exafs.py

# coding: utf-8
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__authors__ = ["H. Payno"]
__license__ = "MIT"
__date__ = "06/11/2019"

from xas.core.types import XASObject, Spectrum
from .process import Process
from PyMca5.PyMcaPhysics.xas.XASClass import XASClass
from PyMca5.PyMcaPhysics.xas.XASClass import e2k, k2e
import multiprocessing
import functools
import numpy
import logging

_logger = logging.getLogger(__name__)


def process_spectr_exafs(spectrum, configuration, overwrite=True, callback=None,
                         output=None, output_dict=None):
    """

    :param :class:`.Spectrum` spectrum: spectrum to process
    :param dict configuration: configuration of the pymca normalization
    :param bool overwrite: False if we want to return a new Spectrum instance
    :param function pointer callback: callback to execute.
    :param output: list to store the result, needed for pool processing
    :type: multiprocessing.manager.list
    :param dict output_dict: key: input spectrum, value: index in the output
                                  list.
    :return: processed spectrum
    :rtype: tuple (configuration, spectrum)
    """
    if spectrum.energy is None or spectrum.mu is None:
        _logger.error('Energy and or Mu is/are not specified, unable to '
                      'compute exafs')
        return None, None
    pymca_xas = XASClass()
    pymca_xas.setSpectrum(energy=spectrum.energy,
                          mu=spectrum.mu)
    if configuration is not None:
        pymca_xas.setConfiguration(configuration)
    assert 'NormalizedBackground' in spectrum

    if 'NormalizedBackground' not in spectrum:
        _logger.warning('spectrum has not been normalized, will not process exafs')
        return None, None

    e0 = pymca_xas.calculateE0()
    ddict = spectrum.to_dict()
    ddict["Energy"] = pymca_xas._energy
    ddict["Mu"] = pymca_xas._mu
    cleanMu = pymca_xas._mu - ddict["NormalizedBackground"]
    kValues = e2k(pymca_xas._energy - e0)
    ddict.update(pymca_xas.postEdge(kValues, cleanMu))

    dataSet = numpy.zeros((cleanMu.size, 2), numpy.float)
    dataSet[:, 0] = kValues
    dataSet[:, 1] = cleanMu

    # exafs normalization
    exafs = (cleanMu - ddict["PostEdgeB"]) / ddict["PostEdgeB"]
    ddict["EXAFSEnergy"] = k2e(kValues)
    ddict["EXAFSKValues"] = kValues
    ddict["EXAFSSignal"] = cleanMu
    if ddict["KWeight"]:
        exafs *= pow(kValues, ddict["KWeight"])
    ddict["EXAFSNormalized"] = exafs

    if callback:
        callback()

    res_spectrum = Spectrum.from_dict(ddict=ddict)

    def get_output(orignal_spec, res_spec):
        if overwrite:
            orignal_spec.update(res_spec)
            return orignal_spec
        else:
            return res_spec

    if output is not None:
        assert output_dict is not None
        output[output_dict[spectrum]] = get_output(spectrum, res_spectrum)

    return configuration, get_output(spectrum, res_spectrum)


def pymca_exafs(xas_obj):
    """

    :param xas_obj: object containing the configuration and spectra to process
    :type: Union[XASObject, dict]
    :return: spectra dict
    :rtype: XASObject
    """
    exafs_obj = PyMca_exafs()
    return exafs_obj.process(xas_obj=xas_obj)


_USE_MULTIPROCESSING_POOL = False
# note: we cannot use multiprocessing pool with push workflow for now.


class PyMca_exafs(Process):
    """Process spectra for exafs and get information about the processing
    advancement"""
    def __init__(self):
        Process.__init__(self, name='exafs')
        self._settings = None

    def setProperties(self, properties):
        if '_pymcaSettings' in properties:
            self._settings = properties['_pymcaSettings']

    def process(self, xas_obj):
        _xas_obj = self.getXasObject(xas_obj=xas_obj)
        if self._settings:
            _xas_obj.configuration['EXAFS'] = self._settings

        self._advancement.reset(max_=_xas_obj.n_spectrum)
        self._advancement.startProcess()
        self._pool_process(xas_obj=_xas_obj)
        self._advancement.endProcess()
        return _xas_obj

    def _pool_process(self, xas_obj):
        assert isinstance(xas_obj, XASObject)
        if not _USE_MULTIPROCESSING_POOL:
            for spectrum in xas_obj.spectra:
                assert 'NormalizedBackground' in spectrum
                process_spectr_exafs(spectrum=spectrum,
                                     configuration=xas_obj.configuration,
                                     callback=self._advancement.increaseAdvancement,
                                     overwrite=True)
                assert 'EXAFSKValues' in spectrum
        else:
            from multiprocessing import Manager
            manager = Manager()
            output_dict = {}
            res_list = manager.list()
            for i_spect, spect in enumerate(xas_obj.spectra):
                res_list.append(None)
                output_dict[spect] = i_spect

            with multiprocessing.Pool(5) as p:
                partial_ = functools.partial(process_spectr_exafs,
                                             configuration=xas_obj.configuration,
                                             callback=self._advancement.increaseAdvancement,
                                             overwrite=False,
                                             output=res_list,
                                             output_dict=output_dict)
                p.map(partial_, xas_obj.spectra)

            # then update local spectrum
            for spectrum, res in zip(xas_obj.spectra, res_list):
                spectrum.update(res)

    __call__ = process