Changeset 3616

Timestamp:

Sep 20, 2018 11:24:54 AM (5 years ago)

Author:

vondreele

Message:

change phase names etc. for magnetic structures to have the k-SUBgroupsMag no.
show kvector used in results table

Location:

trunk

Files:

• GSASIIphsGUI.py (modified) (2 diffs)
• GSASIIpwdGUI.py (modified) (8 diffs)
• GSASIIspc.py (modified) (1 diff)

trunk/GSASIIphsGUI.py

@@ -2470 +2470 @@
         for mid,magdata in enumerate(magData):
             if magdata['Keep']:
+                magdata['No.'] = mid
                 trans = G2spc.Trans2Text(magdata['Trans'])
                 vec = G2spc.Latt2text([magdata['Uvec'],])
                 magKeep.append(magdata)
                 magIds.append(mid)
-                magchoices.append('%s; (%s) + (%s)'%(magdata['Name'],trans,vec))
+                magchoices.append('(%d) %s; (%s) + (%s)'%(mid,magdata['Name'],trans,vec))
         if not len(magKeep):
             G2frame.ErrorDialog('Magnetic phase selection error','No magnetic phases found; be sure to "Keep" some')
@@ -2484 +2485 @@
             magchoice = magKeep[sel]
             magId = magIds[sel]
-            phaseName = '%s mag_%d'%(data['General']['Name'],sel)
+            phaseName = '%s mag_%d'%(data['General']['Name'],magchoice['No.'])
             newPhase = copy.deepcopy(data)
             newPhase['ranId'] = ran.randint(0,sys.maxsize),

trunk/GSASIIpwdGUI.py

@@ -3123 +3123 @@
     def LoadUnitCell(event):
         controls,bravais,cells,dminx,ssopt,magcells = G2frame.GPXtree.GetItemPyData(UnitCellsId)
+        controls = controls[:14]+[['0','0','0',' ',' ',' '],[],]
+        data = controls,bravais,cells,dminx,ssopt,magcells
+        G2frame.GPXtree.SetItemPyData(UnitCellsId,data)
         pId = G2gd.GetGPXtreeItemId(G2frame,G2frame.root, 'Phases')
         if not pId: return
@@ -3156 +3159 @@
                 if len(G2elem.GetMFtable([atom[ct],],[2.0,])):
                     testAtoms.append(atom[:cx+3])
-            controls.append(testAtoms)
+            controls[15] = testAtoms
             G2frame.dataWindow.RunSubGroupsMag.Enable(True)
         G2frame.dataWindow.RefineCell.Enable(True)
@@ -3501 +3504 @@
         controls,bravais,cells,dminx,ssopt,magcells = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(G2frame,G2frame.PatternId, 'Unit Cells List'))
         E,SGData = G2spc.SpcGroup(controls[13])
-        if len(controls) > 14:
-            testAtoms = ['',]+list(set([atom[1] for atom in controls[14]]))
-        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']
+        testAtoms = ['',]+list(set([atom[1] for atom in controls[15]]))
+        kvec = ['0','0','0','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='k-SUBGROUPSMAG options',
             prompts=[' kx1 as fr.',' ky1 as fr.',' kz1 as fr.',' kx2 as fr.',' ky2 as fr.',' kz2 as fr.',\
@@ -3524 +3526 @@
             atype = newVals[10]
             allmom = newVals[11]
-            magAtms = [atom for atom in controls[14] if atom[1] == atype]
+            magAtms = [atom for atom in controls[15] if atom[1] == atype]
             wx.BeginBusyCursor()
             wx.MessageBox(''' For use of k-SUBGROUPSMAG, please cite:
@@ -3541 +3543 @@
                     caption='Bilbao k-SUBGROUPSMAG error',style=wx.ICON_EXCLAMATION)
                 return
+            controls[14] = kvec
             for result in MAXMAGN:
                 if result[0].strip().endswith("1'"):    #skip gray groups
@@ -3860 +3863 @@
         if 'N' in Inst['Type'][0]:
             G2frame.dataWindow.RunSubGroupsMag.Enable(True)
-        mainSizer.Add(wx.StaticText(parent=G2frame.dataWindow,label='\n Magnetic cells from Bilbao k-SUBGROUPSMAG:'),0,WACV)
+        
+        Label = '\n Magnetic cells from Bilbao k-SUBGROUPSMAG for %s; kvec1: (%s), kvec2: (%s):'%(SGData['SpGrp'],''.join(controls[14][:3]),''.join(controls[14][3:]))
+        mainSizer.Add(wx.StaticText(parent=G2frame.dataWindow,label=Label),0,WACV)
         rowLabels = []
+        for i in range(len(magcells)): rowLabels.append(str(i+1))
         colLabels = ['Space Gp.','Try','Keep','Trans','Vec','a','b','c','alpha','beta','gamma','Volume']
         Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_BOOL,wg.GRID_VALUE_BOOL,wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]+ \
@@ -3867 +3873 @@
         table = []
         for phase in magcells:
-            rowLabels.append('')
             cell  = list(phase['Cell'])
             trans = G2spc.Trans2Text(phase['Trans'])
@@ -3877 +3882 @@
         magDisplay.SetTable(MagCellsTable, True)
         magDisplay.Bind(wg.EVT_GRID_CELL_LEFT_CLICK,RefreshMagCellsGrid)
-        magDisplay.SetRowLabelSize(0)
         magDisplay.AutoSizeColumns(False)
         for r in range(magDisplay.GetNumberRows()):

trunk/GSASIIspc.py

@@ -1118 +1118 @@
 
 def getlattSym(Trans):
-    Fives = {'ababc':'abc','bcbca':'cba','acacb':'acb'}
+    Fives = {'ababc':'abc','bcbca':'cba','acacb':'acb','cabab':'cab'}
     transText = Trans2Text(Trans)
     lattSym = ''