Changeset 3607


Ignore:
Timestamp:
Sep 17, 2018 2:47:13 PM (3 years ago)
Author:
vondreele
Message:

enable multiple proagation vectors & add kSUBGROUPSMAG.py to repository

Location:
trunk
Files:
1 added
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIpwdGUI.py

    r3600 r3607  
    35033503        if len(controls) > 14:
    35043504            testAtoms = ['',]+list(set([atom[1] for atom in controls[14]]))
    3505         kvec = ['0','0','0']
     3505        kvec = ['0','0','0',' ',' ',' ',' ',' ',' ']
     3506        Kx = [' ','0','1/2','-1/2','1/3','-1/3','2/3','1']
     3507        Ky = [' ','0','1/2','1/3','2/3','1']
     3508        Kz = [' ','0','1/2','3/2','1/3','2/3','1']
    35063509        dlg = G2G.MultiDataDialog(G2frame,title='k-SUBGROUPSMAG options',
    3507             prompts=[' kx as fr.',' ky as fr.',' kz as fr.',' Use whole star',' Landau transition',' Give intermediate cells','preserve axes','test for mag. atoms','all have moment'],
     3510            prompts=[' kx1 as fr.',' ky1 as fr.',' kz1 as fr.',' kx2 as fr.',' ky2 as fr.',' kz2 as fr.',' kx3 as fr.',' ky3 as fr.',' kz3 as fr.',\
     3511                     ' Use whole star',' Landau transition',' Give intermediate cells','preserve axes','test for mag. atoms','all have moment'],
    35083512            values=kvec+[False,False,False,True,'',False],
    3509             limits=[['0','1/2','-1/2','1/3','-1/3','2/3','1'],['0','1/2','1/3','2/3','1'],['0','1/2','3/2','1/3','2/3','1'],[True,False],[True,False],[True,False],[True,False],testAtoms,[True,False]],
    3510             formats=['choice','choice','choice','bool','bool','bool','bool','choice','bool'])
     3513            limits=[Kx,Ky,Kz,Kx,Ky,Kz,Kx,Ky,Kz,[True,False],[True,False],[True,False],[True,False],testAtoms,[True,False]],
     3514            formats=['choice','choice','choice','choice','choice','choice','choice','choice','choice','bool','bool','bool','bool',
     3515                     'choice','bool'])
    35113516        if dlg.ShowModal() == wx.ID_OK:
    35123517            magcells = []
    35133518            newVals = dlg.GetValues()
    3514             kvec = newVals[:3]
    3515             star = newVals[3]
    3516             Landau = newVals[4]
    3517             intermed = newVals[5]
    3518             keepaxes = newVals[6]
    3519             atype = newVals[7]
    3520             allmom = newVals[8]
     3519            kvec = newVals[:9]
     3520            star = newVals[9]
     3521            Landau = newVals[10]
     3522            intermed = newVals[11]
     3523            keepaxes = newVals[12]
     3524            atype = newVals[13]
     3525            allmom = newVals[14]
    35213526            magAtms = [atom for atom in controls[14] if atom[1] == atype]
    35223527            wx.BeginBusyCursor()
     
    35313536            if MAXMAGN is None:
    35323537                wx.MessageBox('Check your internet connection?',caption='Bilbao k-SUBGROUPSMAG error',style=wx.ICON_EXCLAMATION)
     3538                return
     3539            if not MAXMAGN:
     3540                wx.MessageBox('No results from k-SUBGROUPSMAG, check your propagation vector(s)',
     3541                    caption='Bilbao k-SUBGROUPSMAG error',style=wx.ICON_EXCLAMATION)
    35333542                return
    35343543            for result in MAXMAGN:
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