Changeset 1581

Timestamp:

Nov 24, 2014 9:27:52 AM (9 years ago)

Author:

vondreele

Message:

fix problem editing R3cR lattice parameters - incorrect angle index
begin GUI for modulation vector search

Location:

trunk

Files:

• GSASIIindex.py (modified) (2 diffs)
• GSASIIlattice.py (modified) (4 diffs)
• GSASIImath.py (modified) (1 diff)
• GSASIIphsGUI.py (modified) (2 diffs)
• GSASIIpwdGUI.py (modified) (4 diffs)

trunk/GSASIIindex.py

@@ -386 +386 @@
     else:
         Nskip = 6
+    Vec = []
     i = 0
-    for v,r in zip(vec,Vref):
+    for j,r in enumerate(Vref):
         if r:
-            v = val[i+Nskip]
+            Vec.append(val[i+Nskip])
             i += 1
-    return np.array(vec)  
+        else:
+            Vec.append(vec[j])
+    return np.array(Vec)  
 
 def FitHKL(ibrav,peaks,A,Pwr):
@@ -456 +459 @@
     if Zref:
         values.append(Z)
-    result = so.leastsq(errFit,values,full_output=True,ftol=0.0001,factor=0.001,
+    result = so.leastsq(errFit,values,full_output=True,ftol=1.e-6,factor=1.,
         args=(ibrav,Peaks[8],Peaks[4:8],Peaks[0],wave,V,Vref,Zref,Pwr))
     A = Values2A(ibrav,result[0])

trunk/GSASIIlattice.py

@@ -45 +45 @@
 acosd = lambda x: 180.*np.arccos(x)/np.pi
 rdsq2d = lambda x,p: round(1.0/np.sqrt(x),p)
+rpd = np.pi/180.
 
 def sec2HMS(sec):
@@ -458 +459 @@
 def calc_rDsqZ(H,A,Z,tth,lam):
     'needs doc string'
-    rpd = np.pi/180.
     rdsq = calc_rDsq(H,A)+Z*sind(tth)*2.0*rpd/lam**2
     return rdsq
@@ -464 +464 @@
 def calc_rDsqZSS(H,A,vec,Z,tth,lam):
     'needs doc string'
-    rpd = np.pi/180.
     rdsq = calc_rDsq(H[:3]+(H[3][:,np.newaxis]*vec).T,A)+Z*sind(tth)*2.0*rpd/lam**2
     return rdsq
@@ -970 +969 @@
     """                         
     
-    rpd = math.pi/180.
     if IFCoup:
         GSomeg = sind(Gangls[2]+Tth)

trunk/GSASIImath.py

@@ -2978 +2978 @@
     x0 = [parmDict[val] for val in varyList]
     ifInv = SGData['SGInv']
+    # consider replacing anneal with scipy.optimize.basinhopping
     results = anneal(mcsaCalc,x0,args=(refs,rcov,cosTable,ifInv,allFF,RBdata,varyList,parmDict),
         schedule=MCSA['Algorithm'], full_output=True,

trunk/GSASIIphsGUI.py

@@ -286 +286 @@
             
             cellGUIlist = [[['m3','m3m'],4,zip([" Unit cell: a = "," Vol = "],["%.5f","%.3f"],[True,False],[0,0])],
-            [['3R','3mR'],6,zip([" a = "," alpha = "," Vol = "],["%.5f","%.3f","%.3f"],[True,True,False],[0,2,0])],
+            [['3R','3mR'],6,zip([" a = "," alpha = "," Vol = "],["%.5f","%.3f","%.3f"],[True,True,False],[0,3,0])],
             [['3','3m1','31m','6/m','6/mmm','4/m','4/mmm'],6,zip([" a = "," c = "," Vol = "],["%.5f","%.5f","%.3f"],[True,True,False],[0,2,0])],
             [['mmm'],8,zip([" a = "," b = "," c = "," Vol = "],["%.5f","%.5f","%.5f","%.3f"],
@@ -381 +381 @@
                     if denSizer[2]:
                         denSizer[2].SetValue('%.3f'%(mattCoeff))
-                generalData['Cell'] = cell
             
             cell = generalData['Cell']

trunk/GSASIIpwdGUI.py

@@ -2269 +2269 @@
         OnHklShow(event)
         
+    def OnFindMV(event):
+        print 'find MV'
+        
     def OnBravSel(event):
         brav = bravSel.GetString(bravSel.GetSelection())
@@ -2361 +2364 @@
             G2frame.HKL = G2pwd.getHKLMpeak(dmin,Inst,SGData,SSGData,Vec,maxH,A)
             peaks = [G2indx.IndexSSPeaks(peaks[0],G2frame.HKL)[1],peaks[1]]   #keep esds from peak fit
+            M20,X20 = G2indx.calc_M20SS(peaks[0],G2frame.HKL)
         else:
             G2frame.HKL = G2pwd.getHKLpeak(dmin,Inst,SGData,A)
             peaks = [G2indx.IndexPeaks(peaks[0],G2frame.HKL)[1],peaks[1]]   #keep esds from peak fit
+            M20,X20 = G2indx.calc_M20(peaks[0],G2frame.HKL)
+        print ' new M20,X20: %.2f %d'%(M20,X20)
         G2frame.PatternTree.SetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'),peaks)
         if 'PKS' in G2frame.PatternTree.GetItemText(G2frame.PatternId):
@@ -2398 +2404 @@
         wx.CallAfter(UpdateUnitCellsGrid,G2frame,data)        
                 
-    def RefineCell(event):  #want this to do modulation vector as well
+    def RefineCell(event):
+        
         def cellPrint(ibrav,A):
             cell = G2lat.A2cell(A)
@@ -2750 +2757 @@
         maxMH.Bind(wx.EVT_COMBOBOX, OnMaxMH)
         ssSizer.Add(maxMH,0,WACV)
+        findMV = wx.wx.Button(G2frame.dataDisplay,label="Find mod. vec.?")
+        findMV.Bind(wx.EVT_BUTTON,OnFindMV)
+        ssSizer.Add(findMV,0,WACV)
         mainSizer.Add(ssSizer,0)