Changeset 2118

Timestamp:

Jan 9, 2016 9:36:05 PM (6 years ago)

Author:

vondreele

Message:

Fix plotting error with mixed powder data types
Add refinement of modulation vector for TOF

Location:

trunk

Files:

• GSASIIgrid.py (modified) (1 diff)
• GSASIIindex.py (modified) (3 diffs)
• GSASIIpwdGUI.py (modified) (1 diff)

trunk/GSASIIgrid.py

@@ -2993 +2993 @@
     G2frame.PatternTree.SetItemPyData(item,data)
     if kind in ['PWDR','SASD']:
-        if 'xylim' in dir(G2frame):
-            NewPlot = False
-        else:
-
-            NewPlot = True
+        NewPlot = True
+#        if 'xylim' in dir(G2frame):
+#            NewPlot = False
+#
         G2plt.PlotPatterns(G2frame,plotType=kind,newPlot=NewPlot)
     elif kind == 'HKLF':

trunk/GSASIIindex.py

@@ -631 +631 @@
     chisq = np.sum(errFitT(result[0],ibrav,Peaks[7],Peaks[4:7],Peaks[0],difC,Z,Zref)**2)
     return True,chisq,A,Z,result
+    
+def errFitTSS(values,ibrav,d,H,tof,difC,vec,Vref,Z,Zref):
+    Zero = Z
+    if Zref:    
+        Zero = values[-1]
+    A = Values2A(ibrav,values)
+    Vec = Values2Vec(ibrav,vec,Vref,values)
+    Qo = 1./d**2
+    Qc = G2lat.calc_rDsqTSS(H,A,Vec,Zero,tof,difC)
+    return (Qo-Qc)
+    
+def dervFitTSS(values,ibrav,d,H,tof,difC,vec,Vref,Z,Zref):
+    A = Values2A(ibrav,values)
+    Vec = Values2Vec(ibrav,vec,Vref,values)
+    HM = H[:3]+(H[3][:,np.newaxis]*Vec).T
+    if ibrav in [3,4,]:
+        derv = [HM[0]*HM[0]+HM[1]*HM[1]+HM[0]*HM[1],HM[2]*HM[2]]
+    elif ibrav in [5,6]:
+        derv = [HM[0]*HM[0]+HM[1]*HM[1],HM[2]*HM[2]]
+    elif ibrav in [7,8,9,10]:
+        derv = [HM[0]*HM[0],HM[1]*HM[1],HM[2]*HM[2]]
+    elif ibrav in [11,12]:
+        derv = [HM[0]*HM[0],HM[1]*HM[1],HM[2]*HM[2],HM[0]*HM[2]]
+    else:
+        derv = [HM[0]*HM[0],HM[1]*HM[1],HM[2]*HM[2],HM[0]*HM[1],HM[0]*HM[2],HM[1]*HM[2]]
+    if Vref[0]:
+        derv.append(2.*A[0]*HM[0]*H[3]+A[3]*HM[1]*H[3]+A[4]*HM[2]*H[3])
+    if Vref[1]:
+        derv.append(2.*A[1]*HM[1]*H[3]+A[3]*HM[0]*H[3]+A[5]*HM[2]*H[3])
+    if Vref[2]:
+        derv.append(2.*A[2]*HM[2]*H[3]+A[4]*HM[1]*H[3]+A[5]*HM[0]*H[3])    
+    if Zref:
+        derv.append(np.ones_like(d)/difC)
+    derv = -np.array(derv)
+    return derv.T
+    
+def FitHKLTSS(difC,ibrav,peaks,A,V,Vref,Z,Zref):
+    'needs a doc string'
+    
+    Peaks = np.array(peaks).T    
+    values = A2values(ibrav,A)
+    for v,r in zip(V,Vref):
+        if r:
+            values.append(v)
+    if Zref:
+        values.append(Z)
+    result = so.leastsq(errFitTSS,values,Dfun=dervFitTSS,full_output=True,ftol=0.0001,
+        args=(ibrav,Peaks[8],Peaks[4:8],Peaks[0],difC,V,Vref,Z,Zref))
+    A = Values2A(ibrav,result[0])
+    Vec = Values2Vec(ibrav,V,Vref,result[0])
+    if Zref:
+        Z = result[0][-1]
+    chisq = np.sum(errFitTSS(result[0],ibrav,Peaks[8],Peaks[4:8],Peaks[0],difC,V,Vref,Z,Zref)**2)
+    return True,chisq,A,Vec,Z,result
                
