Changeset 862

Timestamp:

Mar 2, 2013 9:19:42 AM (10 years ago)

Author:

vondreele

Message:

start on a reload of atom coordinates
small fix to rb stuff - redraw uses ball & sticks or sticks for macromolecules

Location:

trunk

Files:

• GSASIIgrid.py (modified) (2 diffs)
• GSASIIphsGUI.py (modified) (6 diffs)

trunk/GSASIIgrid.py

@@ -60 +60 @@
 [ wxID_ATOMSEDITADD, wxID_ATOMSEDITINSERT, wxID_ATOMSEDITDELETE, wxID_ATOMSREFINE, 
     wxID_ATOMSMODIFY, wxID_ATOMSTRANSFORM, wxID_ATOMSVIEWADD, wxID_ATOMVIEWINSERT,
-    wxID_RELOADDRAWATOMS,wxID_ATOMSDISAGL,wxID_ATOMMOVE,wxID_RBAPPEND,
+    wxID_RELOADDRAWATOMS,wxID_ATOMSDISAGL,wxID_ATOMMOVE,wxID_RBAPPEND,wxID_ATOMSREIMPORT,
     wxID_ASSIGNATMS2RB
-] = [wx.NewId() for item in range(13)]
+] = [wx.NewId() for item in range(14)]
 
 [ wxID_DRAWATOMSTYLE, wxID_DRAWATOMLABEL, wxID_DRAWATOMCOLOR, wxID_DRAWATOMRESETCOLOR, 
@@ -1142 +1142 @@
         self.AtomEdit.Append(id=wxID_RELOADDRAWATOMS, kind=wx.ITEM_NORMAL,text='Reload draw atoms',
             help='Reload atom drawing list')
+        self.AtomEdit.Append(id=wxID_ATOMSREIMPORT, kind=wx.ITEM_NORMAL,text='Reimport atoms',
+            help='Reimport atoms from file; sequence must match')
         self.AtomCompute.Append(id=wxID_ATOMSDISAGL, kind=wx.ITEM_NORMAL,text='Distances && Angles',
             help='Compute distances & angles for selected atoms')

trunk/GSASIIphsGUI.py

@@ -1507 +1507 @@
             except KeyError:        # inside DistAngle for missing atom types in DisAglCtls
                 print '**** ERROR - try again but do "Reset" to fill in missing atom types ****'
+                
+    def OnReImport(event):
+# sort of the right idea but don't want new tree entry!
+#        G2frame._Add_ImportMenu_Phase(G2frame.dataFrame.AtomEdit)
+        print 'reimport atoms from file to be developed'
                         
 ################################################################################
@@ -3062 +3067 @@
             G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Rigid bodies'))
         Indx = {}
+        atomStyle = 'balls & sticks'
+        if 'macro' in general['Type']:
+            atomStyle = 'sticks'
         
         def OnThermSel(event):       #needs to be seen by VecRbSizer!
@@ -3140 +3148 @@
                         data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
                     data['Drawing']['Atoms'] = []
-                    UpdateDrawAtoms('balls & sticks')
+                    UpdateDrawAtoms(atomStyle)
                     G2plt.PlotStructure(G2frame,data)
                 except ValueError:
@@ -3166 +3174 @@
                         data['Atoms'][AtLookUp[id]][cx:cx+3] = newXYZ[i]
                     data['Drawing']['Atoms'] = []
-                    UpdateDrawAtoms('balls & sticks')
+                    UpdateDrawAtoms(atomStyle)
                     G2plt.PlotStructure(G2frame,data)
                 except ValueError:
@@ -3224 +3232 @@
                 Obj.SetValue("%10.3f"%(RBObj['Torsions'][item][0]))                
                 data['Drawing']['Atoms'] = []
-                UpdateDrawAtoms('balls & sticks')
+                UpdateDrawAtoms(atomStyle)
                 drawAtoms.ClearSelection()
                 G2plt.PlotStructure(G2frame,data)
@@ -4293 +4301 @@
             G2frame.dataFrame.Bind(wx.EVT_MENU, OnReloadDrawAtoms, id=G2gd.wxID_RELOADDRAWATOMS)
             G2frame.dataFrame.Bind(wx.EVT_MENU, OnDistAngle, id=G2gd.wxID_ATOMSDISAGL)
+            G2frame.dataFrame.Bind(wx.EVT_MENU, OnReImport, id=G2gd.wxID_ATOMSREIMPORT)
             FillAtomsGrid(Atoms)
         elif text == 'General':