Changeset 3585

Timestamp:

Sep 5, 2018 9:31:18 AM (5 years ago)

Author:

vondreele

Message:

change Bilbao dialog to use fractions for kx,ky,kz (not decimals) - Modify MultiFloatDialog? to allow strings
fix transform matrix issues - test with trigonal passes
fill in missing space groups in altSettingOrtho (e.g. P 2 2 2)
fix application of BNS centering on transform & Bilbao selection

Location:

trunk

Files:

• GSASIIctrlGUI.py (modified) (2 diffs)
• GSASIIlattice.py (modified) (1 diff)
• GSASIIphsGUI.py (modified) (4 diffs)
• GSASIIpwdGUI.py (modified) (4 diffs)
• GSASIIspc.py (modified) (4 diffs)

trunk/GSASIIctrlGUI.py

@@ -2271 +2271 @@
             if 'bool' in format:
                 self.values[id] = Obj.GetValue()
+            elif 'str' in format:
+                try:
+                    val = Obj.GetValue()
+                    if val not in limits:
+                        raise ValueError
+                except ValueError:
+                    val = self.values[id]
+                self.values[id] = val
+                Obj.SetValue('%s'%(val))
             else:
                 try:
@@ -2292 +2301 @@
                 valItem.Bind(wx.EVT_CHECKBOX,OnValItem)
                 valItem.SetValue(value)
+            elif 'str' in format:
+                valItem = wx.TextCtrl(self.panel,value='%s'%(value),style=wx.TE_PROCESS_ENTER)
+                valItem.Bind(wx.EVT_TEXT_ENTER,OnValItem)
+                valItem.Bind(wx.EVT_KILL_FOCUS,OnValItem)
+                valItem.SetValue('%s'%value)
             else:
                 valItem = wx.TextCtrl(self.panel,value=format%(value),style=wx.TE_PROCESS_ENTER)

trunk/GSASIIlattice.py

@@ -420 +420 @@
     SpGrp = G2spc.StandardizeSpcName(SpGp)
     phase['SGData'] = G2spc.SpcGroup(SpGrp)[1]
-    phase['SGData']['GenSym'],phase['SGData']['GenFlg'],BNSsym = G2spc.GetGenSym(phase['SGData'])
-    phase['SGData']['MagSpGrp'] = G2spc.MagSGSym(phase['SGData'])
-    phase['SGData']['SGSpin'] = G2spc.GetSGSpin(phase['SGData'],result[0])
     BNSlatt = phase['SGData']['SGLatt']
     if result[1]:
         BNSlatt += '_'+result[1]
-        BNSsym = G2spc.GetGenSym(phase['SGData'])[2]
+        phase['SGData']['GenSym'],phase['SGData']['GenFlg'],BNSsym = G2spc.GetGenSym(phase['SGData'])
         phase['SGData']['BNSlattsym'] = [BNSlatt,BNSsym[BNSlatt]]
         G2spc.ApplyBNSlatt(phase['SGData'],phase['SGData']['BNSlattsym'])  
-    phase['SGData']['GenSym'],phase['SGData']['GenFlg'],BNSsym = G2spc.GetGenSym(phase['SGData'])
     phase['SGData']['MagSpGrp'] = G2spc.MagSGSym(phase['SGData'])
     phase['SGData']['SpnFlp'] = G2spc.GenMagOps(phase['SGData'])[1]

trunk/GSASIIphsGUI.py

@@ -2389 +2389 @@
             else:
                 phaseName = newPhase['General']['Name']
-                newPhase,atCodes = G2lat.TransformPhase(data,newPhase,Trans,Uvec,Vvec,ifMag)
+                newPhase,atCodes = G2lat.TransformPhase(data,newPhase,Trans.T,Uvec,Vvec,ifMag)
                 detTrans = np.abs(nl.det(Trans))
                 generalData = newPhase['General']
@@ -2396 +2396 @@
                 Atoms = newPhase['Atoms']
                 if ifMag:
-                    atMxyz = []
+                    atMxyz = []                    
+                    G2spc.ApplyBNSlatt(SGData,SGData['BNSlattsym'])
                     SGData['GenSym'],SGData['GenFlg'],BNSsym = G2spc.GetGenSym(SGData)
                     SGData['OprNames'],SGData['SpnFlp'] = G2spc.GenMagOps(SGData)
@@ -2404 +2405 @@
                         CSI = G2spc.GetCSpqinel(SGData['SpnFlp'],dupDir)
                         atMxyz.append(CSI[0])
-                        print (atom[3:6],CSI)
                     dlg = UseMagAtomDialog(G2frame,Atoms,atCodes,atMxyz)
                     try:
@@ -2462 +2462 @@
             SGData = generalData['SGData']
             vvec = np.array([0.,0.,0.])
-            newPhase,atCodes = G2lat.TransformPhase(data,newPhase,magchoice['Trans'],magchoice['Uvec'],vvec,True)
+            newPhase,atCodes = G2lat.TransformPhase(data,newPhase,magchoice['Trans'].T,magchoice['Uvec'],vvec,True)
             Atoms = newPhase['Atoms']
             atMxyz = []

