Changeset 2116

Timestamp:

Jan 7, 2016 12:40:19 PM (7 years ago)

Author:

vondreele

Message:

change error message about 'X' space groups!
add Transform stub in General Compute menu - see bottom of General stuff in G2phsGUI

Location:

trunk

Files:

• GSASIIgrid.py (modified) (2 diffs)
• GSASIIphsGUI.py (modified) (3 diffs)
• imports/G2phase.py (modified) (1 diff)

trunk/GSASIIgrid.py

@@ -57 +57 @@
     wxID_CHARGEFLIP, wxID_PEAKSUNIQUE, wxID_PEAKSDELETE, wxID_PEAKSDA,
     wxID_PEAKSDISTVP, wxID_PEAKSVIEWPT, wxID_FINDEQVPEAKS,wxID_SHOWBONDS,wxID_MULTIMCSA,
-    wxID_SINGLEMCSA,wxID_4DCHARGEFLIP,
-] = [wx.NewId() for item in range(16)]
+    wxID_SINGLEMCSA,wxID_4DCHARGEFLIP,wxID_TRANSFORMSTRUCTURE,
+] = [wx.NewId() for item in range(17)]
 
 [ wxID_PWDRADD, wxID_HKLFADD, wxID_PWDANALYSIS, wxID_PWDCOPY, wxID_PLOTCTRLCOPY, 
@@ -1210 +1210 @@
         self.GeneralCalc.Append(help='Run Monte Carlo - Simulated Annealing on multiprocessors',id=wxID_MULTIMCSA, kind=wx.ITEM_NORMAL,
             text='Multi MC/SA')            #currently not useful
+        self.GeneralCalc.Append(help='Transform crystal structure',id=wxID_TRANSFORMSTRUCTURE, kind=wx.ITEM_NORMAL,
+            text='Transform')
         self.PostfillDataMenu()
         

trunk/GSASIIphsGUI.py

@@ -1174 +1174 @@
         G2frame.dataFrame.SetStatusText('')
         SetPhaseWindow(G2frame.dataFrame,General,mainSizer,Scroll)
+        
+    def OnTransform(event):
+        '''What is needed here? Get user to refer to Intl. Tables 1A (or Bilbao server) & use new
+        space group, cell transformation & origin displacement (if needed) given therein.
+        Do this in popup dialog box with OK, Cancel buttons; if OK
+        apply to lattice parameters & atom position/Uij parameters
+        need to start with full unit cell contents, transform & then filter out symm. equiv.
+        '''
+        print 'Transform crystal structure - TBD'
+        
+                    
 
 ################################################################################
@@ -5700 +5711 @@
         data['MCSA']['Results'] = []
         UpdateMCSA()
-                    
+        
 ################################################################################
 ##### Pawley routines
@@ -6388 +6399 @@
         G2frame.dataFrame.Bind(wx.EVT_MENU, OnRunSingleMCSA, id=G2gd.wxID_SINGLEMCSA)
         G2frame.dataFrame.Bind(wx.EVT_MENU, OnRunMultiMCSA, id=G2gd.wxID_MULTIMCSA)
+        G2frame.dataFrame.Bind(wx.EVT_MENU, OnTransform, id=G2gd.wxID_TRANSFORMSTRUCTURE)
         # Data
         FillSelectPageMenu(TabSelectionIdDict, G2frame.dataFrame.DataMenu)

trunk/imports/G2phase.py

@@ -413 +413 @@
             elif 'spgroup' in S:
                 if 'X' in S:
-                    raise self.ImportException("Supersymmetry "+S+" too high; GSAS-II limited to (3+1) supersymmetry")            
+                    raise self.ImportException("Ad hoc Supersymmetry centering "+S+" not allowed in GSAS-II")            
                 SpGrp = S.split()[1]
                 SuperSg = ''