pyntensities.py 文件源码

def intensitiesFFFaster(nq, dq, dIntegrand, keys, ffDict, dr):
    """ uses atomistic form factors """
    dIntensity = np.zeros((nq, 2), dtype=float)
    partInt = np.zeros((nq, len(dIntegrand[0])))
    nameList = [k.split(",") for k in keys]
    # print "nameList=",nameList
    qList = np.zeros(nq)
    qList[:] = [float(i * dq) for i in range(nq)]
    dIntensity[:, 0] = qList[:]
    partInt[:, 0] = qList[:]
    rList = dIntegrand[:, 0]
    # for j in range(0,len(dIntegrand)):
    #    r=dIntegrand[j,0]
    #    sinc=j0(q*r)
    formFacProd = np.zeros((nq, len(dIntegrand[0])))
    for i in range(nq):
        sincList = np.sinc(rList * qList[i] / math.pi) * dr
        for k in range(1, len(dIntegrand[0])):
            # print k
            formFacProd[i, k] = ff.fiveGaussian(ffDict[nameList[k - 1][0]], qList[i])\
                * ff.fiveGaussian(ffDict[nameList[k - 1][1]], qList[i])
            partInt[i, k] += (sincList[:] * dIntegrand[:, k]
                              ).sum() * formFacProd[i, k]
    for i in range(nq):
        dIntensity[i, 1] = partInt[i, 1:].sum()
    return partInt, dIntensity