Changeset 1039 for trunk/exports


Ignore:
Timestamp:
Aug 16, 2013 2:24:26 PM (8 years ago)
Author:
vondreele
Message:

a few more cif fix ups
an extra _pd_block_diffractogram_id removed
difficulty with sph. harm. PO being a 1-d array fixed

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/exports/G2cif.py

    r1038 r1039  
    231231                    s1 = "    Coefficients:  "
    232232                    for item in hapData['Pref.Ori.'][5]:
    233                         print item
    234233                        aname = str(phasedict['pId'])+':'+str(Histogram['hId'])+':'+item
    235                         print aname
    236234                        if len(s1) > 60:
    237235                            s += s1 + "\n"
     
    794792                if len(histlist) == 0:
    795793                    WriteCIFitem('# Note: phase has no associated data')
    796                 else:
    797                     WriteCIFitem('loop_  _pd_block_diffractogram_id')
    798794
    799795            # report atom params
     
    959955            for phasenam in histblk['Reflection Lists']:
    960956                scale = self.Phases[phasenam]['Histograms'][histlbl]['Scale'][0]
    961                 Icorr = np.array([refl[13] for refl in histblk['Reflection Lists'][phasenam]])
     957                Icorr = np.array([refl[13] for refl in histblk['Reflection Lists'][phasenam]])[0]
    962958                FO2 = np.array([refl[8] for refl in histblk['Reflection Lists'][phasenam]])
    963959                I100 = scale*FO2*Icorr
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