Changeset 826

Timestamp:

Jan 11, 2013 12:43:34 PM (10 years ago)

Author:

vondreele

Message:

fixes to restraints - texture now works

Location:

trunk

Files:

• GSASIImath.py (modified) (1 diff)
• GSASIIstruct.py (modified) (4 diffs)

trunk/GSASIImath.py

@@ -197 +197 @@
         XYZ.append([parmDict[name]+parmDict[dname] for name,dname in zip(names,dnames)])
     return XYZ
+
+def GetSHCoeff(pId,parmDict,SHkeys):
+    SHCoeff = {}
+    for shkey in SHkeys:
+        shname = str(pId)+'::'+shkey
+        SHCoeff[shkey] = parmDict[shname]
+    return SHCoeff
         
 def getMass(generalData):

trunk/GSASIIstruct.py

@@ -2096 +2096 @@
                         pWt.append(wt/esd**2)                    
                 elif name == 'Texture':
-                    SHCoef = textureData['SH Coeff'][1]
+                    SHkeys = textureData['SH Coeff'][1].keys()
+                    SHCoef = G2mth.GetSHCoeff(pId,parmDict,SHkeys)
                     shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
                     SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
@@ -2142 +2143 @@
         textureData = General['SH Texture']
 
-        SHCoef = textureData['SH Coeff'][1]
+        SHkeys = textureData['SH Coeff'][1].keys()
+        SHCoef = G2mth.GetSHCoeff(pId,parmDict,SHkeys)
         shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
         SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
@@ -2155 +2157 @@
             if pId == int(pnames[0]):
                 name = pnames[1]
-                if not name:        #empty for Pawley restraints; pName has '::' in it - skip the rest
+                if not name:        #empty for Pawley restraints; pName has '::' in it
+                    pDerv[varyList.index(pName)][ip] += 1.
                     continue
                 id = int(pnames[2]) 
@@ -2217 +2220 @@
                     except ValueError:
                         pass
-    for i,item in enumerate(varyList):
-        if item in pNames:
-            pDerv[i][pNames.index(item)] += 1.
+    print np.sum(pDerv),pDerv.shape
     return pDerv