pyntensities.py 文件源码

def intensitiesFFIntraAtom(nq, dq, partNrs, nameList, ffDict):
    """ uses atomistic form factors """
    dIntensity = np.zeros((nq, 2), dtype=float)
    partInt = np.zeros((nq, len(partNrs) + 1))
    qList = np.zeros(nq)
    qList[:] = [float(i * dq) for i in range(nq)]
    dIntensity[:, 0] = qList[:]
    partInt[:, 0] = qList[:]
    # for j in range(0,len(dIntegrand)):
    #    r=dIntegrand[j,0]
    #    sinc=j0(q*r)
    k = 0
    formFacProd = np.zeros((nq, len(partNrs) + 1))
    # partNrsProd=getPartNrsProd(partNrs)
    # print "partNrsProd ", partNrsProd
    for i in range(nq):
        for k in range(1, len(partNrs) + 1):
            # print k
            formFacProd[i, k] = ff.fiveGaussian(
                ffDict[nameList[k - 1]], qList[i]) ** 2
            partInt[i, k] += partNrs[k - 1] * formFacProd[i, k]
    for i in range(nq):
        dIntensity[i, 1] = partInt[i, 1:].sum()
    return partInt, dIntensity