Function get_quant_fluor_data_dict

pyxrf/core/quant_analysis.py:427–495

r""" Create the dictionary used for storage of data on XRF reference sample. The field ``element_lines`` is the dictionary, which stores data on density density of the element (in the sample) and fluorescence of the emission line (computed later during processing of the reference sca

(quant_param_dict, incident_energy)

def get_quant_fluor_data_dict(quant_param_dict, incident_energy):
    r"""
    Create the dictionary used for storage of data on XRF reference sample. The field
    ``element_lines`` is the dictionary, which stores data on density density of the
    element (in the sample) and fluorescence of the emission line (computed later
    during processing of the reference scan.

    Parameters
    ----------

    quant_param_dict: dict
        Dictionary with the information on reference sample (loaded from YAML configuration
        file). The dictionary should satifsfy the ``_xrf_standard_schema`` schema.

    incident_energy: float
        Incident beam energy

    Returns
    -------

    quant_fluor_data_dict: dict
        Dictionary that contains data on XRF reference sample, including the field
        ``element_lines``, which relates the emission lines (active at ``incident_energy``)
        with respective fluorescence (area under the line spectra) and density of the element.
        The fluorescence is set to None and needs to be computed later. The dictionary
        should satisfy the ``_xrf_quant_fluor_schema`` schema.
    """
    if incident_energy is not None:
        # Make sure that it is 'float', not 'float64', since 'float64' is not supported by 'yaml' package
        incident_energy = float(max(incident_energy, 0))

    quant_fluor_data_dict = {}
    quant_fluor_data_dict["name"] = quant_param_dict["name"]
    quant_fluor_data_dict["serial"] = quant_param_dict["serial"]
    quant_fluor_data_dict["description"] = quant_param_dict["description"]

    # Find the density (mass) of each element in the mis of compounds.
    #   Note, that the sample may contain the same element as a component of multiple compounds.
    element_dict = {}
    for compound, mass in quant_param_dict["compounds"].items():
        # Split compound/compound_density into elements/element_density
        el_and_mass = split_compound_mass(compound, mass)
        for el, ms in el_and_mass.items():
            if el in element_dict:
                element_dict[el] += ms
            else:
                element_dict[el] = ms

    # Create the dictionary of element lines. Fluorescence is unknown at this point,
    #   so it is always None.
    element_lines = {}
    for el, ms in element_dict.items():
        lines = generate_eline_list([el], incident_energy=incident_energy)
        e = {_: {"density": ms, "fluorescence": None} for _ in lines}
        element_lines.update(e)

    quant_fluor_data_dict["element_lines"] = element_lines