Changeset 3561 for trunk/GSASIIpwd.py


Ignore:
Timestamp:
Aug 15, 2018 10:38:53 AM (3 years ago)
Author:
vondreele
Message:

add Print operators option to SGMessageBox for showing operators on console
fix weighted diff plot for when background file is used for SASD & REFL data
Add obs-back & calc-back options to RFD plotting (Background)
fix bug in Sample parms when a substance was deleted (SASD)
fix bugs in LoadUntCells? & ImportUnitCells? - bad defaults
new routines in G2spc: TextOs? - makes formatted list of all symmetry operators & Text2MT: convert sym. op text to matrix form; works for either order ('x+1/2' or '1/2+x' styles)

File:
1 edited

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  • trunk/GSASIIpwd.py

    r3500 r3561  
    472472    piDQ = np.pi/(maxQ-minQ)
    473473    Qpoints = np.linspace(minQ,maxQ,len(pwddata[0]),endpoint=True)
    474     if RDFcontrols['UseObsCalc']:
     474    if RDFcontrols['UseObsCalc'] == 'obs-calc':
    475475        Qdata = si.griddata(powQ,pwddata[1]-pwddata[3],Qpoints,method=RDFcontrols['Smooth'],fill_value=0.)
    476     else:
     476    elif RDFcontrols['UseObsCalc'] == 'obs-back':
    477477        Qdata = si.griddata(powQ,pwddata[1]-pwddata[4],Qpoints,method=RDFcontrols['Smooth'],fill_value=pwddata[1][0])
     478    elif RDFcontrols['UseObsCalc'] == 'calc-back':
     479        Qdata = si.griddata(powQ,pwddata[3]-pwddata[4],Qpoints,method=RDFcontrols['Smooth'],fill_value=pwddata[1][0])
    478480    Qdata *= np.sin((Qpoints-minQ)*piDQ)/piDQ
    479481    Qdata *= 0.5*np.sqrt(Qpoints)       #Qbin normalization
     
    489491    DofR = dq*np.imag(fft.fft(Qsmooth,16*nR)[:nR])
    490492#    DofR = dq*np.imag(ft.fft(Qsmooth,16*nR)[:nR])
    491     auxPlot.append([R[:iFin],DofR[:iFin],'D(R)'])   
     493    auxPlot.append([R[:iFin],DofR[:iFin],'D(R) for '+RDFcontrols['UseObsCalc']])   
    492494    return auxPlot
    493495
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