Changeset 3894


Ignore:
Timestamp:
Apr 13, 2019 8:10:41 AM (3 years ago)
Author:
vondreele
Message:

optimize getRhos ~ 10-20% improvement is all I could manage

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIImath.py

    r3893 r3894  
    36573657    :returns: density at xyz
    36583658    '''
     3659    Blk = 8     #8 seems optimal
     3660    nBlk = len(XYZ)//Blk        #select Blk so this is an exact divide
    36593661    rollMap = lambda rho,roll: np.roll(np.roll(np.roll(rho,roll[0],axis=0),roll[1],axis=1),roll[2],axis=2)[:2,:2,:2]
    36603662    mapShape = np.array(rho.shape)
    36613663    mapStep = 1./mapShape
    36623664    X = XYZ%1.    #get into unit cell
    3663     I = np.array(np.rint(X*mapShape),dtype='int')
     3665    iBeg = 0
    36643666    R = np.zeros(len(XYZ))
    3665     for i,x in enumerate(X):
    3666         D = x-I[i]*mapStep         #position inside map cell
    3667         Rho = rollMap(rho,-I[i])    #shifts map so point is in corner
    3668         RIJ = Rho[0,:2,:2]*(1.-D[0])
    3669         RI = RIJ[0]*(1.-D[1])+RIJ[1]*D[1]
    3670         R[i] = RI[0]*(1.-D[2])+RI[1]*D[2]
     3667#actually a bit faster!
     3668    for iblk in range(nBlk):
     3669        iFin = iBeg+Blk
     3670        Xs = X[iBeg:iFin]
     3671        I = np.array(np.rint(Xs*mapShape),dtype='int')
     3672        Rhos = np.array([rollMap(rho,-i) for i in I])
     3673        Ds = Xs-I*mapStep
     3674        RIJs = Rhos[:,0,:2,:2]*(1.-Ds[:,0][:,nxs,nxs])
     3675        RIs = RIJs[:,0]*(1.-Ds[:,1][:,nxs])+RIJs[:,1]*Ds[:,1][:,nxs]
     3676        R[iBeg:iFin] = RIs[:,0]*(1.-Ds[:,2])+RIs[:,1]*Ds[:,2]
     3677        iBeg += Blk
     3678#one at a time
     3679#    for i,x in enumerate(X):
     3680#        D = x-I[i]*mapStep         #position inside map cell
     3681#        Rho = rollMap(rho,-I[i])    #shifts map so point is in corner
     3682#        RIJ = Rho[0,:2,:2]*(1.-D[0])
     3683#        RI = RIJ[0]*(1.-D[1])+RIJ[1]*D[1]
     3684#        R[i] = RI[0]*(1.-D[2])+RI[1]*D[2]
    36713685    return R
    36723686       
Note: See TracChangeset for help on using the changeset viewer.