sfx_merge

Models for merging reflections in serial femtosecond crystallography.

Classes:

Name	Description
MergePartialatorParameters	Perform merging using CrystFEL's partialator.
CompareHKLParameters	Calculate figures of merit using CrystFEL's compare_hkl.
ManipulateHKLParameters	Perform transformations on lists of reflections using CrystFEL's get_hkl.

CompareHKLParameters

Bases: ThirdPartyParameters

Parameters for CrystFEL's compare_hkl for calculating figures of merit.

There are many parameters, and many combinations. For more information on usage, please refer to the CrystFEL documentation, here: https://www.desy.de/~twhite/crystfel/manual-partialator.html

Source code in lute/io/models/sfx_merge.py

class CompareHKLParameters(ThirdPartyParameters):
    """Parameters for CrystFEL's `compare_hkl` for calculating figures of merit.

    There are many parameters, and many combinations. For more information on
    usage, please refer to the CrystFEL documentation, here:
    https://www.desy.de/~twhite/crystfel/manual-partialator.html
    """

    class Config(ThirdPartyParameters.Config):
        long_flags_use_eq: bool = True
        """Whether long command-line arguments are passed like `--long=arg`."""

        set_result: bool = True
        """Whether the Executor should mark a specified parameter as a result."""

    executable: str = Field(
        "/sdf/group/lcls/ds/tools/crystfel/0.10.2/bin/compare_hkl",
        description="CrystFEL's reflection comparison binary.",
        flag_type="",
    )
    in_files: Optional[str] = Field(
        "",
        description="Path to input HKLs. Space-separated list of 2. Use output of partialator e.g.",
        flag_type="",
    )
    ## Need mechanism to set is_result=True ...
    symmetry: str = Field("", description="Point group symmetry.", flag_type="--")
    cell_file: str = Field(
        "",
        description="Path to a file containing unit cell information (PDB or CrystFEL format).",
        flag_type="-",
        rename_param="p",
    )
    fom: str = Field(
        "Rsplit", description="Specify figure of merit to calculate.", flag_type="--"
    )
    nshells: int = Field(10, description="Use n resolution shells.", flag_type="--")
    # NEED A NEW CASE FOR THIS -> Boolean flag, no arg, one hyphen...
    # fix_unity: bool = Field(
    #    False,
    #    description="Fix scale factors to unity.",
    #    flag_type="-",
    #    rename_param="u",
    # )
    shell_file: str = Field(
        "",
        description="Write the statistics in resolution shells to a file.",
        flag_type="--",
        rename_param="shell-file",
        is_result=True,
    )
    ignore_negs: bool = Field(
        False,
        description="Ignore reflections with negative reflections.",
        flag_type="--",
        rename_param="ignore-negs",
    )
    zero_negs: bool = Field(
        False,
        description="Set negative intensities to 0.",
        flag_type="--",
        rename_param="zero-negs",
    )
    sigma_cutoff: Optional[Union[float, int, str]] = Field(
        # "-infinity",
        description="Discard reflections with I/sigma(I) < n. -infinity means no cutoff.",
        flag_type="--",
        rename_param="sigma-cutoff",
    )
    rmin: Optional[float] = Field(
        description="Low resolution cutoff of 1/d (m-1). Use this or --lowres NOT both.",
        flag_type="--",
    )
    lowres: Optional[float] = Field(
        descirption="Low resolution cutoff in Angstroms. Use this or --rmin NOT both.",
        flag_type="--",
    )
    rmax: Optional[float] = Field(
        description="High resolution cutoff in 1/d (m-1). Use this or --highres NOT both.",
        flag_type="--",
    )
    highres: Optional[float] = Field(
        description="High resolution cutoff in Angstroms. Use this or --rmax NOT both.",
        flag_type="--",
    )

    @validator("in_files", always=True)
    def validate_in_files(cls, in_files: str, values: Dict[str, Any]) -> str:
        if in_files == "":
            partialator_file: Optional[str] = read_latest_db_entry(
                f"{values['lute_config'].work_dir}", "MergePartialator", "out_file"
            )
            if partialator_file:
                hkls: str = f"{partialator_file}1 {partialator_file}2"
                return hkls
        return in_files

