Changeset 388 for trunk/GSASIIspc.py


Ignore:
Timestamp:
Oct 9, 2011 9:34:43 AM (10 years ago)
Author:
vondreele
Message:

add SGPolax to SGData dictionary - marks arbitrary axes in polar space groups
remove plotting of #2 from instrument parameter plots

File:
1 edited

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  • trunk/GSASIIspc.py

    r380 r388  
    8282    elif SGData['SGLaue'] in ['m3','m3m']:
    8383        SGData['SGSys'] = SysSym[7]
     84    SGData['SGPolax'] = SGpolar(SGData)
    8485    return SGInfo[8],SGData
    8586
     
    124125    except:
    125126        return "Unknown error"
    126    
    127 def SGPrint(SGData):
    128     '''
    129     Print the output of SpcGroup in a nicely formatted way. Used in SpaceGroup
    130     input:
    131         SGData - from SpcGroup
    132     returns:
    133         SGText - list of strings with the space group details
    134     '''
    135     POL = (' ','x','y','x y','z','x z','y z','xyz','111')
    136     Mult = len(SGData['SGCen'])*len(SGData['SGOps'])*(int(SGData['SGInv'])+1)
     127def SGpolar(SGData):
     128    '''
     129    Determine identity of polar axes if any
     130    '''
     131    POL = ('','x','y','x y','z','x z','y z','xyz','111')
    137132    NP = [1,2,4]
    138133    NPZ = [0,1]
     
    143138        if M[1][2] > 0: NPZ[1] = 0
    144139    NPol = (NP[0]+NP[1]+NP[2]+NPZ[0]*NPZ[1])*(1-int(SGData['SGInv']))
     140    return POL[NPol]
     141   
     142def SGPrint(SGData):
     143    '''
     144    Print the output of SpcGroup in a nicely formatted way. Used in SpaceGroup
     145    input:
     146        SGData - from SpcGroup
     147    returns:
     148        SGText - list of strings with the space group details
     149    '''
     150    Mult = len(SGData['SGCen'])*len(SGData['SGOps'])*(int(SGData['SGInv'])+1)
    145151    SGText = []
    146152    SGText.append(' Space Group: '+SGData['SpGrp'])
     
    158164    if SGData['SGInv']:
    159165        SGText.append(' The inversion center is located at 0,0,0')
    160     if NPol:
    161         SGText.append(' The location of the origin is arbitrary in '+POL[NPol])
     166    if SGData['SGPolax']:
     167        SGText.append(' The location of the origin is arbitrary in '+SGData['SGPolax'])
    162168    SGText.append('\n'+' The equivalent positions are:')
    163169    if SGData['SGLatt'] != 'P':
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