Source code for pycif.plugins.transforms.complex.isotopes.adjoint

import copy




def adjoint(
    transf,
    data,
    mapper,
    di,
    df,
    mode,
    runsubdir,
    workdir,
    **kwargs
):

    if mode != "adj":
        return data

    xmod = data.datastore

    inputs = transf.parameters_in.names
    outputs = transf.parameters_out.names
    unit = transf.unit
    r_std = transf.parameters_in.standard
    iso_mass = transf.parameters_out.iso_mass
    spec_mass = transf.parameters_out.spec_mass

    in_types = transf.component
    out_types = 2 * [transf.component[1]]

    for (trid, trid_out) in zip(mapper["inputs"], mapper["outputs"]):
        xmod[trid] = {k: xmod[trid_out][k] for k in xmod[trid_out]}
        xmod[trid]["adj_out"] = copy.deepcopy(xmod[trid_out]["adj_out"])

    signature = transf.fwd_data["signature"]
    spec_data = transf.fwd_data["spec_data"]
    isotopologue_adj = xmod[(out_types[1], outputs[1])]["adj_out"]
    spec_ref_adj = xmod[(out_types[0], outputs[0])]["adj_out"]

    a_factor = (1 + signature / 1000) * r_std

    # Mass correction if units are in mass
    if unit == "mass":
        isotopologue_adj *= iso_mass[1] / spec_mass
        spec_ref_adj *= iso_mass[0] / spec_mass

    # Sensitivity to total
    xmod[(in_types[1], inputs[1])]["adj_out"] = (
        a_factor * isotopologue_adj + spec_ref_adj
    ) / (1 + a_factor)

    # Sensitivity to signature
    xmod[(in_types[0], inputs[0])]["adj_out"] = (
        r_std
        * spec_data
        * (isotopologue_adj - spec_ref_adj)
        / 1000
        / (1 + a_factor) ** 2
    )

    del xmod[(out_types[0], outputs[0])]
    del xmod[(out_types[1], outputs[1])]

    data.datastore = xmod

    return data