    @validator("cell_file", always=True)
    def validate_cell_file(cls, cell_file: str, values: Dict[str, Any]) -> str:
        if cell_file == "":
            idx_cell_file: Optional[str] = read_latest_db_entry(
                f"{values['lute_config'].work_dir}",
                "IndexCrystFEL",
                "cell_file",
                valid_only=False,
            )
            if idx_cell_file:
                return idx_cell_file
        return cell_file

    @validator("symmetry", always=True)
    def validate_symmetry(cls, symmetry: str, values: Dict[str, Any]) -> str:
        if symmetry == "":
            partialator_sym: Optional[str] = read_latest_db_entry(
                f"{values['lute_config'].work_dir}", "MergePartialator", "symmetry"
            )
            if partialator_sym:
                return partialator_sym
        return symmetry

    @validator("shell_file", always=True)
    def validate_shell_file(cls, shell_file: str, values: Dict[str, Any]) -> str:
        if shell_file == "":
            partialator_file: Optional[str] = read_latest_db_entry(
                f"{values['lute_config'].work_dir}", "MergePartialator", "out_file"
            )
            if partialator_file:
                shells_out: str = partialator_file.split(".")[0]
                shells_out = f"{shells_out}_{values['fom']}_n{values['nshells']}.dat"
                return shells_out
        return shell_file

Config

Bases: Config

Source code in lute/io/models/sfx_merge.py

class Config(ThirdPartyParameters.Config):
    long_flags_use_eq: bool = True
    """Whether long command-line arguments are passed like `--long=arg`."""

    set_result: bool = True
    """Whether the Executor should mark a specified parameter as a result."""

long_flags_use_eq: bool = True class-attribute instance-attribute

Whether long command-line arguments are passed like --long=arg.

set_result: bool = True class-attribute instance-attribute

Whether the Executor should mark a specified parameter as a result.

ManipulateHKLParameters

Bases: ThirdPartyParameters

Parameters for CrystFEL's get_hkl for manipulating lists of reflections.

This Task is predominantly used internally to convert hkl to mtz files. Note that performing multiple manipulations is undefined behaviour. Run the Task with multiple configurations in explicit separate steps. For more information on usage, please refer to the CrystFEL documentation, here: https://www.desy.de/~twhite/crystfel/manual-partialator.html

Source code in lute/io/models/sfx_merge.py

class ManipulateHKLParameters(ThirdPartyParameters):
    """Parameters for CrystFEL's `get_hkl` for manipulating lists of reflections.

    This Task is predominantly used internally to convert `hkl` to `mtz` files.
    Note that performing multiple manipulations is undefined behaviour. Run
    the Task with multiple configurations in explicit separate steps. For more
    information on usage, please refer to the CrystFEL documentation, here:
    https://www.desy.de/~twhite/crystfel/manual-partialator.html
    """

    class Config(ThirdPartyParameters.Config):
        long_flags_use_eq: bool = True
        """Whether long command-line arguments are passed like `--long=arg`."""

        set_result: bool = True
        """Whether the Executor should mark a specified parameter as a result."""

