Changeset 383

Timestamp:

Oct 5, 2011 1:40:37 PM (12 years ago)

Author:

vondreele

Message:

small fixes

Location:

trunk

Files:

• GSASIIgrid.py (modified) (1 diff)
• GSASIIplot.py (modified) (1 diff)
• GSASIIstruct.py (modified) (5 diffs)

trunk/GSASIIgrid.py

@@ -561 +561 @@
     mainSizer.Add(wx.StaticText(self.dataDisplay,label=' Refinement Controls:'),0,wx.ALIGN_CENTER_VERTICAL)
     LSSizer = wx.FlexGridSizer(cols=6,vgap=5,hgap=5)
-    LSSizer.Add(wx.StaticText(self.dataDisplay,label='Refinement derivatives: '),0,wx.ALIGN_CENTER_VERTICAL)
+    LSSizer.Add(wx.StaticText(self.dataDisplay,label=' Refinement derivatives: '),0,wx.ALIGN_CENTER_VERTICAL)
     Choice=['analytic','numeric']
     derivSel = wx.ComboBox(parent=self.dataDisplay,value=data['deriv type'],choices=Choice,

trunk/GSASIIplot.py

@@ -341 +341 @@
                 PlotPatterns(self)
             else:                                                   #picked a limit line
+                self.itemPicked = pick
+        elif self.PatternTree.GetItemText(PickId) == 'Reflection Lists':
+            if ind.all() == [0]:                                    #picked a limit line
                 self.itemPicked = pick
         

trunk/GSASIIstruct.py

@@ -344 +344 @@
         return [pfx+'A0',pfx+'A3']                       
     elif SGData['SGLaue'] in ['m3m','m3']:
-        return [pfx+'A0']
+        return [pfx+'A0',]
         
             
@@ -412 +412 @@
         phaseDict.update({pfx+'A0':A[0],pfx+'A1':A[1],pfx+'A2':A[2],pfx+'A3':A[3],pfx+'A4':A[4],pfx+'A5':A[5]})
         if cell[0]:
-            phaseVary = cellVary(pfx,SGData)
+            phaseVary += cellVary(pfx,SGData)
         if Print: print '\n Unit cell: a =','%.5f'%(cell[1]),' b =','%.5f'%(cell[2]),' c =','%.5f'%(cell[3]), \
             ' alpha =','%.3f'%(cell[4]),' beta =','%.3f'%(cell[5]),' gamma =', \
@@ -1879 +1879 @@
                 raise Exception    #no TOF yet
 #do atom derivatives -  for F,X & U so far              
-            atNames = [pfx+'Afrac',pfx+'dAx',pfx+'dAy',pfx+'dAz',pfx+'AUiso',
-                pfx+'AU11',pfx+'AU22',pfx+'AU33',pfx+'AU12',pfx+'AU13',pfx+'AU23']
-            for atname in atNames:
-                for name in varylist:
-                    if atname in name:
-                        dMdv[varylist.index(name)] += dFdvDict[name][iref]*dervDict['int']/refl[9]
-            
+            corr = dervDict['int']/refl[9]
+            for name in varylist:
+                try:
+                    aname = name.split(pfx)[1][:2]
+                    if aname in ['Af','dA','AU']:
+                         dMdv[varylist.index(name)] += dFdvDict[name][iref]*corr
+                except IndexError:
+                    pass
     return dMdv    
                     
@@ -2000 +2001 @@
                 args=([Histograms,Phases],parmDict,varyList,calcControls,pawleyLookup,dlg))
             ncyc = int(result[2]['nfev']/len(varyList))
-        table = dict(zip(varyList,zip(values,result[0],(result[0]-values))))
-        for item in table: print item,table[item]               #useful debug - are things shifting?
+#        table = dict(zip(varyList,zip(values,result[0],(result[0]-values))))
+#        for item in table: print item,table[item]               #useful debug - are things shifting?
         runtime = time.time()-begin
         chisq = np.sum(result[2]['fvec']**2)
@@ -2066 +2067 @@
             exit()
         GPXpath = ospath.dirname(arg[1])
-        Refine(GPXfile)
+        Refine(GPXfile,None)
     else:
         print 'ERROR - missing filename'