Changeset 5015


Ignore:
Timestamp:
Aug 23, 2021 7:51:22 AM (2 months ago)
Author:
vondreele
Message:

changes to comments

Location:
trunk
Files:
2 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIImath.py

    r5013 r5015  
    16651665    ngl = 36                    #selected for integer steps for 1/6,1/4,1/3...
    16661666    glTau,glWt = pwd.pygauleg(0.,1.,ngl)         #get Gauss-Legendre intervals & weights
    1667     mglTau = np.arange(0.,1.,1./ngl)
    16681667    Ax = np.array(XSSdata[:3]).T   #atoms x waves x sin pos mods
    16691668    Bx = np.array(XSSdata[3:]).T   #...cos pos mods
     
    17141713        Umod = 1.0
    17151714    if nWaves[3]:
    1716         tauM = np.arange(1.,nWaves[3]+1-nx)[:,nxs]*mglTau  #Mwaves x ngl
     1715        tauM = np.arange(1.,nWaves[3]+1-nx)[:,nxs]*glTau  #Mwaves x ngl
    17171716        MmodA = Am[:,:,:,nxs]*np.sin(twopi*tauM[nxs,:,nxs,:]) #atoms X waves X 3 X tau
    17181717        MmodB = Bm[:,:,:,nxs]*np.cos(twopi*tauM[nxs,:,nxs,:]) #ditto
  • trunk/GSASIIstrMath.py

    r5013 r5015  
    16431643            fbsm = np.sum(np.sum(fbms,axis=-2),axis=-2)
    16441644# #put into cartesian space
    1645             facm = np.inner(fasm,uBmat)       #uBmat best fit for DyMnGe; +,- & -,+ fams, fbms
    1646             fbcm = np.inner(fbsm,uBmat)
     1645            facm = np.inner(fasm,uBmat)       #uBmat best fit for DyMnGe; +,- & -,+ fams, fbms; Nref, Ntau, Mxyz
     1646            fbcm = np.inner(fbsm,uBmat)         #Nref,Ntau,Mxyz
    16471647#form e.F dot product
    16481648            eDotFa = np.sum(eM[:,nxs,:]*facm,axis=-1)    #Nref,Ntau       
    16491649            eDotFb = np.sum(eM[:,nxs,:]*fbcm,axis=-1)
    16501650#intensity Halpern & Johnson
    1651             fass = np.sum((facm-eM[:,nxs,:]*eDotFa[:,:,nxs])**2,axis=-1)
     1651            fass = np.sum((facm-eM[:,nxs,:]*eDotFa[:,:,nxs])**2,axis=-1)    #Nref,Ntau
    16521652            fbss = np.sum((fbcm-eM[:,nxs,:]*eDotFb[:,:,nxs])**2,axis=-1)
    16531653## #do integration           
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