Changeset 1912 for trunk/imports/G2sfact.py

Timestamp:

Jun 29, 2015 9:06:28 AM (7 years ago)

Author:

vondreele

Message:

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

File:

• trunk/imports/G2sfact.py (modified) (4 diffs)

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'])