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summary

Summary

Generates reports and exports results from the project.

This class collects and presents all relevant information about the fitted model, experiments, and analysis results.

Source code in src/easydiffraction/summary.py 
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class Summary:
    """
    Generates reports and exports results from the project.

    This class collects and presents all relevant information
    about the fitted model, experiments, and analysis results.
    """

    def __init__(self, project) -> None:
        """
        Initialize the summary with a reference to the project.

        Args:
            project: The Project instance this summary belongs to.
        """
        self.project = project

    # ------------------------------------------
    #  Report Generation
    # ------------------------------------------

    def show_report(self) -> None:
        self.show_project_info()
        self.show_crystallographic_data()
        self.show_experimental_data()
        self.show_fitting_details()

    def show_project_info(self) -> None:
        """
        Print the project title and description.
        """
        print(section('Project info'))

        print(paragraph('Title'))
        print(self.project.info.title)

        if self.project.info.description:
            print(paragraph('Description'))
            print('\n'.join(wrap(self.project.info.description, width=60)))

    def show_crystallographic_data(self) -> None:
        """
        Print crystallographic data including phase datablocks,
        space groups, cell parameters, and atom sites.
        """
        print(section('Crystallographic data'))

        for model in self.project.sample_models._models.values():
            print(paragraph('Phase datablock'))
            print(f'🧩 {model.name}')

            print(paragraph('Space group'))
            print(model.space_group.name_h_m.value)

            print(paragraph('Cell parameters'))
            columns_alignment: List[str] = ['left', 'right']
            cell_data = [[k.replace('length_', '').replace('angle_', ''), f'{v:.5f}'] for k, v in model.cell.as_dict().items()]
            render_table(
                columns_alignment=columns_alignment,
                columns_data=cell_data,
            )

            print(paragraph('Atom sites'))
            columns_headers = [
                'Label',
                'Type',
                'fract_x',
                'fract_y',
                'fract_z',
                'Occupancy',
                'B_iso',
            ]
            columns_alignment = [
                'left',
                'left',
                'right',
                'right',
                'right',
                'right',
                'right',
            ]
            atom_table = []
            for site in model.atom_sites:
                atom_table.append(
                    [
                        site.label.value,
                        site.type_symbol.value,
                        f'{site.fract_x.value:.5f}',
                        f'{site.fract_y.value:.5f}',
                        f'{site.fract_z.value:.5f}',
                        f'{site.occupancy.value:.5f}',
                        f'{site.b_iso.value:.5f}',
                    ]
                )
            render_table(
                columns_headers=columns_headers,
                columns_alignment=columns_alignment,
                columns_data=atom_table,
            )

    def show_experimental_data(self) -> None:
        """
        Print experimental data including experiment datablocks,
        types, instrument settings, and peak profile information.
        """
        print(section('Experiments'))

        for expt in self.project.experiments._experiments.values():
            print(paragraph('Experiment datablock'))
            print(f'🔬 {expt.name}')

            print(paragraph('Experiment type'))
            print(f'{expt.type.sample_form.value}, {expt.type.radiation_probe.value}, {expt.type.beam_mode.value}')

            if hasattr(expt, 'instrument'):
                if hasattr(expt.instrument, 'setup_wavelength'):
                    print(paragraph('Wavelength'))
                    print(f'{expt.instrument.setup_wavelength.value:.5f}')
                if hasattr(expt.instrument, 'calib_twotheta_offset'):
                    print(paragraph('2θ offset'))
                    print(f'{expt.instrument.calib_twotheta_offset.value:.5f}')

            if hasattr(expt, 'peak_profile_type'):
                print(paragraph('Profile type'))
                print(expt.peak_profile_type)

            if hasattr(expt, 'peak'):
                if hasattr(expt.peak, 'broad_gauss_u'):
                    print(paragraph('Peak broadening (Gaussian)'))
                    columns_alignment = ['left', 'right']
                    columns_data = [
                        ['U', f'{expt.peak.broad_gauss_u.value:.5f}'],
                        ['V', f'{expt.peak.broad_gauss_v.value:.5f}'],
                        ['W', f'{expt.peak.broad_gauss_w.value:.5f}'],
                    ]
                    render_table(
                        columns_alignment=columns_alignment,
                        columns_data=columns_data,
                    )
                if hasattr(expt.peak, 'broad_lorentz_x'):
                    print(paragraph('Peak broadening (Lorentzian)'))
                    columns_alignment = ['left', 'right']
                    columns_data = [
                        ['X', f'{expt.peak.broad_lorentz_x.value:.5f}'],
                        ['Y', f'{expt.peak.broad_lorentz_y.value:.5f}'],
                    ]
                    render_table(
                        columns_alignment=columns_alignment,
                        columns_data=columns_data,
                    )

    def show_fitting_details(self) -> None:
        """
        Print fitting details including calculation and minimization engines,
        and fit quality metrics.
        """
        print(section('Fitting'))

        print(paragraph('Calculation engine'))
        print(self.project.analysis.current_calculator)

        print(paragraph('Minimization engine'))
        print(self.project.analysis.current_minimizer)

        print(paragraph('Fit quality'))
        columns_alignment = ['left', 'right']
        fit_metrics = [
            [
                'Goodness-of-fit (reduced χ²)',
                f'{self.project.analysis.fit_results.reduced_chi_square:.2f}',
            ]
        ]
        render_table(
            columns_alignment=columns_alignment,
            columns_data=fit_metrics,
        )

    # ------------------------------------------
    #  Exporting
    # ------------------------------------------

    def as_cif(self) -> str:
        """
        Export the final fitted data and analysis results as CIF format.
        """
        return 'To be added...'

__init__(project)

Initialize the summary with a reference to the project.

