Changeset 825

Timestamp:

Jan 11, 2013 11:35:34 AM (10 years ago)

Author:

vondreele

Message:

small fixes to restraint processing

Location:

trunk

Files:

• Exercises/kryptonite/kryptonite.gpx (modified) (previous)
• GSASIIlattice.py (modified) (1 diff)
• GSASIIrestrGUI.py (modified) (1 diff)
• GSASIIstruct.py (modified) (7 diffs)

trunk/GSASIIlattice.py

@@ -771 +771 @@
                             coeffNames.append('C(%d,%d)'%(iord,n))
     return coeffNames
-
+    
 def CrsAng(H,cell,SGData):
     a,b,c,al,be,ga = cell

trunk/GSASIIrestrGUI.py

@@ -1540 +1540 @@
             
         def OnDeleteRestraint(event):
-            r = ChemComps.GetSelectedRows()[0]
+            rows = ChemComps.GetSelectedRows()[0]
             if not rows:
                 return

trunk/GSASIIstruct.py

@@ -13 +13 @@
 import time
 import math
+import copy
 import random
 import cPickle
@@ -2144 +2145 @@
         shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
         SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
+        sam = SamSym[textureData['Model']]
         phaseRest = restraintDict[phase]
         names = {'Bond':'Bonds','Angle':'Angles','Plane':'Planes',
@@ -2153 +2155 @@
             if pId == int(pnames[0]):
                 name = pnames[1]
+                if not name:        #empty for Pawley restraints; pName has '::' in it - skip the rest
+                    continue
                 id = int(pnames[2]) 
                 itemRest = phaseRest[name]
@@ -2184 +2188 @@
                     dNames = []
                     for ind in indx:
-                        dNames += str(pId)+'::Afrac:'+str(AtLookup[ind])
+                        dNames += [str(pId)+'::Afrac:'+str(AtLookup[ind])]
                         mul = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cs+1))
                         deriv = mul*factors
                 elif 'Texture' in name:
+                    deriv = []
+                    dNames = []
                     hkl,grid,esd1,ifesd2,esd2 = itemRest[names[name]][id]
+                    hkl = np.array(hkl)
                     if np.any(lasthkl-hkl):
                         PH = np.array(hkl)
                         phi,beta = G2lat.CrsAng(np.array(hkl),cell,SGData)
                         ODFln = G2lat.Flnh(False,SHCoef,phi,beta,SGData)
-#                        R,P,Z = G2mth.getRestPolefig(ODFln,SamSym[textureData['Model']],grid)
                         lasthkl = copy.copy(hkl)                        
                     if 'unit' in name:
@@ -2199 +2205 @@
                     else:
                         gam = float(pnames[3])
-                        phi = float(pnames[4])
-                        pass
-                    
-                    raise Exception
+                        psi = float(pnames[4])
+                        for SHname in ODFln:
+                            l,m,n = eval(SHname[1:])
+                            Ksl = G2lat.GetKsl(l,m,sam,psi,gam)[0]
+                            dNames += [str(pId)+'::'+SHname]
+                            deriv.append(-ODFln[SHname][0]*Ksl/SHCoef[SHname])
                 for dName,drv in zip(dNames,deriv):
                     try:
@@ -2211 +2219 @@
     for i,item in enumerate(varyList):
         if item in pNames:
-            pId = int(item.split(':')[0])
             pDerv[i][pNames.index(item)] += 1.
     return pDerv
@@ -3510 +3517 @@
     if np.any(pVals):
         print 'Penalty function: %.3f on %d terms'%(np.sum(pWt*pVals**2),len(pVals))
+        Nobs += len(pVals)
         M = np.concatenate((M,pWt*pVals))
     return M