Changeset 3681 for trunk/GSASIIpwdGUI.py

Timestamp:

Oct 17, 2018 1:37:42 PM (3 years ago)

Author:

vondreele

Message:

change Panalytical importer to read multi xrdMeasurement blocks - can each have multiple scans; all recorded as separate PWDR histograms.
Begin implementation of access to Bilbao SUBGROUPS routine
some work on incommensurate magnetic structure stuff
Add new option for PWDR contour plots to show temperature on y-axis

File:

• trunk/GSASIIpwdGUI.py (modified) (5 diffs)

trunk/GSASIIpwdGUI.py

@@ -3117 +3117 @@
             ssopt['SGData'] = SGData
         data = [controls,bravais,cells,dminx,ssopt,magcells]
+        G2frame.dataWindow.RunSubGroups.Enable(True)
         G2frame.GPXtree.SetItemPyData(UnitCellsId,data)
         OnHklShow(None)
@@ -3162 +3163 @@
             if not ssopt.get('Use',False):
                 G2frame.dataWindow.RunSubGroupsMag.Enable(True)
+        G2frame.dataWindow.RunSubGroups.Enable(True)
         G2frame.GPXtree.SetItemPyData(UnitCellsId,data)
         G2frame.dataWindow.RefineCell.Enable(True)
@@ -3187 +3189 @@
         controls[13] = SGData['SpGrp']
 #        G2frame.GPXtree.SetItemPyData(UnitCellsId,[controls,bravais,cells,dmin,ssopt])
+        G2frame.dataWindow.RunSubGroups.Enable(True)
         G2frame.dataWindow.RefineCell.Enable(True)
         OnHklShow(None)
@@ -3627 +3630 @@
             phase['Keep'] = False
         return uAtms
+
+    def OnRunSubs(event):
+#        import SUBGROUPS as kSUB
+        G2frame.dataWindow.RunSubGroupsMag.Enable(False)
+        pUCid = G2gd.GetGPXtreeItemId(G2frame,G2frame.PatternId, 'Unit Cells List')
+        controls,bravais,cells,dminx,ssopt,magcells = G2frame.GPXtree.GetItemPyData(pUCid)
+        E,SGData = G2spc.SpcGroup(controls[13])
+        kvec = ['0','0','0',' ',' ',' ',' ',' ',' ',' ']
+        Kx = [' ','0','1/2','-1/2','1/3','-1/3','2/3','1']
+        Ky = [' ','0','1/2','1/3','2/3','1']
+        Kz = [' ','0','1/2','3/2','1/3','2/3','1']
+        dlg = G2G.MultiDataDialog(G2frame,title='SUBGROUPS options',
+            prompts=[' kx1 as fr.',' ky1 as fr.',' kz1 as fr.',' kx2 as fr.',' ky2 as fr.',' kz2 as fr.', \
+                     ' kx3 as fr.',' ky3 as fr.',' kz3 as fr.', \
+                     ' Use whole star',' Filter by','preserve axes','max unique'],
+            values=kvec[:9]+[False,'',True,100],
+            limits=[Kx[1:],Ky[1:],Kz[1:],Kx,Ky,Kz,Kx,Ky,Kz,[True,False],['',' Landau transition',' Only maximal subgroups',],
+                [True,False],[1,100]],
+            formats=['choice','choice','choice','choice','choice','choice','choice','choice','choice','bool','choice',
+                    'bool','%d',])
+        if dlg.ShowModal() == wx.ID_OK:
+            subcells = []
+            newVals = dlg.GetValues()
+            kvec[:9] = newVals[:9]
+            nkvec = kvec.index(' ')
+            star = newVals[9]
+            filterby = newVals[10]
+            keepaxes = newVals[11]
+            maxequiv = newVals[12]
+            if 'maximal' in filterby:
+                maximal = True
+                Landau = False
+            elif 'Landau' in filterby:
+                maximal = False
+                Landau = True
+            else:
+                maximal = False
+                Landau = False            
+            if nkvec not in [0,3,6,9]:
+                wx.MessageBox('Error: check your propagation vector(s)',
+                    caption='Bilbao SUBGROUPS setup error',style=wx.ICON_EXCLAMATION)
+                return
+            if nkvec in [6,9] and Landau:
+                wx.MessageBox('Error, multi k-vectors & Landau not compatible',
+                    caption='Bilbao SUBGROUPS setup error',style=wx.ICON_EXCLAMATION)
+                return
+        print('run Bilbao SUBGROUPS - TBD')
         
     def OnRunSubsMag(event):
         import kSUBGROUPSMAG as kMAG
+        G2frame.dataWindow.RunSubGroups.Enable(False)
         pUCid = G2gd.GetGPXtreeItemId(G2frame,G2frame.PatternId, 'Unit Cells List')
         controls,bravais,cells,dminx,ssopt,magcells = G2frame.GPXtree.GetItemPyData(pUCid)
@@ -3731 +3782 @@
     G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.IndexMenu)
     G2frame.Bind(wx.EVT_MENU, OnIndexPeaks, id=G2G.wxID_INDEXPEAKS)
+    G2frame.Bind(wx.EVT_MENU, OnRunSubs, id=G2G.wxID_RUNSUB)
     G2frame.Bind(wx.EVT_MENU, OnRunSubsMag, id=G2G.wxID_RUNSUBMAG)
     G2frame.Bind(wx.EVT_MENU, CopyUnitCell, id=G2G.wxID_COPYCELL)