Source code for ewoksxas.tasks.xftf

from ewokscore import Task
from ewokscore.model import BaseInputModel, BaseOutputModel
from larch import Group, xafs
from Orange.data import Table
from pydantic import Field

from ewoksxas.converters import larch, orange




class Inputs(BaseInputModel):
    Data: Table
    parameters: dict = Field(default_factory=dict)





class Outputs(BaseOutputModel):
    Data: Table
    Groups: list[Group]





class Xftf(Task, input_model=Inputs, output_model=Outputs):  # type: ignore
    """Task to calculate k-space for X-ray absorption spectra using Larch."""



    def run(self):
        data = self.inputs.Data
        parameters: dict = self.inputs.parameters

        converter = orange.Converter.from_table(data)
        k, chi = converter.features
        groups = larch.create_groups(x=k, y=chi, mode="k")

        for group in groups:
            xafs.xftf(group, group=group, **parameters)

        attribute_names = ["r", "chir_mag"]
        attributes = larch.get_attribute_values(groups, attribute_names)
        x_out = attributes["r"][0, :]
        y_out = attributes["chir_mag"]

        converter = orange.Converter().add_features(x_out, y_out)
        self.outputs.Data = converter.to_table()
        self.outputs.Groups = groups