Changeset 2022

Timestamp:

Oct 22, 2015 3:19:20 AM (7 years ago)

Author:

vondreele

Message:

fixes to TOF powder indexing & incommensurate structures

Location:

trunk

Files:

• GSASIIindex.py (modified) (2 diffs)
• GSASIIlattice.py (modified) (1 diff)
• GSASIIplot.py (modified) (1 diff)
• GSASIIpwd.py (modified) (1 diff)
• GSASIIpwdGUI.py (modified) (5 diffs)

trunk/GSASIIindex.py

@@ -286 +286 @@
             dlg.Pulse()    
         return chi
+        
+    def TSSfunc(values,peaks,dmin,Inst,SGData,SSGData,vec,Vref,maxH,A,difC,Z,dlg=None):
+        Vec = Val2Vec(vec,Vref,values)
+        HKL =  G2pwd.getHKLMpeak(dmin,Inst,SGData,SSGData,Vec,maxH,A)
+        Peaks = np.array(IndexSSPeaks(peaks,HKL)[1]).T
+        Qo = 1./Peaks[-2]**2
+        Qc = G2lat.calc_rDsqTSS(Peaks[4:8],A,vec,Z,Peaks[0],difC)
+        chi = np.sum((Qo-Qc)**2)
+        if dlg:
+            dlg.Pulse()    
+        return chi
 
     if 'C' in Inst['Type'][0]:
@@ -303 +314 @@
             values += [v,]
     dmin = getDmin(peaks)-0.005
-    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,dlg))
+    Peaks = np.copy(np.array(peaks).T)
+    if 'C' in Inst['Type'][0]:    
+        result = so.brute(ZSSfunc,ranges,finish=so.fmin_cg,
+            args=(peaks,dmin,Inst,SGData,SSGData,ssopt['ModVec'],Vref,ssopt['maxH'],A,wave,Z,dlg))
+    else:
+        result = so.brute(TSSfunc,ranges,finish=so.fmin_cg,
+            args=(peaks,dmin,Inst,SGData,SSGData,ssopt['ModVec'],Vref,ssopt['maxH'],A,difC,Z,dlg))
     return Val2Vec(ssopt['ModVec'],Vref,result)
                 

trunk/GSASIIlattice.py

@@ -492 +492 @@
 def calc_rDsqTSS(H,A,vec,Z,tof,difC):
     'needs doc string'
-    rdsq = calc_rDsq(H[:3]+H[3][:,np.newaxis]*vec,A)+Z/difC
+    rdsq = calc_rDsq(H[:3]+(H[3][:,np.newaxis]*vec).T,A)+Z/difC
     return rdsq
        

trunk/GSASIIplot.py

@@ -1853 +1853 @@
             Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
             for pId,phase in enumerate(Phases):
+                if 'list' in str(type(Phases[phase])):
+                    continue
                 peaks = Phases[phase].get('RefList',[])
                 if not len(peaks):

trunk/GSASIIpwd.py

@@ -868 +868 @@
                 DH = SSdH[dH]
                 H = [h+DH[0],k+DH[1],l+DH[2]]
-                d = 1/np.sqrt(G2lat.calc_rDsq(H,A))
+                d = float(1/np.sqrt(G2lat.calc_rDsq(H,A)))
                 if d >= dmin:
                     HKLM = np.array([h,k,l,dH])

trunk/GSASIIpwdGUI.py

@@ -2223 +2223 @@
     IndexId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Index Peak List')
     Inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))[0]
+    Limits = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits'))
 
     def RefreshIndexPeaksGrid(event):
@@ -2292 +2293 @@
                 Unit.append({})
             controls,bravais,cellist,dmin,ssopt = Unit
+            if 'C' in Inst['Type'][0]:
+                dmin = G2lat.Pos2dsp(Inst,Limits[1][1])
+            else:   #TOF - use other limit!
+                dmin = G2lat.Pos2dsp(Inst,Limits[1][0])
             G2frame.HKL = []
             if ssopt.get('Use',False):
@@ -2588 +2593 @@
             dmin = G2lat.Pos2dsp(Inst,limits[0])
         if ssopt.get('Use',False):
-            dmin = peaks[0][-1][8]
+#            dmin = peaks[0][-1][8]
             SSGData = G2spc.SSpcGroup(SGData,ssopt['ssSymb'])[1]
             Vec = ssopt['ModVec']
@@ -2675 +2680 @@
         ibrav = bravaisSymb.index(controls[5])
         SGData = G2spc.SpcGroup(controls[13])[1]
-        dmin = G2indx.getDmin(peaks[0])-0.005
+#        dmin = G2indx.getDmin(peaks[0])-0.005
         if 'C' in Inst['Type'][0]:
             if ssopt.get('Use',False):
@@ -2846 +2851 @@
     if len(controls) < 13:              #add cell volume if missing
         controls.append(G2lat.calc_V(G2lat.cell2A(controls[6:12])))
-    if len(controls) < 14:              #add space gropu used in indexing
+    if len(controls) < 14:              #add space group used in indexing
         controls.append(spaceGroups[bravaisSymb.index(controls[5])])
     G2frame.PatternTree.SetItemPyData(UnitCellsId,data)            #update with volume