Ignore:
Timestamp:
Oct 30, 2015 4:02:02 PM (6 years ago)
Author:
vondreele
Message:

add betaij2Uij to G2lattice
revisions to SS structure factor calcs. Use hklt proj to hkl is several places
fxn works for thiourea derivs OK except X,Y,Zcos modulations; no Uijsin/cos derivatives yet
adj scaling of 4D charge flip maps
convert betaij vals from Jana2K files to Uij
start on SS read phase from cif
added a hklt F import (might vanish)

File:
1 edited

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  • trunk/GSASIIlattice.py

    r2022 r2038  
    5050SQ2 = np.sqrt(2.)
    5151RSQPI = 1./np.sqrt(np.pi)
     52R2pisq = 1./(2.*np.pi**2)
    5253
    5354def sec2HMS(sec):
     
    285286    return U6
    286287
     288def betaij2Uij(betaij,G):
     289    """
     290    Convert beta-ij to Uij tensors
     291   
     292    :param beta-ij - numpy array [beta-ij]
     293    :param G: reciprocal metric tensor
     294    :returns: Uij: numpy array [Uij]
     295    """
     296    ast = np.sqrt(np.diag(G))   #a*, b*, c*
     297    Mast = np.multiply.outer(ast,ast)   
     298    return R2pisq*UijtoU6(U6toUij(betaij)/Mast)
     299   
    287300def Uij2betaij(Uij,G):
    288301    """
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