Changeset 3888 for trunk/GSASIImath.py
 Timestamp:
 Apr 11, 2019 3:59:48 PM (3 years ago)
 File:

 1 edited
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trunk/GSASIImath.py
r3877 r3888 3650 3650 return R 3651 3651 3652 def getRhos(XYZ,rho): 3653 ''' get scattering density at a point by 8point interpolation 3654 param xyz: array coordinates to be probed Nx3 3655 param: rho: array copy of map (NB: don't use original!) 3656 3657 :returns: density at xyz 3658 ''' 3659 rollMap = lambda rho,roll: np.roll(np.roll(np.roll(rho,roll[0],axis=0),roll[1],axis=1),roll[2],axis=2) 3660 mapShape = np.array(rho.shape) 3661 mapStep = 1./mapShape 3662 X = XYZ%1. #get into unit cell 3663 I = np.array(np.rint(X*mapShape),dtype='int') 3664 R = [] 3665 for i,x in enumerate(X): 3666 D = xI[i]*mapStep #position inside map cell 3667 D12 = D[0]*D[1] 3668 D13 = D[0]*D[2] 3669 D23 = D[1]*D[2] 3670 D123 = np.prod(D) 3671 Rho = rollMap(rho,I[i]) #shifts map so point is in corner 3672 R.append(Rho[0,0,0]*(1.np.sum(D))+Rho[1,0,0]*D[0]+Rho[0,1,0]*D[1]+Rho[0,0,1]*D[2]+ \ 3673 Rho[1,1,1]*D123+Rho[0,1,1]*(D23D123)+Rho[1,0,1]*(D13D123)+Rho[1,1,0]*(D12D123)+ \ 3674 Rho[0,0,0]*(D12+D13+D23D123)Rho[0,0,1]*(D13+D23D123) \ 3675 Rho[0,1,0]*(D23+D12D123)Rho[1,0,0]*(D13+D12D123)) 3676 return R 3677 3652 3678 def SearchMap(generalData,drawingData,Neg=False): 3653 3679 '''Does a search of a density map for peaks meeting the criterion of peak
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