    executable: str = Field(
        "/sdf/group/lcls/ds/tools/crystfel/0.10.2/bin/get_hkl",
        description="CrystFEL's reflection manipulation binary.",
        flag_type="",
    )
    in_file: str = Field(
        "",
        description="Path to input HKL file.",
        flag_type="-",
        rename_param="i",
    )
    out_file: str = Field(
        "",
        description="Path to output file.",
        flag_type="-",
        rename_param="o",
        is_result=True,
    )
    cell_file: str = Field(
        "",
        description="Path to a file containing unit cell information (PDB or CrystFEL format).",
        flag_type="-",
        rename_param="p",
    )
    output_format: str = Field(
        "mtz",
        description="Output format. One of mtz, mtz-bij, or xds. Otherwise CrystFEL format.",
        flag_type="--",
        rename_param="output-format",
    )
    expand: Optional[str] = Field(
        description="Reflections will be expanded to fill asymmetric unit of specified point group.",
        flag_type="--",
    )
    # Reducing reflections to higher symmetry
    twin: Optional[str] = Field(
        description="Reflections equivalent to specified point group will have intensities summed.",
        flag_type="--",
    )
    no_need_all_parts: Optional[bool] = Field(
        description="Use with --twin to allow reflections missing a 'twin mate' to be written out.",
        flag_type="--",
        rename_param="no-need-all-parts",
    )
    # Noise - Add to data
    noise: Optional[bool] = Field(
        description="Generate 10% uniform noise.", flag_type="--"
    )
    poisson: Optional[bool] = Field(
        description="Generate Poisson noise. Intensities assumed to be A.U.",
        flag_type="--",
    )
    adu_per_photon: Optional[int] = Field(
        description="Use with --poisson to convert A.U. to photons.",
        flag_type="--",
        rename_param="adu-per-photon",
    )
    # Remove duplicate reflections
    trim_centrics: Optional[bool] = Field(
        description="Duplicated reflections (according to symmetry) are removed.",
        flag_type="--",
    )
    # Restrict to template file
    template: Optional[str] = Field(
        description="Only reflections which also appear in specified file are written out.",
        flag_type="--",
    )
    # Multiplicity
    multiplicity: Optional[bool] = Field(
        description="Reflections are multiplied by their symmetric multiplicites.",
        flag_type="--",
    )
    # Resolution cutoffs
    cutoff_angstroms: Optional[Union[str, int, float]] = Field(
        description=(
            "Either n, or n1,n2,n3. For n, reflections < n are removed. "
            "For n1,n2,n3 anisotropic trunction performed at separate resolution "
            "limits for a*, b*, c*."
        ),
        flag_type="--",
        rename_param="cutoff-angstroms",
    )
    lowres: Optional[float] = Field(
        description="Remove reflections with d > n", flag_type="--"
    )
    highres: Optional[float] = Field(
        description="Synonym for first form of --cutoff-angstroms"
    )
    reindex: Optional[str] = Field(
        description="Reindex according to specified operator. E.g. k,h,-l.",
        flag_type="--",
    )
    # Override input symmetry
    symmetry: Optional[str] = Field(
        description="Point group symmetry to use to override. Almost always OMIT this option.",
        flag_type="--",
    )

    @validator("in_file", always=True)
    def validate_in_file(cls, in_file: str, values: Dict[str, Any]) -> str:
        if in_file == "":
            partialator_file: Optional[str] = read_latest_db_entry(
                f"{values['lute_config'].work_dir}", "MergePartialator", "out_file"
            )
            if partialator_file:
                return partialator_file
        return in_file

    @validator("out_file", always=True)
    def validate_out_file(cls, out_file: str, values: Dict[str, Any]) -> str:
        if out_file == "":
            partialator_file: Optional[str] = read_latest_db_entry(
                f"{values['lute_config'].work_dir}", "MergePartialator", "out_file"
            )
            if partialator_file:
                mtz_out: str = partialator_file.split(".")[0]
                mtz_out = f"{mtz_out}.mtz"
                return mtz_out
        return out_file

    @validator("cell_file", always=True)
    def validate_cell_file(cls, cell_file: str, values: Dict[str, Any]) -> str:
        if cell_file == "":
            idx_cell_file: Optional[str] = read_latest_db_entry(
                f"{values['lute_config'].work_dir}",
                "IndexCrystFEL",
                "cell_file",
                valid_only=False,
            )
            if idx_cell_file:
                return idx_cell_file
        return cell_file

Config

Bases: Config

Source code in lute/io/models/sfx_merge.py

class Config(ThirdPartyParameters.Config):
    long_flags_use_eq: bool = True
    """Whether long command-line arguments are passed like `--long=arg`."""

    set_result: bool = True
    """Whether the Executor should mark a specified parameter as a result."""

long_flags_use_eq: bool = True class-attribute instance-attribute

Whether long command-line arguments are passed like --long=arg.

set_result: bool = True class-attribute instance-attribute

Whether the Executor should mark a specified parameter as a result.

MergeCCTBXXFELParameters

Bases: ThirdPartyParameters

Parameters for merging with cctbx.xfel.

Source code in lute/io/models/sfx_merge.py

class MergeCCTBXXFELParameters(ThirdPartyParameters):
    """Parameters for merging with cctbx.xfel."""

    class Config(ThirdPartyParameters.Config):
        set_result: bool = False
        """Whether the Executor should mark a specified parameter as a result."""

    class PhilParameters(BaseModel):
        """Template parameters for CCTBX phil file."""

        class Config(BaseModel.Config):
            extra: str = "allow"

        # Generic input settings: input_
        input_path: str = Field(
            "",
            description="Input file(s).",
        )
        input_experiments_suffix: str = Field(
            "_integrated.expt", description="Suffix appened to experiments."
        )
        input_reflections_suffix: str = Field(
            "_integrated.refl", description="Suffix appened to experiments."
        )
        input_parallel_file_load_method: str = Field(
            "uniform",  # *uniform node_memory
            description="Parallel file loading method.",
        )

        # Filtering settings: filter_
        filter_algorithm: str = Field(
            "unit_cell",  # n_obs reindex resolution unit_cell report
            description="",
        )
        filter_unit_cell_algorithm: str = Field(
            "cluster", description=""  # range *value cluster
        )
        filter_unit_cell_cluster_covariance_file: str = Field(
            "",  # $MODULES/$COV?
            description="",
        )
        filter_unit_cell_cluster_covariance_component: int = Field(
            0,
            description="",
        )
        filter_unit_cell_cluster_covariance_mahalanobis: float = Field(
            5.0,
            description="",
        )
        filter_outlier_min_corr: float = Field(
            -1.0,
            description="",
        )

        # Selection settings: select_
        select_algorithm: str = Field(
            "significance_filter",
            description="",
        )
        select_significance_filter_sigma: float = Field(
            0.1,
            description="",
        )

        # Scaling settings: scaling_
        scaling_model: str = Field(
            "",  # $MODULES/$COV?
            description="",
        )
        scaling_resolution_scalar: float = Field(
            0.993420862158964,
            description="",
        )

        # Post-refinement: postrefinement_
        postrefinement_enable: bool = Field(
            True, description="Enable post-refinement processing?"
        )
        postrefinement_algorithm: str = Field("rs", description="")

        # Merging: merging_
        merging_d_min: int = Field(
            3,  # What's a good default?
            description="",
        )
        merging_merge_anomalous: bool = Field(False, description="")
        merging_set_average_unit_cell: bool = Field(True, description="")
        merging_error_model: str = Field(
            "ev11", description=""  # ha14 *ev11 mm24 errors_from_sample_residuals
        )

        # Statistics: statistics_
        statistics_n_bins: int = Field(20, description="")
        statistics_report_ML: bool = Field(True, description="")
        statistics_cciso_mtz_file: str = Field(
            "",  # $H5_SIM_PATH/ground_truth.mtz
            description="",
        )
        statistics_cciso_mtz_column_F: str = Field("F", description="")

        # Output settings: output_
        output_prefix: str = Field("", description="")
        output_output_dir: str = Field(
            "",
            description="",
        )
        output_tmp_dir: str = Field(
            "",
            description="",
        )
        output_do_timing: bool = Field(True, description="")
        output_log_level: int = Field(0, description="")
        output_save_experiments_and_reflections: bool = Field(True, description="")

        # Parallel processing settings: parallel_
        parallel_a2a: int = Field(1, description="")

    _set_phil_template_parameters = template_parameter_validator("phil_parameters")

    executable: str = Field(
        "/sdf/group/lcls/ds/tools/cctbx/conda_base/bin/mpirun",
        description="MPI executable.",
        flag_type="",
    )
    cctbx_executable: str = Field(
        "/sdf/group/lcls/ds/tools/cctbx/build/bin/cctbx.xfel.merge",
        description="CCTBX merge program.",
        flag_type="",
    )
    phil_file: str = Field(
        "",
        description="Location of the input settings ('phil') file.",
        flag_type="",
    )
    phil_parameters: Optional[PhilParameters] = Field(
        None,
        description="Optional template parameters to fill in a CCTBX phil file.",
        flag_type="",  # Does nothing since always None by time it's seen by Task
    )
    lute_template_cfg: TemplateConfig = Field(
        TemplateConfig(
            template_name="cctbx_merge.phil",
            output_path="",
        ),
        description="Template information for the cctbx_merge file.",
    )

    @validator("phil_file", always=True)
    def set_default_phil_path(cls, phil_file: str, values: Dict[str, Any]) -> str:
        if phil_file == "":
            return f"{values['lute_config'].work_dir}/cctbx_merge.phil"
        return phil_file

    @validator("lute_template_cfg", always=True)
    def set_phil_template_path(
        cls, lute_template_cfg: TemplateConfig, values: Dict[str, Any]
    ) -> TemplateConfig:
        if lute_template_cfg.output_path == "":
            lute_template_cfg.output_path = values["phil_file"]
        return lute_template_cfg

Config

Bases: Config

Source code in lute/io/models/sfx_merge.py

class Config(ThirdPartyParameters.Config):
    set_result: bool = False
    """Whether the Executor should mark a specified parameter as a result."""

set_result: bool = False class-attribute instance-attribute

Whether the Executor should mark a specified parameter as a result.

