Changeset 1039


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

Location:
trunk
Files:
3 edited

Legend:

Unmodified
Added
Removed
  • trunk/Exercises/single crystal/IB3.cif

    r1038 r1039  
    11data_Ib3
    2 _pd_block_id  2013-08-16T12:28|Ib3|VonDreeleRobert|CAD-4
     2_pd_block_id  2013-08-16T14:03|Ib3|VonDreeleRobert|CAD-4
    33_audit_creation_method  "created in GSAS-II"
    4 _audit_creation_date  2013-08-16T12:28
     4_audit_creation_date  2013-08-16T14:03
    55_audit_author_name  "Von Dreele, Robert"
    66_audit_update_record
    7    "2013-08-16T12:28  Initial software-generated CIF"
    8 _pd_proc_info_datetime  2013-08-16T12:28
     7   "2013-08-16T14:03  Initial software-generated CIF"
     8_pd_proc_info_datetime  2013-08-16T14:03
    99_pd_calc_method  "Rietveld Refinement"
    1010_computing_structure_refinement  "GSAS-II (Toby & Von Dreele, 2013)"
  • trunk/GSASIIstrMath.py

    r1038 r1039  
    846846    for item in SHnames:
    847847        L,N = eval(item.strip('C'))
    848         Kcsl,Lnorm = G2lat.GetKclKsl(L,N,SGData['SGLaue'],psi,phi,beta) 
     848        Kcsl,Lnorm = G2lat.GetKclKsl(L,N,SGData['SGLaue'],psi,phi,beta)
    849849        odfCor += parmDict[phfx+item]*Lnorm*Kcsl
    850     return odfCor
     850    return np.squeeze(odfCor)
    851851   
    852852def SHPOcalDerv(refl,g,phfx,hfx,SGData,calcControls,parmDict):
  • 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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