Changeset 3594

Timestamp:

Sep 12, 2018 3:09:51 PM (5 years ago)

Author:

vondreele

Message:

fix vector problem in FindNonstandard? that messed up nonstandard atom positions.

Location:

trunk

Files:

• GSASIIlattice.py (modified) (3 diffs)
• GSASIIphsGUI.py (modified) (2 diffs)

trunk/GSASIIlattice.py

@@ -334 +334 @@
         newPhase['Draw Atoms'] = []
     for atom in newAtoms:
-        atom[cx:cx+3] = TransformXYZ(atom[cx:cx+3]-Uvec,invTrans.T,Vvec)%1.
+        atom[cx:cx+3] = TransformXYZ(atom[cx:cx+3]+Uvec,invTrans.T,Vvec)%1.
         if atom[cia] == 'A':
             atom[cia+2:cia+8] = TransformU6(atom[cia+2:cia+8],Trans)
@@ -378 +378 @@
         lattSym = G2spc.getlattSym(Trans)
         SpGrp = SGData['SpGrp']
-        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])
+        SGsym = G2spc.getlattSym(nl.inv(Mats[lattSym]).T)
         
         if lattSym != 'abc':
-            NSG = G2spc.altSettingOrtho[SpGrp].get(SGsym,SpGrp).replace("'",'').split(' ')
+            NSG = G2spc.altSettingOrtho[SpGrp][SGsym].replace("'",'').split(' ')
             Bns = ''
             if bns:
@@ -394 +393 @@
                         NSG[ifld] += "'"
             Nresult = [''.join(NSG)+'  ',Bns]
-            return Nresult,NUvec,NTrans
+            return Nresult,Uvec,NTrans
         else:
             Nresult = [SpGrp,'']

trunk/GSASIIphsGUI.py

@@ -551 +551 @@
     '''
     def __init__(self,parent,Name,Atoms,atCodes,atMxyz,ifDelete=False):
-        wx.Dialog.__init__(self,parent,wx.ID_ANY,'Magnetic atom selection for '+Name, 
+        wx.Dialog.__init__(self,parent,wx.ID_ANY,'Magnetic atom selection', 
             pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
         self.panel = wx.Panel(self)         #just a dummy - gets destroyed in Draw!
+        self.Name = Name
         self.Atoms = Atoms
         self.atCodes = atCodes
@@ -574 +575 @@
         Mstr = [' Mx',' My',' Mz']
         mainSizer = wx.BoxSizer(wx.VERTICAL)
+        mainSizer.Add(wx.StaticText(self.panel,label='For: %s'%self.Name),0,WACV)
         
         mainSizer.Add(wx.StaticText(self.panel,label='        Name, x, y, z, allowed moments, mag. site sym:'),0,WACV)