Changeset 3591

Timestamp:

Sep 11, 2018 4:13:58 PM (5 years ago)

Author:

vondreele

Message:

work on FindNonstandard? for mag space groups
enhance UseMagAtomDialog? to show mag site symmetry

Location:

trunk

Files:

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

trunk/GSASIIlattice.py

@@ -357 +357 @@
     cba = np.rot90(np.eye(3))
     cba[0,2] *= -1      #makes -cba
-    Mats = {'abc':abc,'cab':np.roll(abc,2,1),'bca':np.roll(abc,1,1),
-            'acb':np.roll(cba,1,1),'bac':np.roll(cba,2,1),'cba':cba}
-    BNS = {'A':{'abc':'A','cab':'C','bca':'B','acb':'B','bac':'C','cba':'A'},
+    Mats = {'abc':abc,'cab':np.roll(abc,1,1),'bca':np.roll(abc,2,1),
+            'acb':np.roll(cba,1,1),'bac':np.roll(cba,2,1),'cba':cba}        #ok
+    BNS = {'A':{'abc':'A','cab':'C','bca':'B','acb':'A','bac':'B','cba':'C'},   
            'B':{'abc':'B','cab':'A','bca':'C','acb':'C','bac':'A','cba':'B'},
-           'C':{'abc':'C','cab':'B','bca':'A','acb':'A','bac':'B','cba':'C'},
-           'a':{'abc':'a','cab':'c','bca':'b','acb':'b','bac':'c','cba':'a'},
+           'C':{'abc':'C','cab':'B','bca':'A','acb':'B','bac':'C','cba':'A'},
+           'a':{'abc':'a','cab':'c','bca':'b','acb':'a','bac':'b','cba':'c'},   #Ok
            'b':{'abc':'b','cab':'a','bca':'c','acb':'c','bac':'a','cba':'b'},
-           'c':{'abc':'c','cab':'b','bca':'a','acb':'a','bac':'b','cba':'c'},
+           'c':{'abc':'c','cab':'b','bca':'a','acb':'b','bac':'c','cba':'a'},
            'S':{'abc':'S','cab':'S','bca':'S','acb':'S','bac':'S','cba':'S'},
            }
-    Fives = {'ababc':'abc','bcbca':'cba','acacb':'acb'}
     Trans = Phase['Trans']
     Uvec = Phase['Uvec']
@@ -377 +376 @@
     spn = SGData['SGSpin']
     if 'ortho' in SGData['SGSys']:
-#        transText = G2spc.Trans2Text(nl.inv(Trans.T))
-        transText = G2spc.Trans2Text(Trans.T)
-        lattSym = ''
-        for fld in transText.split(','):
-            if 'a' in fld: lattSym += 'a'
-            if 'b' in fld: lattSym += 'b'
-            if 'c' in fld: lattSym += 'c'
-        if len(lattSym) == 5:
-            print(transText,lattSym)
-            lattSym = Fives[lattSym]
-#            return None
+        lattSym = G2spc.getlattSym(Trans)
         SpGrp = SGData['SpGrp']
-        NUvec = np.inner(np.abs(Mats[lattSym]),Uvec)
-        NTrans = np.inner(Mats[lattSym],Trans.T)
-        spn[1:4] = np.inner(Mats[lattSym],spn[1:4])
-        if lattSym != 'abc' and SpGrp in G2spc.altSettingOrtho:
-            NSG = G2spc.altSettingOrtho[SpGrp].get(lattSym,SpGrp).replace("'",'').split(' ')
+        NUvec = np.inner(Uvec,Mats[lattSym])    #ok
+        NTrans = np.inner(Mats[lattSym],Trans.T)        #ok
+        spn[1:4] = np.inner(np.abs(Mats[lattSym]),spn[1:4])         #ok
+        SGsym = G2spc.getlattSym(Mats[lattSym])
+        
+        if lattSym != 'abc':
+            NSG = G2spc.altSettingOrtho[SpGrp].get(SGsym,SpGrp).replace("'",'').split(' ')
             Bns = ''
             if bns:

trunk/GSASIIphsGUI.py

@@ -572 +572 @@
         self.panel = wx.Panel(self)
         Indx = {}
-        Mstr = [' Mx ',' My ',' Mz ']
+        Mstr = [' Mx',' My',' Mz']
         mainSizer = wx.BoxSizer(wx.VERTICAL)
         
