Changeset 1011 for trunk/GSASIIphsGUI.py

Timestamp:

Jul 25, 2013 6:04:52 PM (10 years ago)

Author:

vondreele

Message:

fix updates of atom parms when RB parms are modified.
Edit Pawley tutorials

File:

• trunk/GSASIIphsGUI.py (modified) (7 diffs)

trunk/GSASIIphsGUI.py

@@ -3147 +3147 @@
             RBObj = Indx[Obj.GetId()]
             val = Obj.GetValue()
+            Ttype = 'A'
             if val == 'Uiso':
+                Ttype = 'I'
                 RBObj['ThermalMotion'][0] = 'Uiso'
             elif val == 'T':
@@ -3156 +3158 @@
                 RBObj['ThermalMotion'][0] = 'TLS'
             wx.CallAfter(FillRigidBodyGrid,True)
-            #need to set atom I/A here & update Uiso/Uij
+            if val != 'None':
+                cia = data['General']['AtomPtrs'][3]
+                for i,id in enumerate(RBObj['Ids']):
+                    data['Atoms'][AtLookUp[id]][cia] = Ttype
             G2plt.PlotStructure(G2frame,data)
             
-        def ThermDataSizer(RBObj):
+        def ThermDataSizer(RBObj,rbType):
             
             def OnThermval(event):
@@ -3170 +3175 @@
                     pass
                 Obj.SetValue('%8.4f'%(RBObj['ThermalMotion'][1][item]))
-                #need to update atom Uiso/Uij here!
+                Cart = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,rbType)[1]
+                Uout = G2mth.UpdateRBUIJ(Bmat,Cart,RBObj)
+                cia = data['General']['AtomPtrs'][3]
+                for i,id in enumerate(RBObj['Ids']):
+                    if Uout[i][0] == 'I':
+                        data['Atoms'][AtLookUp[id]][cia+1] = Uout[i][1]
+                    else:
+                        data['Atoms'][AtLookUp[id]][cia+2:cia+8] = Uout[i][2:8]
                 G2plt.PlotStructure(G2frame,data)
                 
@@ -3358 +3370 @@
             resrbSizer.Add(thermSizer)
             if RBObj['ThermalMotion'][0] != 'None':
-                resrbSizer.Add(ThermDataSizer(RBObj))
+                resrbSizer.Add(ThermDataSizer(RBObj,'Residue'))
             return resrbSizer
             
@@ -3398 +3410 @@
             vecrbSizer.Add(thermSizer)
             if RBObj['ThermalMotion'][0] != 'None':
-                vecrbSizer.Add(ThermDataSizer(RBObj))
+                vecrbSizer.Add(ThermDataSizer(RBObj,'Vector'))
             return vecrbSizer                
         
@@ -3861 +3873 @@
         
     def OnGlobalResRBTherm(event):
+        AtLookUp = G2mth.FillAtomLookUp(data['Atoms'])
         RBObjs = data['RBModels']['Residue']
         names = ['None','Uiso','T','TL','TLS']
+        cia = data['General']['AtomPtrs'][3]
         dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue thermal motion model',names)
         if dlg.ShowModal() == wx.ID_OK:
             sel = dlg.GetSelection()
             parm = names[sel]
-        for rbObj in RBObjs:
-            rbObj['ThermalMotion'][0] = parm
+            Ttype = 'A'
+            if parm == 'Uiso':
+                Ttype = 'I'        
+            for rbObj in RBObjs:
+                rbObj['ThermalMotion'][0] = parm
+                if parm != 'None':
+                    for i,id in enumerate(rbObj['Ids']):
+                        data['Atoms'][AtLookUp[id]][cia] = Ttype
         dlg.Destroy()
-        FillRigidBodyGrid(True)
+        wx.CallAfter(FillRigidBodyGrid,True)
 
     def OnGlobalResRBRef(event):
@@ -4951 +4971 @@
     def ChangePage(page):
         text = G2frame.dataDisplay.GetPageText(page)
-        print 'Select',page,text
+#        print 'Select',page,text
         if text == 'General':
             G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.DataGeneral)