Changeset 459 for trunk/GSASIIstruct.py


Ignore:
Timestamp:
Jan 30, 2012 12:49:40 PM (10 years ago)
Author:
vondreele
Message:

fix bug in GenAtom? - didn't eliminate special position duplicates
refactor DisAglDialog? to have a reset & save results to general
begin torsion & distance/angle calcs in drawing

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIstruct.py

    r458 r459  
    25552555    G2IO.SetSeqResult(GPXfile,Histograms,SeqResult)
    25562556
    2557 def DistAngle(DisAglData):
     2557def DistAngle(DisAglCtls,DisAglData):
    25582558    import numpy.ma as ma
    25592559   
     
    25632563        print 80*'*','\n'
    25642564
    2565     ShowBanner(DisAglData['Name'])
     2565    ShowBanner(DisAglCtls['Name'])
    25662566    SGData = DisAglData['SGData']
    25672567    SGtext = G2spc.SGPrint(SGData)
     
    25882588            ' alpha = ','%.3f'%(Cell[3]),' beta = ','%.3f'%(Cell[4]),' gamma = ', \
    25892589            '%.3f'%(Cell[5]),' volume = ','%.3f'%(Cell[6])
    2590     Factor = DisAglData['Factors']
    2591     Radii = dict(zip(DisAglData['AtomTypes'],zip(DisAglData['BondRadii'],DisAglData['AngleRadii'])))
     2590    Factor = DisAglCtls['Factors']
     2591    Radii = dict(zip(DisAglCtls['AtomTypes'],zip(DisAglCtls['BondRadii'],DisAglCtls['AngleRadii'])))
    25922592    Units = np.array([                   #is there a nicer way to make this?
    25932593        [-1,-1,-1],[-1,-1,0],[-1,-1,1],[-1,0,-1],[-1,0,0],[-1,0,1],[-1,1,-1],[-1,1,0],[-1,1,1],
     
    26242624                                IndBlist.append(str(dx.T[indb][i]))
    26252625                                unit = Units[indb][i]
    2626                                 tunit = '[%2d%2d%2d]'%(unit[0],unit[1],unit[2])
     2626                                tunit = '[%2d%2d%2d]'%(unit[0]+Tunit[0],unit[1]+Tunit[1],unit[2]+Tunit[2])
    26272627                                pdpx = G2mth.getDistDerv(Oatom[3:6],Tatom[3:6],Amat,unit,Top,SGData)
    26282628                                sig = 0.0
Note: See TracChangeset for help on using the changeset viewer.