"""Refinement interface module."""
from abc import ABC
from .refinement import RefinementResult
import pandas as pd
[docs]class AppNotInstalledError(Exception):
"""Error that is raised if the refinement application is not installed."""
[docs]class RefinementInterface(ABC):
"""Basic representation of a refinement interface.
A refinement interface has the property 'file_refinement_input', and the methods
'create_refinement_input', 'get_refinement_properties', 'get_refinement_results'
and 'open_refinement'. The latter checks for the required application and raise
an 'AppNotInstalledError' if the application is not installed on the machine.
It has to accept the arguments listed below.
Args:
measurement_id (str): ID of the measurement to be loaded to the plugin.
data (pd.Series): Series containing the x/y data of the measurement.
The index represents the 2theta angle.
project_dir (str): Path to the refinement project directory.
encoding (str): Encoding used in data file.
"""
measurement_id: str
data: pd.Series
dir_refinement: str
encoding: str
[docs] def get_cif_files(self) -> dict[str, str]:
"""Get a dictionary with the name and the path to the cif files for refined phase(s)."""
[docs] def get_refined_data(self) -> pd.DataFrame:
"""Get a pandas DataFrame containing the refined data series.
Args:
i_calc (str): Column name for the calculated intensities.
i_bg (str): Column name for the background intensities.
Returns:
pd.DataFrame: A DataFrame with index set to 2θ and an index name
as found in the provided data. The columns correspond to:
- I_calc with column name provided as argument,
- I_bg with column name provided as argument, and
- a further column for each phase refined, named with its name as defined
in profex.
"""
[docs] def get_refinement_result(self) -> RefinementResult:
"""Get a RefinementResults object for the refinement of the measurement."""
[docs] def open_refinement(self) -> None:
"""Open refinement project with refinement application.
Raises:
AppNotInstalledError: If the refinement applicaiton is not installed.
"""