6,6)'],'C(7,1)c':['C(7,2)','C(7,6)'],'C(8,1)c':['C(8,0)','C(8,4)','C(8,8)'],
+    #     'C(9,1)c':['C(9,2)','C((9,6)'],'C(9,2)c':['C(9,4)','C(9,8)'],
+    #     'C(10,1)c':['C(10,0)','C(10,4)','C(10,8)'],'C(10,2)c':['C(10,2)','C(10,6)','C(10,10)']}
     newNames = []
     newSgns = []

trunk/GSASIIphsGUI.py

@@ -5998 +5998 @@
             swapAdd.Bind(wx.EVT_BUTTON,OnAddSwap)
             swapBox.Add(swapAdd,0,WACV)
-            swapBox.Add(wx.StaticText(G2frame.FRMC,label=' Atom swap probabiities: '),0,WACV)
+            swapBox.Add(wx.StaticText(G2frame.FRMC,label=' Atom swap probabilities: '),0,WACV)
             mainSizer.Add(swapBox,0)        
             if len(RMCPdict['Swaps']):
@@ -11637 +11637 @@
                         shcSizer = wx.FlexGridSizer(0,9,5,5)
                         for item in RBObj['SHC'][iSh]:
-                            shcSizer.Add(wx.StaticText(RigidBodies,label=item))
+                            shcSizer.Add(wx.StaticText(RigidBodies,label='%2d*%s'%(RBObj['SHC'][iSh][item][1],item)))
                             shcSizer.Add(G2G.ValidatedTxtCtrl(RigidBodies,RBObj['SHC'][iSh][item],0,nDig=(8,5),
                                 typeHint=float,size=(70,-1),OnLeave=NewSHC))

trunk/GSASIIpwd.py

@@ -2989 +2989 @@
         fl.write('  > SAVE :: 100000\n')
         fl.write('  > UPDATE :: 100000\n')
-        if len(RMCPdict['Swap']):
-            fl.write('\n')
-            fl.write('SWAP_MULTI ::\n')
-            for swap in RMCPdict['Swap']:
-                try:
-                    at1 = Atseq.index(swap[0])
-                    at2 = Atseq.index(swap[1])
-                except ValueError:
-                    break
-                fl.write('  > SWAP_ATOMS :: %d %d %.2f\n'%(at1,at2,swap[2]))
+    if len(RMCPdict['Swaps']):
+        fl.write('\n')
+        fl.write('SWAP_MULTI ::\n')
+        for swap in RMCPdict['Swaps']:
+            try:
+                at1 = Atseq.index(swap[0])
+                at2 = Atseq.index(swap[1])
+            except ValueError:
+                break
+            fl.write('  > SWAP_ATOMS :: %d %d %.2f\n'%(at1,at2,swap[2]))
         
     if len(RMCPdict['FxCN']):

trunk/GSASIIstrIO.py

@@ -1057 +1057 @@
     '''
     def PrintSpnRBModel(RBModel):
-        pFile.write('Spinning RB name: %s no.atoms: %d No. times used: %d\n'%
-            (RBModel['RBname'],RBModel['Natoms'],RBModel['useCount']))
+        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)
@@ -1069 +1069 @@
         
     def PrintVecRBModel(RBModel):
-        pFile.write('Vector RB name: %s no.atoms: %d No. times used: %d\n'%
+        pFile.write('Vector RB name: %s no.atoms: %d, No. times used: %d\n'%
             (RBModel['RBname'],len(RBModel['rbTypes']),RBModel['useCount']))
         for i in WriteVecRBModel(RBModel):
@@ -1089 +1089 @@
                     rbVary.append(pid)
                 if Print:
-                    pFile.write('\Spinning rigid body model:\n')
+                    pFile.write('\nSpinning rigid body model:\n')
                     PrintSpnRBModel(rigidbodyDict['Spin'][item])
                     
@@ -1315 +1315 @@
                             for item in SHkeys[iBeg:iFin]:
                                 ptlbls += '%12s'%(item)
-                                ptstr += '%9.4f*%2.0f'%(SHC[item][0],SHC[item][1])
+                                ptstr += '%9.4f*%2d'%(SHC[item][0],SHC[item][1])
                                 ptref += '%12s'%(SHC[item][2])
                             pFile.write(ptlbls+'\n')