trunk/GSASIIpwdGUI.py

@@ -3079 +3079 @@
         controls[5] = (SGData['SGLatt']+SGData['SGLaue']).replace('-','')
         if controls[5][1:] == 'm3': controls[5] += 'm'
+        if 'P3' in controls[5]: controls[5] = 'P6/mmm'
         if 'R' in controls[5]: controls[5] = 'R3-H'
         controls[6:13] = Cell[1:8]
@@ -3426 +3427 @@
         controls,bravais,cells,dminx,ssopt,magcells = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(G2frame,G2frame.PatternId, 'Unit Cells List'))
         E,SGData = G2spc.SpcGroup(controls[13])
-        kvec = [0.,0.,0.]
-        dlg = G2G.MultiFloatDialog(G2frame,title='k-SUBGROUPSMAG options',prompts=[' kx',' ky',' kz',' Use whole star',' Landau transition',' Give intermediate cells'],
-                values=kvec+[False,False,False],limits=[[0.,1.],[0.,1.],[0.,1.],[True,False],[True,False],[True,False]],formats=['%4.1f','%4.1f','%4.1f','bool','bool','bool'])
+        kvec = ['0','0','0']
+        dlg = G2G.MultiFloatDialog(G2frame,title='k-SUBGROUPSMAG options',
+            prompts=[' kx as fr.',' ky as fr.',' kz as fr.',' Use whole star',' Landau transition',' Give intermediate cells','preserve axes'],
+            values=kvec+[False,False,False,True],
+            limits=[['0','1/2','1/3','1/4'],['0','1/2','1/3','1/4'],['0','1/2','1/3','1/4'],[True,False],[True,False],[True,False],[True,False]],
+            formats=['str','str','str','bool','bool','bool','bool'])
         if dlg.ShowModal() == wx.ID_OK:
             magcells = []
@@ -3436 +3440 @@
             Landau = newVals[4]
             intermed = newVals[5]
+            keepaxes = newVals[6]
             wx.BeginBusyCursor()
             MAXMAGN = kMAG.GetNonStdSubgroupsmag(SGData,kvec,star,Landau,intermed)
@@ -3446 +3451 @@
                 Trans = np.array([numbs[:3],numbs[4:7],numbs[8:11]]).T         #Bilbao gives transpose
                 phase = G2lat.makeBilbaoPhase(result[:2],Uvec,Trans)
-                phase['Cell'] = G2lat.TransformCell(controls[6:12],Trans)   
-                RVT = G2lat.FindNonstandard(phase)
+                phase['Cell'] = G2lat.TransformCell(controls[6:12],Trans)
+                RVT = None
+                if keepaxes:
+                    RVT = G2lat.FindNonstandard(phase)
                 if RVT is None:
                     magcells.append(phase)
                 else:
-#                    magcells.append(phase)          #temporary??
+                    magcells.append(phase)          #temporary??
                     Nresult,NUvec,NTrans = RVT
                     newphase = G2lat.makeBilbaoPhase(Nresult,NUvec,NTrans)

