Changeset 3594


Ignore:
Timestamp:
Sep 12, 2018 3:09:51 PM (3 years ago)
Author:
vondreele
Message:

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

Location:
trunk
Files:
2 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIlattice.py

    r3591 r3594  
    334334        newPhase['Draw Atoms'] = []
    335335    for atom in newAtoms:
    336         atom[cx:cx+3] = TransformXYZ(atom[cx:cx+3]-Uvec,invTrans.T,Vvec)%1.
     336        atom[cx:cx+3] = TransformXYZ(atom[cx:cx+3]+Uvec,invTrans.T,Vvec)%1.
    337337        if atom[cia] == 'A':
    338338            atom[cia+2:cia+8] = TransformU6(atom[cia+2:cia+8],Trans)
     
    378378        lattSym = G2spc.getlattSym(Trans)
    379379        SpGrp = SGData['SpGrp']
    380         NUvec = np.inner(Uvec,Mats[lattSym])    #ok
    381380        NTrans = np.inner(Mats[lattSym],Trans.T)        #ok
    382381        spn[1:4] = np.inner(np.abs(Mats[lattSym]),spn[1:4])         #ok
    383         SGsym = G2spc.getlattSym(Mats[lattSym])
     382        SGsym = G2spc.getlattSym(nl.inv(Mats[lattSym]).T)
    384383       
    385384        if lattSym != 'abc':
    386             NSG = G2spc.altSettingOrtho[SpGrp].get(SGsym,SpGrp).replace("'",'').split(' ')
     385            NSG = G2spc.altSettingOrtho[SpGrp][SGsym].replace("'",'').split(' ')
    387386            Bns = ''
    388387            if bns:
     
    394393                        NSG[ifld] += "'"
    395394            Nresult = [''.join(NSG)+'  ',Bns]
    396             return Nresult,NUvec,NTrans
     395            return Nresult,Uvec,NTrans
    397396        else:
    398397            Nresult = [SpGrp,'']
  • trunk/GSASIIphsGUI.py

    r3593 r3594  
    551551    '''
    552552    def __init__(self,parent,Name,Atoms,atCodes,atMxyz,ifDelete=False):
    553         wx.Dialog.__init__(self,parent,wx.ID_ANY,'Magnetic atom selection for '+Name,
     553        wx.Dialog.__init__(self,parent,wx.ID_ANY,'Magnetic atom selection',
    554554            pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
    555555        self.panel = wx.Panel(self)         #just a dummy - gets destroyed in Draw!
     556        self.Name = Name
    556557        self.Atoms = Atoms
    557558        self.atCodes = atCodes
     
    574575        Mstr = [' Mx',' My',' Mz']
    575576        mainSizer = wx.BoxSizer(wx.VERTICAL)
     577        mainSizer.Add(wx.StaticText(self.panel,label='For: %s'%self.Name),0,WACV)
    576578       
    577579        mainSizer.Add(wx.StaticText(self.panel,label='        Name, x, y, z, allowed moments, mag. site sym:'),0,WACV)
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