 def rotOrthoA(A):
@@ -690 +744 @@
     return len(HKL),M20,X20,Aref,Z
     
+def refinePeaksT(peaks,difC,ibrav,A,Zero,ZeroRef):
+    'needs a doc string'
+    dmin = getDmin(peaks)
+    OK,smin,Aref,Z,result = FitHKLT(difC,ibrav,peaks,A,Zero,ZeroRef)
+    Peaks = np.array(peaks).T
+    H = Peaks[4:7]
+    Peaks[8] = 1./np.sqrt(G2lat.calc_rDsqT(H,Aref,Z,Peaks[0],difC))
+    peaks = Peaks.T    
+    HKL = G2lat.GenHBravais(dmin,ibrav,A)
+    M20,X20 = calc_M20(peaks,HKL)
+    return len(HKL),M20,X20,Aref,Z
+    
 def refinePeaksZSS(peaks,wave,Inst,SGData,SSGData,maxH,ibrav,A,vec,vecRef,Zero,ZeroRef):
     'needs a doc string'
@@ -702 +768 @@
     return len(HKL),M20,X20,Aref,Vref,Z
     
-def refinePeaksT(peaks,difC,ibrav,A,Zero,ZeroRef):
+def refinePeaksTSS(peaks,difC,Inst,SGData,SSGData,maxH,ibrav,A,vec,vecRef,Zero,ZeroRef):
     'needs a doc string'
     dmin = getDmin(peaks)
-    OK,smin,Aref,Z,result = FitHKLT(difC,ibrav,peaks,A,Zero,ZeroRef)
+    OK,smin,Aref,Vref,Z,result = FitHKLTSS(difC,ibrav,peaks,A,vec,vecRef,Zero,ZeroRef)
     Peaks = np.array(peaks).T
-    H = Peaks[4:7]
-    Peaks[8] = 1./np.sqrt(G2lat.calc_rDsqT(H,Aref,Z,Peaks[0],difC))
+    H = Peaks[4:8]
+    Peaks[9] = 1./np.sqrt(G2lat.calc_rDsqTSS(H,Aref,Vref,Z,Peaks[0],difC))
     peaks = Peaks.T    
+    HKL =  G2pwd.getHKLMpeak(dmin,Inst,SGData,SSGData,Vref,maxH,Aref)
     HKL = G2lat.GenHBravais(dmin,ibrav,A)
-    M20,X20 = calc_M20(peaks,HKL)
-    return len(HKL),M20,X20,Aref,Z
+    M20,X20 = calc_M20SS(peaks,HKL)
+    return len(HKL),M20,X20,Aref,Vref,Z
     
 def refinePeaks(peaks,ibrav,A,ifX20=True):

trunk/GSASIIpwdGUI.py

@@ -2707 +2707 @@
                 Lhkl,M20,X20,Aref,Zero = G2indx.refinePeaksZ(peaks[0],wave,ibrav,A,controls[1],controls[0])
         else:   #'T'OF - doesn't seem to work
-            G2frame.HKL = G2pwd.getHKLpeak(dmin,SGData,A,Inst)
-            peaks = [G2indx.IndexPeaks(peaks[0],G2frame.HKL)[1],peaks[1]]   #put peak fit esds back in peaks
-            Lhkl,M20,X20,Aref,Zero = G2indx.refinePeaksT(peaks[0],difC,ibrav,A,controls[1],controls[0])            
+            if ssopt.get('Use',False):
+                vecFlags = [True if x in ssopt['ssSymb'] else False for x in ['a','b','g']]
+                SSGData = G2spc.SSpcGroup(SGData,ssopt['ssSymb'])[1]
+                G2frame.HKL = G2pwd.getHKLMpeak(dmin,Inst,SGData,SSGData,ssopt['ModVec'],ssopt['maxH'],A)
+                peaks = [G2indx.IndexSSPeaks(peaks[0],G2frame.HKL)[1],peaks[1]]   #put peak fit esds back in peaks
+                Lhkl,M20,X20,Aref,Vec,Zero = \
+                    G2indx.refinePeaksTSS(peaks[0],difC,Inst,SGData,SSGData,ssopt['maxH'],ibrav,A,ssopt['ModVec'],vecFlags,controls[1],controls[0])
+            else:
+                G2frame.HKL = G2pwd.getHKLpeak(dmin,SGData,A,Inst)
+                peaks = [G2indx.IndexPeaks(peaks[0],G2frame.HKL)[1],peaks[1]]   #put peak fit esds back in peaks
+                Lhkl,M20,X20,Aref,Zero = G2indx.refinePeaksT(peaks[0],difC,ibrav,A,controls[1],controls[0])            
         G2frame.HKL = np.array(G2frame.HKL)
         controls[1] = Zero