Changeset 1643

Timestamp:

Feb 10, 2015 12:24:35 PM (10 years ago)

Author:

vondreele

Message:

fix input of TOF hkl data
fix bond angle calculations
fix 2D & 3D hkl plotting

Location:

trunk

Files:

• GSASII.py (modified) (2 diffs)
• GSASIIIO.py (modified) (2 diffs)
• GSASIImath.py (modified) (1 diff)
• GSASIIplot.py (modified) (3 diffs)
• GSASIIpwdGUI.py (modified) (2 diffs)
• GSASIIspc.py (modified) (1 diff)
• GSASIIstrMain.py (modified) (1 diff)

trunk/GSASII.py ¶

@@ -755 +755 @@
                     Id = self.PatternTree.AppendItem(parent=self.root,text=HistName)
                     if not Bank['RefDict'].get('FF'):
-                        Bank['RefDict']['FF'] = [{} for i in range(len(Bank['RefDict']['RefList']))]
+                        Bank['RefDict']['FF'] = {}
                     self.PatternTree.SetItemPyData(Id,[valuesdict,Bank['RefDict']])
                     Sub = self.PatternTree.AppendItem(Id,text='Instrument Parameters')
@@ -767 +767 @@
                 print 'Read structure factor table '+str(HistName)+' from file '+str(self.lastimport)
                 if not rd.RefDict.get('FF'):
-                    rd.RefDict['FF'] = [{} for i in range(len(rd.RefDict['RefList']))]
+                    rd.RefDict['FF'] = {}
                 Id = self.PatternTree.AppendItem(parent=self.root,text=HistName)
                 self.PatternTree.SetItemPyData(Id,[valuesdict,rd.RefDict])

trunk/GSASIIIO.py ¶

@@ -1685 +1685 @@
         'self.Parameters is a list with two dicts for data parameter settings'
         self.InitParameters()
-        self.RefDict = {'RefList':[],'FF':[],'Super':0}
+        self.RefDict = {'RefList':[],'FF':{},'Super':0}
         self.Banks = []             #for multi bank data (usually TOF)
         '''self.RefDict is a dict containing the reflection information, as read from the file.
@@ -1699 +1699 @@
         self.InitParameters()
         self.Banks = []             #for multi bank data (usually TOF)
-        self.RefDict = {'RefList':[],'FF':[],'Super':0}
+        self.RefDict = {'RefList':[],'FF':{},'Super':0}
         
     def InitParameters(self):

trunk/GSASIImath.py ¶

@@ -1090 +1090 @@
     '''
     def calcVec(Ox,Tx,U,inv,C,M,T,Amat):
-        TxT = inv*(np.inner(M,Tx)+T)+C
-        TxT = G2spc.MoveToUnitCell(TxT)+U
+        TxT = inv*(np.inner(M,Tx)+T)+C+U
         return np.inner(Amat,(TxT-Ox))
         

trunk/GSASIIplot.py ¶

@@ -527 +527 @@
 ################################################################################
 
-def Plot3DSngl(G2frame,newPlot=False,Data=None,hklRef=None,Title='no phase'):
+def Plot3DSngl(G2frame,newPlot=False,Data=None,hklRef=None,Title=False):
     '''3D Structure factor plotting package - displays reflections as rings proportional
         to F, F**2, etc. as requested as 3D array
@@ -545 +545 @@
                     print "PIL/pillow Image module not present. Cannot save images without this"
                     raise Exception("PIL/pillow Image module not found")
-            Fname = os.path.join(Mydir,generalData['Name']+'.'+mode)
+            try:
+                Fname = os.path.join(Mydir,generalData['Name']+'.'+mode)
+            except NameError:   #for when generalData doesn't exist!
+                Fname = os.path.join(Mydir,'unknown'+'.'+mode)
+            print Fname+' saved'
             size = Page.canvas.GetSize()
             glPixelStorei(GL_UNPACK_ALIGNMENT, 1)
@@ -600 +604 @@
             
     Name = G2frame.PatternTree.GetItemText(G2frame.PatternId)
-    if Title != 'no phase': #NB: save image as e.g. jpeg will fail if no phase; MyDir is unknown
+    if Title: #NB: save image as e.g. jpeg will fail if False; MyDir is unknown
         generalData = G2frame.GetPhaseData()[Title]['General']
         cell = generalData['Cell'][1:7]

trunk/GSASIIpwdGUI.py ¶

@@ -2869 +2869 @@
         Super = General.get('Super',0)
         SuperVec = General.get('SuperVec',[])
-        refList = np.array(data[phaseName]['RefList'])
+        if 'list' in str(type(data)):   #single crystal data is 2 dict in list
+            refList = data[1]['RefList']
+        else:                           #powder data is a dict of dicts; each same structure as SC 2nd dict
+            refList = np.array(data[phaseName]['RefList'])
         FoMax = np.max(refList.T[8+Super])
         Hmin = np.array([int(np.min(refList.T[0])),int(np.min(refList.T[1])),int(np.min(refList.T[2]))])
@@ -2886 +2889 @@
         Super = General.get('Super',0)
         SuperVec = General.get('SuperVec',[])
-        refList = np.array(data[phaseName]['RefList'])
+        if 'list' in str(type(data)):   #single crystal data is 2 dict in list
+            refList = data[1]['RefList']
+        else:                           #powder data is a dict of dicts; each same structure as SC 2nd dict
+            refList = np.array(data[phaseName]['RefList'])
         FoMax = np.max(refList.T[8+Super])
         Hmin = np.array([int(np.min(refList.T[0])),int(np.min(refList.T[1])),int(np.min(refList.T[2]))])

trunk/GSASIIspc.py ¶

@@ -1155 +1155 @@
 
     '''
-    hklf = HKL+[0,]
+    hklf = list(HKL)+[0,]       #could be numpy array!
     Ops = SGData['SGOps']
     OpM = np.array([op[0] for op in Ops])

trunk/GSASIIstrMain.py ¶

@@ -527 +527 @@
                         if i <= j: continue
                         AngArray[Oatom[0]].append((i,j,
-                                                   G2mth.getAngSig(VectA[i],VectA[j],Amat,SGData,covData)
-                                                   ))
+                            G2mth.getAngSig(VectA[i],VectA[j],Amat,SGData,covData)))
     return AtomLabels,DistArray,AngArray