Changeset 422


Ignore:
Timestamp:
Nov 17, 2011 5:31:16 PM (10 years ago)
Author:
vondreele
Message:

fixes to position related derivatives

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIstruct.py

    r421 r422  
    19851985    dstsq = G2lat.calc_rDsq(np.array([h,k,l]),A)
    19861986    dst = np.sqrt(dstsq)
    1987     pos = refl[5]
    1988     const = dpr/np.sqrt(1.0-wave*dst/4.0)
     1987    pos = refl[5]-parmDict[hfx+'Zero']
     1988    const = dpr/np.sqrt(1.0-wave**2*dstsq/4.0)
    19891989    dpdw = const*dst
    19901990    dpdA = np.array([h**2,k**2,l**2,h*k,h*l,k*l])
     
    22382238            return [[pfx+'A0',dpdA[0]],[pfx+'A1',dpdA[1]],[pfx+'A2',dpdA[2]]]
    22392239        elif SGData['SGLaue'] in ['4/m','4/mmm']:
    2240             return [[pfx+'A0',dpdA[0]+dpdA[1]],[pfx+'A2',dpdA[2]]]
     2240#            return [[pfx+'A0',dpdA[0]+dpdA[1]],[pfx+'A2',dpdA[2]]]
     2241            return [[pfx+'A0',dpdA[0]],[pfx+'A2',dpdA[2]]]
    22412242        elif SGData['SGLaue'] in ['6/m','6/mmm','3m1', '31m', '3']:
    2242             return [[pfx+'A0',dpdA[0]+dpdA[1]+dpdA[3]],[pfx+'A2',dpdA[2]]]
     2243#            return [[pfx+'A0',dpdA[0]+dpdA[1]+dpdA[3]],[pfx+'A2',dpdA[2]]]
     2244            return [[pfx+'A0',dpdA[0]],[pfx+'A2',dpdA[2]]]
    22432245        elif SGData['SGLaue'] in ['3R', '3mR']:
    22442246            return [[pfx+'A0',dpdA[0]+dpdA[1]+dpdA[2]],[pfx+'A3',dpdA[3]+dpdA[4]+dpdA[5]]]                       
    22452247        elif SGData['SGLaue'] in ['m3m','m3']:
    2246             return [[pfx+'A0',dpdA[0]+dpdA[1]+dpdA[2]]]
     2248#            return [[pfx+'A0',dpdA[0]+dpdA[1]+dpdA[2]]]
     2249            return [[pfx+'A0',dpdA[0]]]
    22472250    # create a list of dependent variables and set up a dictionary to hold their derivatives
    22482251    dependentVars = G2mv.GetDependentVars()
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