-        mainSizer.Add(wx.StaticText(self.panel,label='        Name, x, y, z, allowed moments:'),0,WACV)
+        mainSizer.Add(wx.StaticText(self.panel,label='        Name, x, y, z, allowed moments, mag. site sym:'),0,WACV)
         atmSizer = wx.FlexGridSizer(0,2,5,5)
         for iuse,[use,atom,mxyz] in enumerate(zip(self.Use,self.Atoms,self.atMxyz)):
-            mstr = [' __ ',' __ ',' __ ']
-            for i,mx in enumerate(mxyz):
+            mstr = [' ---',' ---',' ---']
+            for i,mx in enumerate(mxyz[1]):
                 if mx:
                     mstr[i] = Mstr[i]
@@ -587 +587 @@
             useChk.Bind(wx.EVT_CHECKBOX, OnUseChk)
             atmSizer.Add(useChk,0,WACV)
-            text = '  %5s %10.5f %10.5f %10.5f %4s %4s %4s   '%(atom[0],atom[3],atom[4],atom[5],mstr[0],mstr[1],mstr[2])
+            text = '  %5s %10.5f %10.5f %10.5f (%s,%s,%s) %s   '%(atom[0],atom[3],atom[4],atom[5],mstr[0],mstr[1],mstr[2],mxyz[0])
             atmSizer.Add(wx.StaticText(self.panel,label=text),0,WACV)
         mainSizer.Add(atmSizer)
@@ -2415 +2415 @@
                         SytSym,Mul,Nop,dupDir = G2spc.SytSym(atom[3:6],SGData)
                         CSI = G2spc.GetCSpqinel(SGData['SpnFlp'],dupDir)
-                        atMxyz.append(CSI[0])
+                        MagSytSym = G2spc.MagSytSym(SytSym,dupDir,SGData)
+                        atMxyz.append([MagSytSym,CSI[0]])
                     dlg = UseMagAtomDialog(G2frame,SGData['MagSpGrp'],Atoms,atCodes,atMxyz,ifDelete=False)
                     try:
-                        if dlg.ShowModal() == wx.ID_YES:
+                        opt = dlg.ShowModal()
+                        if  opt == wx.ID_YES:
                             newPhase['Atoms'],atCodes = dlg.GetSelection()
                             generalData['Lande g'] = len(generalData['AtomTypes'])*[2.,]
                             break
+                        else:
+                            return
                     finally:
                         dlg.Destroy()
@@ -2489 +2493 @@
                 Atms.append(atom)
                 AtCods.append(atCodes[ia])
-                atMxyz.append(CSI[0])
+                MagSytSym = G2spc.MagSytSym(SytSym,dupDir,SGData)
+                atMxyz.append([MagSytSym,CSI[0]])
             dlg = UseMagAtomDialog(G2frame,magchoice['Name'],Atms,AtCods,atMxyz,ifDelete=True)
             try:

trunk/GSASIIpwdGUI.py

@@ -3488 +3488 @@
                     xyzs = G2spc.GenAtom(matm[3:6],SGData,False,Move=True)
                     for x in xyzs:
-#                        xyz = np.inner((x[0]-Uvec),invTrans.T)
                         xyz = G2lat.TransformXYZ(x[0]-Uvec,invTrans.T,np.zeros(3))%1.
                         SytSym,Mul,Nop,dupDir = G2spc.SytSym(xyz,phase['SGData'])

trunk/GSASIIspc.py

@@ -1116 +1116 @@
         Text = Text.replace('1.0','').replace('.0','').replace('0.5','1/2')
     return Text[:-1]
+
+def getlattSym(Trans):
+    Fives = {'ababc':'abc','bcbca':'cba','acacb':'acb'}
+    transText = Trans2Text(Trans)
+    lattSym = ''
+    for fld in transText.split(','):
+        if 'a' in fld: lattSym += 'a'
+        if 'b' in fld: lattSym += 'b'
+        if 'c' in fld: lattSym += 'c'
+    if len(lattSym) == 5:
+        lattSym = Fives[lattSym]
+    return lattSym
+
 
 def Text2MT(mcifOpr,CIF=True):