Changeset 3587

Timestamp:

Sep 6, 2018 3:01:57 PM (5 years ago)

Author:

vondreele

Message:

further work on magnetic structures:
now proper symmetry processing of Bilbao results
add dialog message about "please cite" when k-SUBGROUPSMAG is used
clean failure (e.g. no crash) if internet not connected
modify UseMagAtomDialog? to offer "Delete" for "un keep" a mag solution

Location:

trunk

Files:

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

trunk/GSASIIlattice.py

@@ -422 +422 @@
     phase['SGData'] = G2spc.SpcGroup(SpGrp)[1]
     BNSlatt = phase['SGData']['SGLatt']
+    phase['SGData']['SGSpin'] = G2spc.GetSGSpin(phase['SGData'],result[0])
+    phase['SGData']['GenSym'],phase['SGData']['GenFlg'],BNSsym = G2spc.GetGenSym(phase['SGData'])
     if result[1]:
         BNSlatt += '_'+result[1]
-        phase['SGData']['GenSym'],phase['SGData']['GenFlg'],BNSsym = G2spc.GetGenSym(phase['SGData'])
         phase['SGData']['BNSlattsym'] = [BNSlatt,BNSsym[BNSlatt]]
         G2spc.ApplyBNSlatt(phase['SGData'],phase['SGData']['BNSlattsym'])
-    else:
-        phase['SGData']['GenSym'],phase['SGData']['GenFlg'],BNSsym = G2spc.GetGenSym(phase['SGData'])
+    phase['SGData']['SpnFlp'] = G2spc.GenMagOps(phase['SGData'])[1]
     phase['SGData']['MagSpGrp'] = G2spc.MagSGSym(phase['SGData'])
-    phase['SGData']['SpnFlp'] = G2spc.GenMagOps(phase['SGData'])[1]
     return phase
 

trunk/GSASIIphsGUI.py

@@ -550 +550 @@
     '''Get user selected magnetic atoms after cell transformation
     '''
-    def __init__(self,parent,Atoms,atCodes,atMxyz):
+    def __init__(self,parent,Atoms,atCodes,atMxyz,ifDelete=False):
         wx.Dialog.__init__(self,parent,wx.ID_ANY,'Magnetic atom selection', 
             pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
@@ -557 +557 @@
         self.atCodes = atCodes
         self.atMxyz = atMxyz
+        self.ifDelete = ifDelete
         self.Use = len(self.Atoms)*[True,]
         self.Draw()
@@ -590 +591 @@
         mainSizer.Add(atmSizer)
         
-        OkBtn = wx.Button(self.panel,-1,"Ok")
-        OkBtn.Bind(wx.EVT_BUTTON, self.OnOk)
-        cancelBtn = wx.Button(self.panel,-1,"Cancel")
-        cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel)
+        YesBtn = wx.Button(self.panel,-1,"Yes")
+        YesBtn.Bind(wx.EVT_BUTTON, self.OnYes)
+        NoBtn = wx.Button(self.panel,-1,"No")
+        NoBtn.Bind(wx.EVT_BUTTON, self.OnNo)
         btnSizer = wx.BoxSizer(wx.HORIZONTAL)
         btnSizer.Add((20,20),1)
-        btnSizer.Add(OkBtn)
+        btnSizer.Add(YesBtn)
         btnSizer.Add((20,20),1)
-        btnSizer.Add(cancelBtn)
+        btnSizer.Add(NoBtn)
+        if self.ifDelete:
+            DeleteBtn = wx.Button(self.panel,-1,"Delete")
+            DeleteBtn.Bind(wx.EVT_BUTTON, self.OnDelete)
+            btnSizer.Add((20,20),1)
+            btnSizer.Add(DeleteBtn)
         btnSizer.Add((20,20),1)
         
