Changeset 1593

Timestamp:

Dec 3, 2014 12:31:01 PM (9 years ago)

Author:

vondreele

Message:

make ifX20 a G2frame variable
add Progress bar to findMV
force modulation values to 0-1 range
fix various bugs in super lattice stuff

Location:

trunk

Files:

• GSASII.py (modified) (1 diff)
• GSASIIindex.py (modified) (6 diffs)
• GSASIIpwdGUI.py (modified) (11 diffs)

trunk/GSASII.py

@@ -2084 +2084 @@
         self.PeakTable = []
         self.LimitsTable = []
+        self.ifX20 = True   #use M20 /= (1+X20)
         self.HKL = []
         self.Lines = []

trunk/GSASIIindex.py

@@ -260 +260 @@
     return X
     
-def findMV(peaks,controls,ssopt,Inst):
+def findMV(peaks,controls,ssopt,Inst,dlg):
         
     def Val2Vec(vec,Vref,values):
@@ -268 +268 @@
             if r:
                 if values.size > 1:
-                    Vec.append(values[i])
+                    Vec.append(max(0.0,min(1.0,values[i])))
                 else:
-                    Vec.append(values)                    
+                    Vec.append(max(0.0,min(1.0,values)))                    
                 i += 1
             else:
@@ -276 +276 @@
         return np.array(Vec)  
      
-    def ZSSfunc(values,peaks,dmin,Inst,SGData,SSGData,vec,Vref,maxH,A,wave,Z):
+    def ZSSfunc(values,peaks,dmin,Inst,SGData,SSGData,vec,Vref,maxH,A,wave,Z,dlg=None):
         Vec = Val2Vec(vec,Vref,values)
         HKL =  G2pwd.getHKLMpeak(dmin,Inst,SGData,SSGData,Vec,maxH,A)
@@ -282 +282 @@
         Qo = 1./Peaks[-2]**2
         Qc = G2lat.calc_rDsqZSS(Peaks[4:8],A,Vec,Z,Peaks[0],wave)
-        return np.sum((Qo-Qc)**2)
+        chi = np.sum((Qo-Qc)**2)
+        if dlg:
+            dlg.Pulse()    
+        return chi
 
     if 'C' in Inst['Type'][0]:
@@ -302 +305 @@
     Peaks = np.copy(np.array(peaks).T)    
     result = so.brute(ZSSfunc,ranges,finish=so.fmin_cg,
-        args=(peaks,dmin,Inst,SGData,SSGData,ssopt['ModVec'],Vref,ssopt['maxH'],A,wave,Z))
+        args=(peaks,dmin,Inst,SGData,SSGData,ssopt['ModVec'],Vref,ssopt['maxH'],A,wave,Z,dlg))
     return Val2Vec(ssopt['ModVec'],Vref,result)
                 
@@ -357 +360 @@
     if N == 0: return False,Peaks
     if len(peaks[0]) == 9:      #add m column if missing
-        for peak in Peaks:
-            peak.insert(7,0)
+        Peaks = np.insert(Peaks,7,np.zeros_like(Peaks.T[0]),axis=1)
+#        for peak in Peaks:
+#            peak.insert(7,0)
     hklds = list(np.array(HKL).T[4])+[1000.0,0.0,]
     hklds.sort()                                        # ascending sort - upper bound at end

trunk/GSASIIpwdGUI.py

@@ -2175 +2175 @@
     UnitCellsId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Unit Cells List')
     SPGlist = G2spc.spglist
-    ifX20 = True
     bravaisSymb = ['Fm3m','Im3m','Pm3m','R3-H','P6/mmm','I4/mmm',
         'P4/mmm','Fmmm','Immm','Cmmm','Pmmm','C2/m','P2/m','P1']
@@ -2208 +2207 @@
         
     def OnIfX20(event):
-        ifX20 = x20.GetValue()
+        G2frame.ifX20 = x20.GetValue()
         
     def OnStartVol(event):
@@ -2241 +2240 @@
             return
         ssopt['Use'] = SSopt.GetValue()
+        if 'ssSymb' not in ssopt:
+            ssopt.update({'ssSymb':'(abg)','ModVec':[0.1,0.1,0.1],'maxH':1})
         wx.CallAfter(UpdateUnitCellsGrid,G2frame,data)
         
@@ -2248 +2249 @@
         modS = G2spc.splitSSsym(ssopt['ssSymb'])[0]
         ssopt['ModVec'] = G2spc.SSGModCheck(Vec,modS)[0]
+        print ' Selecting: ',controls[13],ssopt['ssSymb'], 'maxH:',ssopt['maxH']
         OnHklShow(event)
         wx.CallAfter(UpdateUnitCellsGrid,G2frame,data)
@@ -2276 +2278 @@
     def OnMaxMH(event):
         ssopt['maxH'] = int(maxMH.GetValue())
+        print ' Selecting: ',controls[13],ssopt['ssSymb'], 'maxH:',ssopt['maxH']
         OnHklShow(event)
         
     def OnFindMV(event):
         Peaks = np.copy(peaks[0])
-        ssopt['ModVec'] = G2indx.findMV(Peaks,controls,ssopt,Inst)
+        print ' Trying: ',controls[13],ssopt['ssSymb'], 'maxH:',ssopt['maxH']
+        dlg = wx.ProgressDialog('Elapsed time','Modulation vector search',
+            style = wx.PD_ELAPSED_TIME|wx.PD_AUTO_HIDE)
+        try:
+            ssopt['ModVec'] = G2indx.findMV(Peaks,controls,ssopt,Inst,dlg)
+        finally:
+            dlg.Destroy()
         OnHklShow(event)
         wx.CallAfter(UpdateUnitCellsGrid,G2frame,data)
@@ -2517 +2526 @@
             G2frame.ErrorDialog('Error','No Bravais lattices selected')
             return
-        if not peaks[0]:
+        if not len(peaks[0]):
             G2frame.ErrorDialog('Error','Index Peak List is empty')
             return
@@ -2525 +2534 @@
         G2frame.dataFrame.CopyCell.Enable(False)
         G2frame.dataFrame.RefineCell.Enable(False)
-        OK,dmin,newcells = G2indx.DoIndexPeaks(peaks[0],controls,bravais,ifX20)
+        OK,dmin,newcells = G2indx.DoIndexPeaks(peaks[0],controls,bravais,G2frame.ifX20)
         cells = keepcells+newcells
         cells = G2indx.sortM20(cells)
-        cells[0][10] = True         #select best M20
         if OK:
+            cells[0][10] = True         #select best M20
             data = [controls,bravais,cells,dmin,ssopt]
             G2frame.PatternTree.SetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Unit Cells List'),data)
@@ -2544 +2553 @@
             G2frame.dataFrame.IndexPeaks.Enable(True)
             G2frame.dataFrame.MakeNewPhase.Enable(True)
-        wx.CallAfter(UpdateUnitCellsGrid,G2frame,data)
+            G2frame.ifX20 = True
+            wx.CallAfter(UpdateUnitCellsGrid,G2frame,data)
                 
     def RefreshUnitCellsGrid(event):
@@ -2601 +2611 @@
             dlg.Destroy()
     if G2frame.dataDisplay:
-        print G2frame.dataDisplay.GetScrollPos(wx.VERTICAL)
         G2frame.dataFrame.DestroyChildren()
     G2frame.dataDisplay = wxscroll.ScrolledPanel(G2frame.dataFrame)
@@ -2660 +2669 @@
     littleSizer.Add(startVol,0,WACV)
     x20 = wx.CheckBox(G2frame.dataDisplay,label='Use M20/(X20+1)?')
-    x20.SetValue(ifX20)
+    x20.SetValue(G2frame.ifX20)
     x20.Bind(wx.EVT_CHECKBOX,OnIfX20)
     littleSizer.Add(x20,0,WACV)
@@ -2758 +2767 @@
         ssSizer.Add(wx.StaticText(G2frame.dataDisplay,label=' Mod. vector: '),0,WACV)
         modS = G2spc.splitSSsym(ssopt['ssSymb'])[0]
-        Vec = ssopt['ModVec']
-        Vec,ifShow = G2spc.SSGModCheck(Vec,modS)
+        ssopt['ModVec'],ifShow = G2spc.SSGModCheck(ssopt['ModVec'],modS)
         Indx = {}
-        for i,[val,show] in enumerate(zip(Vec,ifShow)):
+        for i,[val,show] in enumerate(zip(ssopt['ModVec'],ifShow)):
             if show:
                 valSizer = wx.BoxSizer(wx.HORIZONTAL)