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container_functions

average_polarised_scans(*scans)

Find unique polarisations and average each scan at that polarisation Spectra are only separated by polarisation, all spectra with the same polarisation are averaged together.

pol1, pol2 = average_polarised_scans(*scans)

Parameters:

Name Type Description Default
scans SpectraContainer

list of SpectraContainer objects

 ()

Returns:

Type Description
tuple[SpectraContainerAverage, SpectraContainerAverage | None]

pol1, (pol2|None) SpectraContainer objects for opposite polarisations
Source code in mmg_toolbox/xas/container_functions.py 
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def average_polarised_scans(*scans: SpectraContainer) -> tuple[SpectraContainerAverage, SpectraContainerAverage | None]:
    """
    Find unique polarisations and average each scan at that polarisation
    Spectra are only separated by polarisation, all spectra with the same polarisation
    are averaged together.

        pol1, pol2 = average_polarised_scans(*scans)

    :param scans: list of SpectraContainer objects
    :return: pol1, (pol2|None) SpectraContainer objects for opposite polarisations
    """
    pols = opposite_polarisations(scans[0].metadata.pol, scans[0].metadata.pol_angle)
    pol_scans = [
        [scan for scan in scans if check_polarisation(scan.metadata.pol) == pol]
        for pol in pols
    ]

    # average spectra containers
    av_scans = [
        average_scans(*_scans)
        for _scans in pol_scans
    ]

    # rename containers
    for pol, scan, pol_scan_list in zip(pols, av_scans, pol_scans):
        scan.name = pol
        scan.parents = pol_scan_list
        for spectra in scan.spectra.values():
            spectra.process_label += f"_{pol}"
    if len(pol_scans) == 1:
        return av_scans[0], None
    return av_scans[0], av_scans[1]

average_scans(*scans)

Average spectra within a set of scans

av_scan = average_scans(scan1, scan2, scan3)

Equivalent to: av_scan = sum([scan2, scan3], scan1)

Parameters:

Name Type Description Default
scans SpectraContainer

list of SpectraContainer objects

 ()

Returns:

Type Description
SpectraContainerAverage

SpectraContainer object containing averaged spectra
Source code in mmg_toolbox/xas/container_functions.py 
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def average_scans(*scans: SpectraContainer) -> SpectraContainerAverage:
    """
    Average spectra within a set of scans

        av_scan = average_scans(scan1, scan2, scan3)

    Equivalent to: av_scan = sum([scan2, scan3], scan1)

    :param scans: list of SpectraContainer objects
    :return: SpectraContainer object containing averaged spectra
    """
    return SpectraContainerAverage(*scans)

find_similar_measurements(*scans, temp_tol=1.0, field_tol=0.1)

Find similar measurements based on energy, temperature and field.

Each measurement is compared to the first one in the list, using energy, temperature and field tolerances.

The polarisation is also checked to be similar (lh, lv or cl, cr).

Scans with different or missing metadata are removed from the list.

Parameters:

Name Type Description Default
scans SpectraContainer

list of SpectraContainer objects

 ()
temp_tol float

Tolerance for temperature comparison (default: 0.1 K)

 1.0
field_tol float

Tolerance for field comparison (default: 0.1 T)

 0.1

Returns:

Type Description
list[SpectraContainer]

List of similar measurements
Source code in mmg_toolbox/xas/container_functions.py 
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def find_similar_measurements(*scans: SpectraContainer,
                             temp_tol: float = 1., field_tol: float = 0.1) -> list[SpectraContainer]:
    """
    Find similar measurements based on energy, temperature and field.

    Each measurement is compared to the first one in the list, using energy, temperature and field tolerances.

    The polarisation is also checked to be similar (lh, lv or cl, cr).

    Scans with different or missing metadata are removed from the list.

    :param scans: list of SpectraContainer objects
    :param temp_tol: Tolerance for temperature comparison (default: 0.1 K)
    :param field_tol: Tolerance for field comparison (default: 0.1 T)
    :return: List of similar measurements
    """
    ini_scan = scans[0]
    element = ini_scan.metadata.element
    edge = ini_scan.metadata.edge
    temperature = ini_scan.metadata.temp
    field_z = abs(ini_scan.metadata.mag_field)  # allow +/- field
    pol = ini_scan.metadata.pol
    similar_pols = opposite_polarisations(pol)

    similar = []
    for scan in scans:
        m = scan.metadata
        if (
            m.element == element and
            m.edge == edge and
            abs(m.temp - temperature) < temp_tol and
            abs(abs(m.mag_field) - field_z) < field_tol and
            m.pol in similar_pols
        ):
            similar.append(scan)
        else:
            print(f"Measurement {repr(scan)} is not similar to {repr(ini_scan)}")
    return similar

pair_scans(*scans)

Find the polarisation pair of each spectra from the list of spectra

[(pol1, pol2), (pol3, pol4)] = pair_scans(*scans)

Scans are paired against their opposite polarisation or the opposite magnetic field, whichever comes first.

Parameters:

Name Type Description Default
scans SpectraContainer

list of SpectraContainer objects

 ()

Returns:

Type Description
list[tuple[SpectraContainer, SpectraContainer]]

list((pol1, pol2)) SpectraContainer objects for opposite polarisations
Source code in mmg_toolbox/xas/container_functions.py 
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def pair_scans(*scans: SpectraContainer) -> list[tuple[SpectraContainer, SpectraContainer]]:
    """
    Find the polarisation pair of each spectra from the list of spectra

        [(pol1, pol2), (pol3, pol4)] = pair_scans(*scans)

    Scans are paired against their opposite polarisation or the opposite magnetic field,
    whichever comes first.

    :param scans: list of SpectraContainer objects
    :return: list((pol1, pol2)) SpectraContainer objects for opposite polarisations
    """
    pairs: list[tuple[SpectraContainer, SpectraContainer]] = []
    scans = list(scans)
    for n, scan in enumerate(scans):
        pol, op_pol = opposite_polarisations(scan.metadata.pol, scan.metadata.pol_angle)
        field = scan.metadata.mag_field
        for m, next_scan in enumerate(scans[n + 1:]):
            if next_scan.metadata.pol == op_pol or abs(next_scan.metadata.mag_field + field) < 0.01:
                pairs.append((scan, scans.pop(n + m + 1)))
                break
    return pairs

polarised_pairs(*scans)

Find the polarisation pair of each spectra from the list of spectra

[(pol1, pol2), (pol3, pol4)] = polarised_pairs(*scans)

Parameters:

Name Type Description Default
scans SpectraContainer

list of SpectraContainer objects

 ()

Returns:

Type Description
list[tuple[SpectraContainer, SpectraContainer]]

list((pol1, pol2)) SpectraContainer objects for opposite polarisations
Source code in mmg_toolbox/xas/container_functions.py 
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def polarised_pairs(*scans: SpectraContainer) -> list[tuple[SpectraContainer, SpectraContainer]]:
    """
    Find the polarisation pair of each spectra from the list of spectra

        [(pol1, pol2), (pol3, pol4)] = polarised_pairs(*scans)

    :param scans: list of SpectraContainer objects
    :return: list((pol1, pol2)) SpectraContainer objects for opposite polarisations
    """
    pol1, pol2 = opposite_polarisations(scans[0].metadata.pol, scans[0].metadata.pol_angle)
    pol1_scans, pol2_scans = [
        [scan for scan in scans if check_polarisation(scan.metadata.pol) == pol]
        for pol in (pol1, pol2)
    ]
    return list((p1, p2) for p1, p2 in zip(pol1_scans, pol2_scans))