def_tools.py 文件源码

def avg_mole_per_sec(raw, start_point=0, end_point='eq', constV=False):

    #print type(end_point)

    T = raw['temperature']
    x = raw['axis0']
    rr = raw['net_reaction_rate']
    V = raw['volume']
    n_rxn = rr.shape[1] - 1

    i_start = start_point
    if type(end_point) is int:
        i_end = end_point
        if i_end == i_start:
            mole_per_sec = rr[i_start, :] * float(V[i_start])
            return np.transpose(mole_per_sec)
    else:
        if end_point is 'ign':
            T_end = T[0] + 400
        elif end_point is 'eq':
            T_end = T[-1] - 50
        i_end = np.argmin(abs(T - T_end))

    avg_rr = np.ndarray([n_rxn+1,1])
    for id_rxn in range(1, n_rxn + 1):
        if constV:
            mole_per_sec = rr[i_start:i_end,id_rxn] * V[0]
        else:
            mole_per_sec = np.multiply(rr[i_start:i_end, id_rxn], V[i_start:i_end])
        int_rr = np.trapz(np.transpose(mole_per_sec), np.transpose(x[i_start:i_end]))
        avg_rr[id_rxn] = float(int_rr) / (x[i_end] - x[i_start])

    return avg_rr