Changeset 1599 for trunk/imports

Timestamp:

Dec 8, 2014 3:58:55 PM (11 years ago)

Author:

vondreele

Message:

rationalize SS, RB & normal atom data; atId is after U23 followed by RB & SS stuff
revise Jana2K imports to have just 3+1 SS only & build atoms as above

Location:

trunk/imports

Files:

• G2phase.py (modified) (2 diffs)
• G2sfact.py (modified) (3 diffs)

trunk/imports/G2phase.py ¶

@@ -427 +427 @@
                     dlg.Destroy()
                 SGlines = G2spc.SGPrint(SGData)
-                for l in SGlines: print l
             elif 'qi' in S[:2]:
                 if nqi:
@@ -518 +517 @@
             Atom = [Name,aType,'',XYZ[0],XYZ[1],XYZ[2],1.0,SytSym,Mult,IA,Uiso]
             Atom += Uij
+            Atom.append(ran.randint(0,sys.maxint))
+            Atom.append([])
+            Atom.append([])
             Atom.append({'SS1':{'waveType':waveType,'crenelType':crenelType,'Sfrac':Sfrac,'Spos':Spos,'Sadp':Sadp,'Smag':Smag}})    #SS2 is for (3+2), etc.
-            Atom.append(ran.randint(0,sys.maxint))
             Atoms.append(Atom)
         file2.close()

trunk/imports/G2sfact.py ¶

@@ -152 +152 @@
                 break
         self.Super = numCols-9     #= 0,1,2,or 3
+        if self.Super > 1:
+            raise self.ImportException("Supersymmetry too high; GSAS-II limited to (3+1) supersymmetry")            
         return True #ColumnValidator(self, filepointer)
 
@@ -167 +169 @@
                         h,k,l,m1,Fo,sigFo = S.split()[:6]
                         h,k,l,m1 = [int(h),int(k),int(l),int(m1)]
-                    elif self.Super == 2:
-                        h,k,l,m1,m2,Fo,sigFo = S.split()[:7]
-                        h,k,l,m1,m2 = [int(h),int(k),int(l),int(m1),int(m2)]
-                    elif self.Super == 3:
-                        h,k,l,m1,m2,m3,Fo,sigFo = S.split()[:8]
-                        h,k,l,m1,m2,m3 = [int(h),int(k),int(l),int(m1),int(m2),int(m3)]                        
                 except ValueError:  #skipping text at front
                     text = S.split()
@@ -185 +181 @@
                 elif self.Super == 1:
                     self.RefDict['RefList'].append([h,k,l,m1,0,0,Fo,sigFo,0,Fo,0,0,0])
-                elif self.Super == 2:
-                    self.RefDict['RefList'].append([h,k,l,m1,m2,0,0,Fo,sigFo,0,Fo,0,0,0])
-                elif self.Super == 3:
-                    self.RefDict['RefList'].append([h,k,l,m1,m2,m3,0,0,Fo,sigFo,0,Fo,0,0,0])
             self.errors = 'Error after reading reflections (unexpected!)'
             self.RefDict['RefList'] = np.array(self.RefDict['RefList'])