@@ -615 +621 @@
         return useAtoms,useatCodes
 
-    def OnOk(self,event):
+    def OnYes(self,event):
         parent = self.GetParent()
         parent.Raise()
-        self.EndModal(wx.ID_OK)
-
-    def OnCancel(self,event):
+        self.EndModal(wx.ID_YES)
+
+    def OnNo(self,event):
         parent = self.GetParent()
         parent.Raise()
-        self.EndModal(wx.ID_CANCEL)
+        self.EndModal(wx.ID_NO)
+            
+    def OnDelete(self,event):
+        parent = self.GetParent()
+        parent.Raise()
+        self.EndModal(wx.ID_DELETE)
             
                 
@@ -2405 +2416 @@
                         CSI = G2spc.GetCSpqinel(SGData['SpnFlp'],dupDir)
                         atMxyz.append(CSI[0])
-                    dlg = UseMagAtomDialog(G2frame,Atoms,atCodes,atMxyz)
+                    dlg = UseMagAtomDialog(G2frame,Atoms,atCodes,atMxyz,ifDelete=False)
                     try:
-                        if dlg.ShowModal() == wx.ID_OK:
+                        if dlg.ShowModal() == wx.ID_YES:
                             newPhase['Atoms'],atCodes = dlg.GetSelection()
                             generalData['Lande g'] = len(generalData['AtomTypes'])*[2.,]
@@ -2438 +2449 @@
         magData = G2frame.GPXtree.GetItemPyData(UnitCellsId)[5]
         magKeep = []
+        magIds = []
         magchoices = []
-        for magdata in magData:
+        for mid,magdata in enumerate(magData):
             if magdata['Keep']:
                 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))
         if not len(magKeep):
@@ -2453 +2466 @@
             sel = dlg.GetSelection()
             magchoice = magKeep[sel]
+            magId = magIds[sel]
             phaseName = '%s mag_%d'%(data['General']['Name'],sel)
             newPhase = copy.deepcopy(data)
@@ -2477 +2491 @@
                 AtCods.append(atCodes[ia])
                 atMxyz.append(CSI[0])
-            dlg = UseMagAtomDialog(G2frame,Atms,AtCods,atMxyz)
+            dlg = UseMagAtomDialog(G2frame,Atms,AtCods,atMxyz,ifDelete=True)
             try:
-                if dlg.ShowModal() == wx.ID_OK:
+                opt = dlg.ShowModal()
+                if  opt == wx.ID_YES:
                     newPhase['Atoms'],atCodes = dlg.GetSelection()
                     generalData['Lande g'] = len(generalData['AtomTypes'])*[2.,]
-                else:
+                elif opt == wx.ID_DELETE:
+                    magData[magId]['Keep'] = False
+                    return
+                else:   #wx.ID_NO
                     return
             finally:

trunk/GSASIIpwdGUI.py

@@ -3453 +3453 @@
             magAtms = [atom for atom in controls[14] if atom[1] == atype]
             wx.BeginBusyCursor()
+            wx.MessageBox(''' For use of k-SUBGROUPSMAG, please cite:
+      Symmetry-Based Computational Tools for Magnetic Crystallography,
+      J.M. Perez-Mato, S.V. Gallego, E.S. Tasci, L. Elcoro, G. de la Flor, and M.I. Aroyo
+      Annu. Rev. Mater. Res. 2015. 45,217-48.
+      doi: 10.1146/annurev-matsci-070214-021008''',caption='Bilbao k-SUBGROUPSMAG',style=wx.ICON_INFORMATION)
+            
             MAXMAGN = kMAG.GetNonStdSubgroupsmag(SGData,kvec,star,Landau,intermed)
             wx.EndBusyCursor()
+            if MAXMAGN is None:
+                wx.MessageBox('Check your internet connection?',caption='Bilbao k-SUBGROUPSMAG error',style=wx.ICON_EXCLAMATION)
+                return
             for result in MAXMAGN:
                 if result[0].strip().endswith("1'"):    #skip gray groups

trunk/GSASIIspc.py

@@ -861 +861 @@
             SGData['SGSpin'].append(-1)
     elif '_S' in BNS:
-        SGData['SGSpin'][-1] = -1
-        SGData['SGSpin'] += [-1,-1,-1,]
+        SGData['SGSpin'] += [1,1,1,]
         Tmat *= 2.0
     else: