Changeset 645


Ignore:
Timestamp:
Jun 1, 2012 12:39:52 PM (9 years ago)
Author:
vondreele
Message:

bug fix in Reflection Lists
a bit more progress in map location

Location:
trunk
Files:
2 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIImath.py

    r644 r645  
    577577                    h,k,l = -hkl+Hmax
    578578                    Fhkl[h,k,l] = complex(Fosq,0.)
    579     Fhkl = fft.fftshift(Fhkl)
    580     rho = fft.fftn(Fhkl)/cell[6]
     579    rho = fft.fftn(fft.fftshift(Fhkl))/cell[6]
    581580    print 'Fourier map time: %.4f'%(time.time()-time0),'no. elements: %d'%(Fhkl.size)
    582581    mapData['rho'] = np.real(rho)
     
    612611            Fh = Fhkl[H[0],H[1],H[2]]
    613612            h,k,l = H-hklHalf
    614             ang = np.angle(Fh,deg=True)/360.-phi[j]
     613            ang = (np.angle(Fh,deg=True)/360.-phi[j]) % 1.
    615614            print '(%3d,%3d,%3d) %9.5f'%(h,k,l,ang)       
    616615        i += 1
     
    697696    CErho = np.real(fft.fftn(fft.fftshift(CEhkl)))
    698697    roll = findOffset(SGData,CErho,CEhkl)
     698   
     699#    for i,j,k in [[1,0,0],[0,1,0],[0,0,1]]:
     700#        print i,j,k,CErho.shape,CEhkl.shape
     701#   
     702#        Rmap = np.roll(np.roll(np.roll(CErho,i,axis=0),j,axis=1),k,axis=2)
     703#        Rhkl = fft.ifftshift(fft.ifftn(Rmap))
     704#        R = findOffset(SGData,Rmap,Rhkl)
     705   
    699706    mapData['Rcf'] = Rcf
    700707    mapData['rho'] = np.roll(np.roll(np.roll(CErho,roll[0],axis=0),roll[1],axis=1),roll[2],axis=2)
  • trunk/GSASIIpwdGUI.py

    r630 r645  
    17611761        phaseName = data[0]
    17621762    else:
    1763         phasename = G2frame.RefList
     1763        phaseName = G2frame.RefList
    17641764        phases = data.keys()
    17651765   
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