Changeset 2233

Timestamp:

Apr 30, 2016 8:37:25 PM (7 years ago)

Author:

vondreele

Message:

force transposed phase atoms to be in unit cell
modify structure plot to reflect moved, transposed, etc. atoms directly

Location:

trunk

Files:

• GSASIIlattice.py (modified) (1 diff)
• GSASIIphsGUI.py (modified) (7 diffs)

trunk/GSASIIlattice.py

@@ -252 +252 @@
                 newAtoms += moreAtoms
     for atom in newAtoms:
-        atom[cx:cx+3] = TransformXYZ(atom[cx:cx+3],invTrans.T,Vec)
+        atom[cx:cx+3] = TransformXYZ(atom[cx:cx+3],invTrans.T,Vec)%1.
         if atom[cia] == 'A':
             atom[cia+2:cia+8] = TransformU6(atom[cia+2:cia+8],invTrans)

trunk/GSASIIphsGUI.py

@@ -1655 +1655 @@
         FillAtomsGrid(Atoms)
         event.StopPropagation()
+        data['Drawing']['Atoms'] = []
+        UpdateDrawAtoms()
         G2plt.PlotStructure(G2frame,data)
                 
@@ -1672 +1674 @@
                 {'SS1':{'waveType':'Fourier','Sfrac':[],'Spos':[],'Sadp':[],'Smag':[]}}])
         SetupGeneral()
-        if 'Atoms' in data['Drawing']:            
-            DrawAtomAdd(data['Drawing'],atomData[-1])
+        data['Drawing']['Atoms'] = []
+        UpdateDrawAtoms()
+        G2plt.PlotStructure(G2frame,data)
+#        if 'Atoms' in data['Drawing']:            
+#            DrawAtomAdd(data['Drawing'],atomData[-1])
 
     def OnAtomInsert(event):
@@ -1681 +1686 @@
             FillAtomsGrid(Atoms)
             event.StopPropagation()
+            data['Drawing']['Atoms'] = []
+            UpdateDrawAtoms()
             G2plt.PlotStructure(G2frame,data)
         
@@ -1891 +1898 @@
                 {'SS1':{'waveType':'Fourier','Sfrac':[],'Spos':[],'Sadp':[],'Smag':[]}}])
         SetupGeneral()
+        data['Drawing']['Atoms'] = []
+        UpdateDrawAtoms()
+        G2plt.PlotStructure(G2frame,data)
 
     def AtomDelete(event):
@@ -2032 +2042 @@
                     FillAtomsGrid(Atoms)
                 dlg.Destroy()
+            data['Drawing']['Atoms'] = []
+            UpdateDrawAtoms()
+            G2plt.PlotStructure(G2frame,data)
+        else:
+            print "select one or more rows of atoms"
+            G2frame.ErrorDialog('Select atom',"select one or more atoms then redo")
 
     def AtomTransform(event):
@@ -2082 +2098 @@
             else:
                 Atoms.ForceRefresh()
+            data['Drawing']['Atoms'] = []
+            UpdateDrawAtoms()
+            G2plt.PlotStructure(G2frame,data)
         else:
             print "select one or more rows of atoms"
@@ -7341 +7360 @@
         G2frame.dataFrame.Bind(wx.EVT_MENU, AtomModify, id=G2gd.wxID_ATOMSMODIFY)
         G2frame.dataFrame.Bind(wx.EVT_MENU, AtomTransform, id=G2gd.wxID_ATOMSTRANSFORM)
-        G2frame.dataFrame.Bind(wx.EVT_MENU, AtomRotate, id=G2gd.wxID_ATOMSROTATE)
+#        G2frame.dataFrame.Bind(wx.EVT_MENU, AtomRotate, id=G2gd.wxID_ATOMSROTATE)
         G2frame.dataFrame.Bind(wx.EVT_MENU, MakeMolecule, id=G2gd.wxID_MAKEMOLECULE)
         G2frame.dataFrame.Bind(wx.EVT_MENU, OnReloadDrawAtoms, id=G2gd.wxID_RELOADDRAWATOMS)