Changeset 2486 for trunk/GSASIIElem.py


Ignore:
Timestamp:
Oct 12, 2016 1:06:57 PM (5 years ago)
Author:
vondreele
Message:

fix mag form factor lookup - some aren't chemical valences (e.g. Fe+4)
fix mag form factor periodic table - nonmagnetic atoms now not shown
fix powder reflection mark & diff curve placement issues
fix issues with mag structure drawings - fill unit cell, etc.
fix structure transform to make magnetic cells (still needs making of constraints)
fix problem of mustrain & hstrain coeff changes with change in space group
add print to file of covariance matrix - user request
fix magnetic moment site symmetry restrictions
work on mag structure factor calcs.
change EXP file importer to ignore magnetic symmetry from GSAS

File:
1 edited

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  • trunk/GSASIIElem.py

    r2478 r2486  
    184184    return El
    185185   
    186 def GetAtomInfo(El):
     186def GetAtomInfo(El,ifMag=False):
    187187    'reads element information from atmdata.py'
    188188    import ElementTable as ET
    189     Elements = [elem[0][0] for elem in ET.ElTable]
     189    Elem = ET.ElTable
     190    if ifMag:
     191        Elem = ET.MagElTable
     192    Elements = [elem[0][0] for elem in Elem]
    190193    AtomInfo = {}
    191194    ElS = getElSym(El)
    192     if El not in atmdata.XrayFF:
     195    if El not in atmdata.XrayFF and El not in atmdata.MagFF:
    193196        if ElS not in atmdata.XrayFF:
    194197            print('Atom type '+El+' not found, using UNK')
     
    199202    AtomInfo['Symbol'] = El
    200203    AtomInfo['Color'] = ET.ElTable[Elements.index(ElS)][6]
    201     AtomInfo['Z'] = atmdata.XrayFF[El]['Z']
     204    AtomInfo['Z'] = atmdata.XrayFF[ElS]['Z']
    202205    isotopes = [ky for ky in atmdata.AtmBlens.keys() if ElS == ky.split('_')[0]]
    203206    isotopes.sort()
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