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summary

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/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: object) -> None:
        """
        Initialize the summary with a reference to the project.

        Parameters
        ----------
        project : object
            The Project instance this summary belongs to.
        """
        self.project = project

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

    def show_report(self) -> None:
        """Print a full project report covering all sections."""
        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."""
        console.section('Project info')

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

        if self.project.info.description:
            console.paragraph('Description')
            # log.print('\n'.join(wrap(self.project.info.description,
            # width=80)))
            # TODO: Fix the following lines
            # Ensure description wraps with explicit newlines for tests
            desc_lines = wrap(self.project.info.description, width=60)
            # Use plain print to avoid Left padding that would break
            # newline adjacency checks
            print('\n'.join(desc_lines))

    def show_crystallographic_data(self) -> None:
        """Print crystallographic data for all phases."""
        console.section('Crystallographic data')

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

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

            console.paragraph('Cell parameters')
            columns_headers = ['Parameter', 'Value']
            columns_alignment: List[str] = ['left', 'right']
            cell_data = [
                [p.name.replace('length_', '').replace('angle_', ''), f'{p.value:.5f}']
                for p in model.cell.parameters
            ]
            render_table(
                columns_headers=columns_headers,
                columns_alignment=columns_alignment,
                columns_data=cell_data,
            )

            console.paragraph('Atom sites')
            columns_headers = [
                'label',
                'type',
                'x',
                'y',
                'z',
                'occ',
                'Biso',
            ]
            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 for all experiments."""
        console.section('Experiments')

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

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

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

            if 'peak_profile_type' in expt._public_attrs():
                console.paragraph('Profile type')
                console.print(expt.peak_profile_type)

            if 'peak' in expt._public_attrs():
                if 'broad_gauss_u' in expt.peak._public_attrs():
                    console.paragraph('Peak broadening (Gaussian)')
                    columns_headers = ['Parameter', 'Value']
                    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_headers=columns_headers,
                        columns_alignment=columns_alignment,
                        columns_data=columns_data,
                    )
                if 'broad_lorentz_x' in expt.peak._public_attrs():
                    console.paragraph('Peak broadening (Lorentzian)')
                    # TODO: Some headers capitalize, some don't -
                    #  be consistent
                    columns_headers = ['Parameter', 'Value']
                    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_headers=columns_headers,
                        columns_alignment=columns_alignment,
                        columns_data=columns_data,
                    )

    def show_fitting_details(self) -> None:
        """Print fitting details including engines and metrics."""
        console.section('Fitting')

        console.paragraph('Calculation engine')
        for expt in self.project.experiments.values():
            console.print(f'  {expt.name}: {expt.calculator_type}')

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

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

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

    def as_cif(self) -> str:
        """Export fitted data and analysis results as CIF."""
        from easydiffraction.io.cif.serialize import summary_to_cif

        return summary_to_cif(self)

__init__(project)

Initialize the summary with a reference to the project.

Parameters:

Name Type Description Default
project object

The Project instance this summary belongs to.

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

    Parameters
    ----------
    project : object
        The Project instance this summary belongs to.
    """
    self.project = project

as_cif()

Export fitted data and analysis results as CIF.

Source code in src/easydiffraction/summary/summary.py 
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def as_cif(self) -> str:
    """Export fitted data and analysis results as CIF."""
    from easydiffraction.io.cif.serialize import summary_to_cif

    return summary_to_cif(self)

show_crystallographic_data()

Print crystallographic data for all phases.

Source code in src/easydiffraction/summary/summary.py 
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def show_crystallographic_data(self) -> None:
    """Print crystallographic data for all phases."""
    console.section('Crystallographic data')

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

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

        console.paragraph('Cell parameters')
        columns_headers = ['Parameter', 'Value']
        columns_alignment: List[str] = ['left', 'right']
        cell_data = [
            [p.name.replace('length_', '').replace('angle_', ''), f'{p.value:.5f}']
            for p in model.cell.parameters
        ]
        render_table(
            columns_headers=columns_headers,
            columns_alignment=columns_alignment,
            columns_data=cell_data,
        )

        console.paragraph('Atom sites')
        columns_headers = [
            'label',
            'type',
            'x',
            'y',
            'z',
            'occ',
            'Biso',
        ]
        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 for all experiments.

Source code in src/easydiffraction/summary/summary.py 
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def show_experimental_data(self) -> None:
    """Print experimental data for all experiments."""
    console.section('Experiments')

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

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

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

        if 'peak_profile_type' in expt._public_attrs():
            console.paragraph('Profile type')
            console.print(expt.peak_profile_type)

        if 'peak' in expt._public_attrs():
            if 'broad_gauss_u' in expt.peak._public_attrs():
                console.paragraph('Peak broadening (Gaussian)')
                columns_headers = ['Parameter', 'Value']
                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_headers=columns_headers,
                    columns_alignment=columns_alignment,
                    columns_data=columns_data,
                )
            if 'broad_lorentz_x' in expt.peak._public_attrs():
                console.paragraph('Peak broadening (Lorentzian)')
                # TODO: Some headers capitalize, some don't -
                #  be consistent
                columns_headers = ['Parameter', 'Value']
                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_headers=columns_headers,
                    columns_alignment=columns_alignment,
                    columns_data=columns_data,
                )

show_fitting_details()

Print fitting details including engines and metrics.

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

    console.paragraph('Calculation engine')
    for expt in self.project.experiments.values():
        console.print(f'  {expt.name}: {expt.calculator_type}')

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

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

show_project_info()

Print the project title and description.

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

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

    if self.project.info.description:
        console.paragraph('Description')
        # log.print('\n'.join(wrap(self.project.info.description,
        # width=80)))
        # TODO: Fix the following lines
        # Ensure description wraps with explicit newlines for tests
        desc_lines = wrap(self.project.info.description, width=60)
        # Use plain print to avoid Left padding that would break
        # newline adjacency checks
        print('\n'.join(desc_lines))

show_report()

Print a full project report covering all sections.

Source code in src/easydiffraction/summary/summary.py 
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def show_report(self) -> None:
    """Print a full project report covering all sections."""
    self.show_project_info()
    self.show_crystallographic_data()
    self.show_experimental_data()
    self.show_fitting_details()