Changeset 568 for trunk/GSASIIphsGUI.py


Ignore:
Timestamp:
Apr 20, 2012 4:06:42 PM (10 years ago)
Author:
vondreele
Message:

remove gsas data window placement
moved peaks are C atoms
start on a relocate map routine???

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIphsGUI.py

    r563 r568  
    11101110        event.StopPropagation()
    11111111               
    1112     def AtomAdd(x,y,z):
     1112    def AtomAdd(x,y,z,El='H'):
    11131113        atomData = data['Atoms']
    11141114        generalData = data['General']
     
    11181118        Sytsym,Mult = G2spc.SytSym([x,y,z],SGData)
    11191119        if generalData['Type'] == 'macromolecular':
    1120             atomData.append([0,'UNK','','UNK','H','',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
     1120            atomData.append([0,'UNK','','UNK',El,'',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId])
    11211121        elif generalData['Type'] == 'nuclear':
    1122             atomData.append(['UNK','H','',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
     1122            atomData.append(['UNK',El,'',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
    11231123        elif generalData['Type'] == 'magnetic':
    1124             atomData.append(['UNK','H','',x,y,z,1,Sytsym,Mult,0,'I',0.01,0,0,0,0,0,0,0,0,0,atId])
     1124            atomData.append(['UNK',El,'',x,y,z,1,Sytsym,Mult,0,'I',0.01,0,0,0,0,0,0,0,0,0,atId])
    11251125        SetupGeneral()
    11261126        if 'Atoms' in data['Drawing']:           
     
    12981298            'Zclip':50.0,'cameraPos':50.,'radiusFactor':0.85,'contourLevel':1.,
    12991299            'bondRadius':0.1,'ballScale':0.33,'vdwScale':0.67,'ellipseProb':50,'sizeH':0.50,
    1300             'unitCellBox':False,'showABC':True,'selectedAtoms':[],
     1300            'unitCellBox':False,'showABC':True,'selectedAtoms':[],'Atoms':[],
    13011301            'Rotation':[0.0,0.0,0.0,[]],'bondList':{},'testPos':[[-.1,-.1,-.1],[0.0,0.0,0.0],[0,0]]}
    13021302        try:
     
    34943494                print mapPeaks[ind]
    34953495                x,y,z = mapPeaks[ind][1:]
    3496                 AtomAdd(x,y,z)
     3496                AtomAdd(x,y,z,'C')
    34973497   
    34983498    def OnPeaksClear(event):
     
    35203520        G2plt.PlotStructure(G2frame,data)
    35213521       
    3522     def printRho(SGData,rho,rhoMax):                         
     3522    def printRho(SGLaue,rho,rhoMax):                         
    35233523# map printing for testing purposes
    3524         ix,jy,kz = rho.shape
    3525         for k in range(kz):
    3526             print 'k = ',k
     3524        dim = len(rho.shape)
     3525        if dim == 2:
     3526            ix,jy = rho.shape
    35273527            for j in range(jy):
    35283528                line = ''
    3529                 if SGData['SGLaue'] in ['3','3m1','31m','6/m','6/mmm']:
     3529                if SGLaue in ['3','3m1','31m','6/m','6/mmm']:
    35303530                    line += (jy-j)*'  '
    35313531                for i in range(ix):
    3532                     r = int(100*rho[i,j,k]/rhoMax)
     3532                    r = int(100*rho[i,j]/rhoMax)
    35333533                    line += '%4d'%(r)
    35343534                print line+'\n'
     3535        else:
     3536            ix,jy,kz = rho.shape
     3537            for k in range(kz):
     3538                print 'k = ',k
     3539                for j in range(jy):
     3540                    line = ''
     3541                    if SGLaue in ['3','3m1','31m','6/m','6/mmm']:
     3542                        line += (jy-j)*'  '
     3543                    for i in range(ix):
     3544                        r = int(100*rho[i,j,k]/rhoMax)
     3545                        line += '%4d'%(r)
     3546                    print line+'\n'
    35353547## keep this               
    35363548   
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