Parameters:

Name Type Description Default
project

The Project instance this summary belongs to.

 required
Source code in src/easydiffraction/summary.py 
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def __init__(self, project) -> None:
    """
    Initialize the summary with a reference to the project.

    Args:
        project: The Project instance this summary belongs to.
    """
    self.project = project

as_cif()

Export the final fitted data and analysis results as CIF format.

Source code in src/easydiffraction/summary.py 
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def as_cif(self) -> str:
    """
    Export the final fitted data and analysis results as CIF format.
    """
    return 'To be added...'

show_crystallographic_data()

Print crystallographic data including phase datablocks, space groups, cell parameters, and atom sites.

Source code in src/easydiffraction/summary.py 
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def show_crystallographic_data(self) -> None:
    """
    Print crystallographic data including phase datablocks,
    space groups, cell parameters, and atom sites.
    """
    print(section('Crystallographic data'))

    for model in self.project.sample_models._models.values():
        print(paragraph('Phase datablock'))
        print(f'🧩 {model.name}')

        print(paragraph('Space group'))
        print(model.space_group.name_h_m.value)

        print(paragraph('Cell parameters'))
        columns_alignment: List[str] = ['left', 'right']
        cell_data = [[k.replace('length_', '').replace('angle_', ''), f'{v:.5f}'] for k, v in model.cell.as_dict().items()]
        render_table(
            columns_alignment=columns_alignment,
            columns_data=cell_data,
        )

        print(paragraph('Atom sites'))
        columns_headers = [
            'Label',
            'Type',
            'fract_x',
            'fract_y',
            'fract_z',
            'Occupancy',
            'B_iso',
        ]
        columns_alignment = [
            'left',
            'left',
            'right',
            'right',
            'right',
            'right',
            'right',
        ]
        atom_table = []
        for site in model.atom_sites:
            atom_table.append(
                [
                    site.label.value,
                    site.type_symbol.value,
                    f'{site.fract_x.value:.5f}',
                    f'{site.fract_y.value:.5f}',
                    f'{site.fract_z.value:.5f}',
                    f'{site.occupancy.value:.5f}',
                    f'{site.b_iso.value:.5f}',
                ]
            )
        render_table(
            columns_headers=columns_headers,
            columns_alignment=columns_alignment,
            columns_data=atom_table,
        )

show_experimental_data()

Print experimental data including experiment datablocks, types, instrument settings, and peak profile information.

Source code in src/easydiffraction/summary.py 
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def show_experimental_data(self) -> None:
    """
    Print experimental data including experiment datablocks,
    types, instrument settings, and peak profile information.
    """
    print(section('Experiments'))

    for expt in self.project.experiments._experiments.values():
        print(paragraph('Experiment datablock'))
        print(f'🔬 {expt.name}')

        print(paragraph('Experiment type'))
        print(f'{expt.type.sample_form.value}, {expt.type.radiation_probe.value}, {expt.type.beam_mode.value}')

        if hasattr(expt, 'instrument'):
            if hasattr(expt.instrument, 'setup_wavelength'):
                print(paragraph('Wavelength'))
                print(f'{expt.instrument.setup_wavelength.value:.5f}')
            if hasattr(expt.instrument, 'calib_twotheta_offset'):
                print(paragraph('2θ offset'))
                print(f'{expt.instrument.calib_twotheta_offset.value:.5f}')

        if hasattr(expt, 'peak_profile_type'):
            print(paragraph('Profile type'))
            print(expt.peak_profile_type)

        if hasattr(expt, 'peak'):
            if hasattr(expt.peak, 'broad_gauss_u'):
                print(paragraph('Peak broadening (Gaussian)'))
                columns_alignment = ['left', 'right']
                columns_data = [
                    ['U', f'{expt.peak.broad_gauss_u.value:.5f}'],
                    ['V', f'{expt.peak.broad_gauss_v.value:.5f}'],
                    ['W', f'{expt.peak.broad_gauss_w.value:.5f}'],
                ]
                render_table(
                    columns_alignment=columns_alignment,
                    columns_data=columns_data,
                )
            if hasattr(expt.peak, 'broad_lorentz_x'):
                print(paragraph('Peak broadening (Lorentzian)'))
                columns_alignment = ['left', 'right']
                columns_data = [
                    ['X', f'{expt.peak.broad_lorentz_x.value:.5f}'],
                    ['Y', f'{expt.peak.broad_lorentz_y.value:.5f}'],
                ]
                render_table(
                    columns_alignment=columns_alignment,
                    columns_data=columns_data,
                )

show_fitting_details()

Print fitting details including calculation and minimization engines, and fit quality metrics.

Source code in src/easydiffraction/summary.py 
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def show_fitting_details(self) -> None:
    """
    Print fitting details including calculation and minimization engines,
    and fit quality metrics.
    """
    print(section('Fitting'))

    print(paragraph('Calculation engine'))
    print(self.project.analysis.current_calculator)

    print(paragraph('Minimization engine'))
    print(self.project.analysis.current_minimizer)

    print(paragraph('Fit quality'))
    columns_alignment = ['left', 'right']
    fit_metrics = [
        [
            'Goodness-of-fit (reduced χ²)',
            f'{self.project.analysis.fit_results.reduced_chi_square:.2f}',
        ]
    ]
    render_table(
        columns_alignment=columns_alignment,
        columns_data=fit_metrics,
    )

show_project_info()

Print the project title and description.

Source code in src/easydiffraction/summary.py 
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def show_project_info(self) -> None:
    """
    Print the project title and description.
    """
    print(section('Project info'))

    print(paragraph('Title'))
    print(self.project.info.title)

    if self.project.info.description:
        print(paragraph('Description'))
        print('\n'.join(wrap(self.project.info.description, width=60)))