Changeset 1169


Ignore:
Timestamp:
Dec 17, 2013 9:38:23 AM (8 years ago)
Author:
vondreele
Message:

fix space group ops. cif output

Location:
trunk
Files:
2 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIimage.py

    r1167 r1169  
    368368                   
    369369def GetTthAzmDsp(x,y,data):
    370     'Needs a doc string - checked OK for ellipses dont know about hyperbola'
     370    'Needs a doc string - checked OK for ellipses & hyperbola'
    371371    wave = data['wavelength']
    372372    cent = data['center']
     
    386386    DX = dist-Z+dxy
    387387    DY = np.sqrt(dx**2+dy**2-Z**2)
    388     D = (DX**2+DY**2)/dist**2       #for geometric correction = 1/cos(2theta)^2 if tilt=0.
     388    D = (DX**2+DY**2)/data['distance']**2       #for geometric correction = 1/cos(2theta)^2 if tilt=0.
    389389    tth = npatan2d(DY,DX) #depth corr not correct for tilted detector
    390390    dsp = wave/(2.*npsind(tth/2.))
  • trunk/GSASIIspc.py

    r973 r1169  
    252252def MT2text(M,T):
    253253    "From space group matrix/translation operator returns text version"
    254     XYZ = ('-Z ','-Y ','-X ','X-Y','ERR','Y-X',' X ',' Y ',' Z ','+X ','+Y ','+Z ')
     254    XYZ = ('-Z','-Y','-X','X-Y','ERR','Y-X','X','Y','Z')
    255255    TRA = ('   ','ERR','1/6','1/4','1/3','ERR','1/2','ERR','2/3','3/4','5/6','ERR')
    256256    Fld = ''
     
    258258        IJ = int(round(2*M[j][0]+3*M[j][1]+4*M[j][2]+4))%12
    259259        IK = int(round(T[j]*12))%12
    260         if IK > 0 and IJ > 4: IJ += 3
    261         Fld += TRA[IK]+XYZ[IJ]
    262         if j != 2: Fld += ','
     260        if IK:
     261            if IJ < 3:
     262                Fld += TRA[IK]+XYZ[IJ]
     263            else:
     264                Fld += TRA[IK]+'+'+XYZ[IJ]
     265        else:
     266            Fld += XYZ[IJ]
     267        if j != 2: Fld += ', '
    263268    return Fld
    264269   
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