Changeset 3665


Ignore:
Timestamp:
Oct 10, 2018 4:40:10 PM (3 years ago)
Author:
vondreele
Message:

go to 3 k-vectors (works)
remove intermediate space groups options per Manu's recommendation
add maximal subgroups option

Location:
trunk
Files:
2 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIpwdGUI.py

    r3656 r3665  
    36333633        E,SGData = G2spc.SpcGroup(controls[13])
    36343634        testAtoms = ['',]+list(set([atom[1] for atom in controls[15]]))
    3635         kvec = ['0','0','0',' ',' ',' ']
     3635        kvec = ['0','0','0',' ',' ',' ',' ',' ',' ']
    36363636        Kx = [' ','0','1/2','-1/2','1/3','-1/3','2/3','1']
    36373637        Ky = [' ','0','1/2','1/3','2/3','1']
     
    36393639        dlg = G2G.MultiDataDialog(G2frame,title='k-SUBGROUPSMAG options',
    36403640            prompts=[' kx1 as fr.',' ky1 as fr.',' kz1 as fr.',' kx2 as fr.',' ky2 as fr.',' kz2 as fr.', \
    3641                      ' Use whole star',' Landau transition',' Give intermediate cells','preserve axes', \
     3641                     ' kx3 as fr.',' ky3 as fr.',' kz3 as fr.', \
     3642                     ' Use whole star',' Landau transition',' Only maximal subgroups','preserve axes', \
    36423643                     'test for mag. atoms','all have moment','max unique'],
    36433644            values=kvec+[False,False,False,True,'',False,100],
    3644             limits=[Kx[1:],Ky[1:],Kz[1:],Kx,Ky,Kz,[True,False],[True,False],[True,False],
     3645            limits=[Kx[1:],Ky[1:],Kz[1:],Kx,Ky,Kz,Kx,Ky,Kz,[True,False],[True,False],[True,False],
    36453646                [True,False],testAtoms,[True,False],[1,100]],
    3646             formats=['choice','choice','choice','choice','choice','choice','bool','bool',
     3647            formats=['choice','choice','choice','choice','choice','choice','choice','choice','choice','bool','bool',
    36473648                    'bool','bool','choice','bool','%d',])
    36483649        if dlg.ShowModal() == wx.ID_OK:
    36493650            magcells = []
    36503651            newVals = dlg.GetValues()
    3651             kvec = newVals[:6]
    3652             star = newVals[6]
    3653             Landau = newVals[7]
    3654             intermed = newVals[8]
    3655             keepaxes = newVals[9]
    3656             atype = newVals[10]
    3657             allmom = newVals[11]
    3658             maxequiv = newVals[12]
     3652            kvec = newVals[:9]
     3653            star = newVals[9]
     3654            Landau = newVals[10]
     3655            maximal = newVals[11]
     3656            keepaxes = newVals[12]
     3657            atype = newVals[13]
     3658            allmom = newVals[14]
     3659            maxequiv = newVals[15]
    36593660            magAtms = [atom for atom in controls[15] if atom[1] == atype]
    36603661            wx.BeginBusyCursor()
     
    36653666      doi: 10.1146/annurev-matsci-070214-021008''',caption='Bilbao k-SUBGROUPSMAG',style=wx.ICON_INFORMATION)
    36663667           
    3667             MAXMAGN = kMAG.GetNonStdSubgroupsmag(SGData,kvec,star,Landau,intermed)
     3668            MAXMAGN = kMAG.GetNonStdSubgroupsmag(SGData,kvec,star,Landau,maximal)
    36683669            wx.EndBusyCursor()
    36693670            if MAXMAGN is None:
     
    55205521           
    55215522        def OnSLDplot(event):
    5522             sld.SetValue(False)
    55235523            x,xr,y = G2pwd.makeSLDprofile(data,Substances)
    55245524            ModelPlot(data,x,xr,y)
     
    55735573        plotSizer = wx.BoxSizer(wx.HORIZONTAL)
    55745574        plotSizer.Add(wx.StaticText(G2frame.dataWindow,label=' Plot controls: '),0,WACV)
    5575         sld = wx.CheckBox(G2frame.dataWindow,label='Plot SLD?')
    5576         sld.Bind(wx.EVT_CHECKBOX, OnSLDplot)
     5575        sld = wx.Button(G2frame.dataWindow,label='Plot SLD?')
     5576        sld.Bind(wx.EVT_BUTTON, OnSLDplot)
    55775577        plotSizer.Add(sld,0,WACV)
    55785578        plotSizer.Add(wx.StaticText(G2frame.dataWindow,label=' Zero position location: '),0,WACV)
  • trunk/kSUBGROUPSMAG.py

    r3608 r3665  
    8888            self.in_sub = False
    8989           
    90 def GetNonStdSubgroupsmag(SGData, kvec,star=False,landau=False,intermed=False):
     90def GetNonStdSubgroupsmag(SGData, kvec,star=False,landau=False,maximal=False):
    9191    '''Run Bilboa's k-Subgroupsmag for a non-standard space group.
    9292    This requires doing a post to the Bilboa site, which returns all
     
    115115        land = 'yes'
    116116    celtodas = 'no'
    117     if intermed:
    118         celtodas = 'yes'
     117    limite = 'spgroup'
     118    if maximal:
     119        limite = 'maximal'
    119120    postdict = {'centrosymmetry':'0','crystalsystem':'0','landau':land,
    120121               'eleccion':'subgrmag1_k','inicio':'nostandard','celtodas':celtodas,
    121                'limite':'spgroup','list':'Submit','listado':'lista','starmagnetica':starmag,
     122               'limite':limite,'list':'Submit','listado':'lista','starmagnetica':starmag,
    122123               'pointgroup':'0','polarity':'0','sub':'1.1',
    123124               'super':'','tipog':'gmag','wyckoffstrain':''}
     
    133134        sym += i.lower()
    134135    postdict['generators'] = sym
    135     for j in [1,2]:
     136    for j in [1,2,3]:
    136137        if kvec[3*j-3] == ' ':
    137138            break
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