trunk/GSASIIspc.py

@@ -591 +591 @@
         txt = ''
         for icen in cen:
+            if icen == 1:
+                txt += '1,'
+                continue
             if not icen:
                 txt += '0,'
@@ -3621 +3624 @@
 '''
 altSettingOrtho = {
+        'P 2 2 2' :{'abc':'P 2 2 2','cab':'P 2 2 2','bca':'P 2 2 2','acb':'P 2 2 2','bac':'P 2 2 2','cba':'P 2 2 2'},
         'P 2 2 21' :{'abc':'P 2 2 21','cab':'P 21 2 2','bca':'P 2 21 2','acb':'P 2 21 2','bac':'P 2 2 21','cba':'P 21 2 2'},
-        'P 21 21 2':{'abc':'P 2121 2','cab':'P 2 21 21','bca':'P 21 2 21','acb':'P 21 2 21','bac':'P 21 21 2','cba':'P 2 21 21'},
+        'P 21 21 2':{'abc':'P 21 21 2','cab':'P 2 21 21','bca':'P 21 2 21','acb':'P 21 2 21','bac':'P 21 21 2','cba':'P 2 21 21'},
+        'P 21 21 21':{'abc':'P 21 21 21','cab':'P 21 21 21','bca':'P 21 21 21','acb':'P 21 21 21','bac':'P 21 21 21','cba':'P 21 21 21'},
         'C 2 2 21':{'abc':'C 2 2 21','cab':'A 21 2 2','bca':'B 2 21 2','acb':'B 2 21 2','bac':'C 2 2 21','cba':'A 21 2 2'},
         'C 2 2 2':{'abc':'C 2 2 2','cab':'A 2 2 2','bca':'B 2 2 2','acb':'B 2 2 2','bac':'C 2 2 2','cba':'A 2 2 2'},
+        'F 2 2 2':{'abc':'F 2 2 2','cab':'F 2 2 2','bca':'F 2 2 2','acb':'F 2 2 2','bac':'F 2 2 2','cba':'F 2 2 2'},
+        'I 2 2 2':{'abc':'I 2 2 2','cab':'I 2 2 2','bca':'I 2 2 2','acb':'I 2 2 2','bac':'I 2 2 2','cba':'I 2 2 2'},
+        'I 21 21 21':{'abc':'I 21 21 21','cab':'I 21 21 21','bca':'I 21 21 21','acb':'I 21 21 21','bac':'I 21 21 21','cba':'I 21 21 21'},
         'P m m 2':{'abc':'P m m 2','cab':'P 2 m m','bca':'P m 2 m','acb':'P m 2 m','bac':'P m m 2','cba':'P 2 m m'},
         'P m c 21':{'abc':'P m c 21','cab':'P 21 m a','bca':'P b 21 m','acb':'P m 21 b','bac':'P c m 21','cba':'P 21 a m'},
@@ -3647 +3655 @@
         'I b a 2':{'abc':'I b a 2','cab':'I 2 c b','bca':'I c 2 a','acb':'I c 2 a','bac':'I b a 2','cba':'I 2 c b'},
         'I m a 2':{'abc':'I m a 2','cab':'I 2 m b','bca':'I c 2 m','acb':'I m 2 a','bac':'I b m 2','cba':'I 2 c m'},
+        'P m m m':{'abc':'P m m m','cab':'P m m m','bca':'P m m m','acb':'P m m m','bac':'P m m m','cba':'P m m m'},
+        'P n n n':{'abc':'P n n n','cab':'P n n n','bca':'P n n n','acb':'P n n n','bac':'P n n n','cba':'P n n n'},
         'P c c m':{'abc':'P c c m','cab':'P m a a','bca':'P b m b','acb':'P b m b','bac':'P c c m','cba':'P m a a'},
         'P b a n':{'abc':'P b a n','cab':'P n c b','bca':'P c n a','acb':'P c n a','bac':'P b a n','cba':'P n c b'},
@@ -3667 +3677 @@
         'C m m a':{'abc':'C m m a','cab':'A b m m','bca':'B m c m','acb':'B m a m','bac':'C m m b','cba':'A c m m'},
         'C c c a':{'abc':'C c a a','cab':'A b a a','bca':'B b c b','acb':'B b a b','bac':'C c c b','cba':'A c a a'},
+        'F m m m':{'abc':'F m m m','cab':'F m m m','bca':'F m m m','acb':'F m m m','bac':'F m m m','cba':'F m m m'},
+        'F d d d':{'abc':'F d d d','cab':'F d d d','bca':'F d d d','acb':'F d d d','bac':'F d d d','cba':'F d d d'},
+        'I m m m':{'abc':'I m m m','cab':'I m m m','bca':'I m m m','acb':'I m m m','bac':'I m m m','cba':'I m m m'},
         'I b a m':{'abc':'I b a m','cab':'I m c b','bca':'I c m a','acb':'I c m a','bac':'I b a m','cba':'I m c b'},
         'I b c a':{'abc':'I b c a','cab':'I b c a','bca':'I b c a','acb':'I c a b','bac':'I c a b','cba':'I c a b'},