Changeset 4323 for trunk

Timestamp:

Feb 18, 2020 9:36:00 AM (4 years ago)

Author:

vondreele

Message:

fixes to ave & fixed CN constraint for RMCProfile

Location:

trunk

Files:

• GSASIIphsGUI.py (modified) (2 diffs)
• GSASIIpwd.py (modified) (2 diffs)

trunk/GSASIIphsGUI.py

@@ -4701 +4701 @@
                 
             def OnAddFxCN(event):
-                RMCPdict['FxCN'].append(['','',0.0,2.0,6,1.0,0.001])
+                RMCPdict['FxCN'].append(['','',0.5,2.0,6,1.0,0.00001])
                 wx.CallAfter(UpdateRMC)
                 
             def OnAddAveCN(event):
-                RMCPdict['AveCN'].append(['','',0.0,2.0,6.,0.001])
+                RMCPdict['AveCN'].append(['','',0.5,2.0,6.,0.00001])
                 wx.CallAfter(UpdateRMC)
                 
@@ -4895 +4895 @@
                 for lab in fxcnLabels:
                     avcnSizer.Add(wx.StaticText(G2frame.FRMC,label=lab),0,WACV)
-                for ifx,fxCN in enumerate(RMCPdict['FxCN']):
+                for ifx,fxCN in enumerate(RMCPdict['AveCN']):
                     delBtn = wx.Button(G2frame.FRMC,label='Delete')
                     delBtn.Bind(wx.EVT_BUTTON,OnDelAvCN)

trunk/GSASIIpwd.py

@@ -2288 +2288 @@
     else:
         fl.write('%12s%12s\n'%('   2-theta, deg','  I(obs)'))
-        DT = np.diff(Data[0])
         for i in range(Ibeg,Ifin-1):
             fl.write('%11.6f%15.2f\n'%(Data[0][i],Data[1][i]))        
@@ -2399 +2398 @@
                 fl.write('  > SWAP_ATOMS :: %d %d %.2f\n'%(at1,at2,swap[2]))
         
-    for ifx,fxcn in enumerate(RMCPdict['FxCN']):
-        try:
-            at1 = Atseq.index(fxcn[0])
-            at2 = Atseq.index(fxcn[1])
-        except ValueError:
-            break
-        fl.write('CSTR%d :: %d %d %.2f %.2f %d %.2d %.6f\n'%(ifx+1,at1,at2,fxcn[2],fxcn[3],fxcn[4],fxcn[5],fxcn[6]))
-    for iav,avcn in enumerate(RMCPdict['AveCN']):
-        try:
-            at1 = Atseq.index(avcn[0])
-            at2 = Atseq.index(avcn[1])
-        except ValueError:
-            break
-        fl.write('CAVSTR%d :: %d %d %.2f %.2f %d %.2d %.6f\n'%(iav+1,at1,at2,avcn[2],avcn[3],avcn[4],avcn[5]))
+    if len(RMCPdict['FxCN']):
+        fl.write('FIXED_COORDINATION_CONSTRAINTS ::  %d\n'%len(RMCPdict['FxCN']))        
+        for ifx,fxcn in enumerate(RMCPdict['FxCN']):
+            try:
+                at1 = Atseq.index(fxcn[0])
+                at2 = Atseq.index(fxcn[1])
+            except ValueError:
+                break
+            fl.write('  > CSTR%d ::   %d %d %.2f %.2f %.2f %.2f %.6f\n'%(ifx+1,at1+1,at2+1,fxcn[2],fxcn[3],fxcn[4],fxcn[5],fxcn[6]))
+    if len(RMCPdict['AveCN']):
+        fl.write('AVERAGE_COORDINATION_CONSTRAINTS ::  %d\n'%len(RMCPdict['AveCN']))
+        for iav,avcn in enumerate(RMCPdict['AveCN']):
+            try:
+                at1 = Atseq.index(avcn[0])
+                at2 = Atseq.index(avcn[1])
+            except ValueError:
+                break
+            fl.write('  > CAVSTR%d ::   %d %d %.2f %.2f %.2f %.6f\n'%(iav+1,at1+1,at2+1,avcn[2],avcn[3],avcn[4],avcn[5]))
     for File in Files:
         if Files[File][0]: