Changeset 1912

Timestamp:

Jun 29, 2015 9:06:28 AM (8 years ago)

Author:

vondreele

Message:

more twin stuff - nonmerohedral mods
refl[3] now twin id not mul.

Location:

trunk

Files:

• GSASII.py (modified) (1 diff)
• GSASIIpwdGUI.py (modified) (1 diff)
• GSASIIstrMath.py (modified) (1 diff)
• imports/G2sfact.py (modified) (4 diffs)

trunk/GSASII.py

@@ -843 +843 @@
                         H = hkl
                     ref[4+Super] = np.sqrt(1./G2lat.calc_rDsq2(H,G))
-                    iabsnt,ref[3+Super],Uniq,phi = G2spc.GenHKLf(H,SGData)
+                    iabsnt,mul,Uniq,phi = G2spc.GenHKLf(H,SGData)
                     if iabsnt:  #flag space gp. absences
                         ref[3+Super] = 0

trunk/GSASIIpwdGUI.py

@@ -3155 +3155 @@
             [wg.GRID_VALUE_FLOAT+':10,3',]
         if HKLF:
-            colLabels = ['H','K','L','mul','d','Fosq','sig','Fcsq','FoTsq','FcTsq','phase','ExtC',]
+            colLabels = ['H','K','L','twin','d','Fosq','sig','Fcsq','FoTsq','FcTsq','phase','ExtC',]
             if 'T' in Inst['Type'][0]:
-                colLabels = ['H','K','L','mul','d','Fosq','sig','Fcsq','FoTsq','FcTsq','phase','ExtC','wave','tbar']
+                colLabels = ['H','K','L','twin','d','Fosq','sig','Fcsq','FoTsq','FcTsq','phase','ExtC','wave','tbar']
                 Types += 2*[wg.GRID_VALUE_FLOAT+':10,3',]
             if Super:

trunk/GSASIIstrMath.py

@@ -853 +853 @@
         refl = refDict['RefList'][iBeg:iFin]    #array(blkSize,nItems)
         H = refl.T[:3]                          #array(blkSize,3)
-        H = np.squeeze(np.inner(H.T,TwinLaw))   #maybe array(blkSize,3,nTwins) or (blkSize,3)
+        H = np.squeeze(np.inner(H.T,TwinLaw))   #maybe array(blkSize,nTwins,3) or (blkSize,3)
+        TwMask = np.any(H,axis=2)
+        if TwinLaw.shape[0] > 1 and TwinDict:
+            for ir in range(blkSize):
+                iref = ir+iBeg
+                if iref in TwinDict:
+                    for i in TwinDict[iref]:
+                        H[ir][i] = TwinDict[iref][i]
+            TwMask = np.any(H,axis=2)
         SQ = 1./(2.*refl.T[4])**2               #array(blkSize)
         SQfactor = 4.0*SQ*twopisq               #ditto prev.

trunk/imports/G2sfact.py

@@ -117 +117 @@
                 sigFo = float(sigFo)
                 # h,k,l,m,dsp,Fo2,sig,Fc2,Fot2,Fct2,phase,...
-                self.RefDict['RefList'].append([h,k,l,0,0,Fo,sigFo,0,Fo,0,0,0])
+                self.RefDict['RefList'].append([h,k,l,1,0,Fo,sigFo,0,Fo,0,0,0])
                 #self.RefDict['FF'].append({}) # now done in OnImportSfact
             self.errors = 'Error after reading reflections (unexpected!)'
@@ -150 +150 @@
     def ContentsValidator(self, filepointer):
         'Discover how many characters are in the SHELX file - could be 32-44 depending on satellites'
-        numCols = 0
+        numCols = 0     #this needs to be done differently
         for i,line in enumerate(filepointer):
             numCols = max(numCols,len(line.split()))
@@ -175 +175 @@
                     h,k,l,m1 = [int(h),int(k),int(l),int(m1)]
                 Tw = Tw.strip()
-                if not any([h,k,l]):
-                    break
-                if Tw not in ['','0','1']:
+                if Tw in ['','0']:
+                    Tw = '1'
+                if not any([h,k,l]):
+                    break
+                if '-' in Tw:
                     TwId = -int(Tw)-1
                     TwMax = max(TwMax,TwId)
@@ -189 +191 @@
                     # h,k,l,m,dsp,Fo2,sig,Fc2,Fot2,Fct2,phase,...
                     if self.Super == 0:
-                        self.RefDict['RefList'].append([h,k,l,0,0,Fo,sigFo,0,Fo,0,0,0])
+                        self.RefDict['RefList'].append([h,k,l,int(Tw),0,Fo,sigFo,0,Fo,0,0,0])
                     elif self.Super == 1:
-                        self.RefDict['RefList'].append([h,k,l,m1,0,0,Fo,sigFo,0,Fo,0,0,0])
+                        self.RefDict['RefList'].append([h,k,l,m1,int(Tw),0,Fo,sigFo,0,Fo,0,0,0])
             self.errors = 'Error after reading reflections (unexpected!)'
             self.RefDict['RefList'] = np.array(self.RefDict['RefList'])