PhilParameters

Bases: BaseModel

Template parameters for CCTBX phil file.

Source code in lute/io/models/sfx_merge.py

class PhilParameters(BaseModel):
    """Template parameters for CCTBX phil file."""

    class Config(BaseModel.Config):
        extra: str = "allow"

    # Generic input settings: input_
    input_path: str = Field(
        "",
        description="Input file(s).",
    )
    input_experiments_suffix: str = Field(
        "_integrated.expt", description="Suffix appened to experiments."
    )
    input_reflections_suffix: str = Field(
        "_integrated.refl", description="Suffix appened to experiments."
    )
    input_parallel_file_load_method: str = Field(
        "uniform",  # *uniform node_memory
        description="Parallel file loading method.",
    )

    # Filtering settings: filter_
    filter_algorithm: str = Field(
        "unit_cell",  # n_obs reindex resolution unit_cell report
        description="",
    )
    filter_unit_cell_algorithm: str = Field(
        "cluster", description=""  # range *value cluster
    )
    filter_unit_cell_cluster_covariance_file: str = Field(
        "",  # $MODULES/$COV?
        description="",
    )
    filter_unit_cell_cluster_covariance_component: int = Field(
        0,
        description="",
    )
    filter_unit_cell_cluster_covariance_mahalanobis: float = Field(
        5.0,
        description="",
    )
    filter_outlier_min_corr: float = Field(
        -1.0,
        description="",
    )

    # Selection settings: select_
    select_algorithm: str = Field(
        "significance_filter",
        description="",
    )
    select_significance_filter_sigma: float = Field(
        0.1,
        description="",
    )

    # Scaling settings: scaling_
    scaling_model: str = Field(
        "",  # $MODULES/$COV?
        description="",
    )
    scaling_resolution_scalar: float = Field(
        0.993420862158964,
        description="",
    )

    # Post-refinement: postrefinement_
    postrefinement_enable: bool = Field(
        True, description="Enable post-refinement processing?"
    )
    postrefinement_algorithm: str = Field("rs", description="")

    # Merging: merging_
    merging_d_min: int = Field(
        3,  # What's a good default?
        description="",
    )
    merging_merge_anomalous: bool = Field(False, description="")
    merging_set_average_unit_cell: bool = Field(True, description="")
    merging_error_model: str = Field(
        "ev11", description=""  # ha14 *ev11 mm24 errors_from_sample_residuals
    )

    # Statistics: statistics_
    statistics_n_bins: int = Field(20, description="")
    statistics_report_ML: bool = Field(True, description="")
    statistics_cciso_mtz_file: str = Field(
        "",  # $H5_SIM_PATH/ground_truth.mtz
        description="",
    )
    statistics_cciso_mtz_column_F: str = Field("F", description="")

    # Output settings: output_
    output_prefix: str = Field("", description="")
    output_output_dir: str = Field(
        "",
        description="",
    )
    output_tmp_dir: str = Field(
        "",
        description="",
    )
    output_do_timing: bool = Field(True, description="")
    output_log_level: int = Field(0, description="")
    output_save_experiments_and_reflections: bool = Field(True, description="")

    # Parallel processing settings: parallel_
    parallel_a2a: int = Field(1, description="")

MergePartialatorParameters

Bases: ThirdPartyParameters

Parameters for CrystFEL's partialator.

There are many parameters, and many combinations. For more information on usage, please refer to the CrystFEL documentation, here: https://www.desy.de/~twhite/crystfel/manual-partialator.html

Source code in lute/io/models/sfx_merge.py

class MergePartialatorParameters(ThirdPartyParameters):
    """Parameters for CrystFEL's `partialator`.

    There are many parameters, and many combinations. For more information on
    usage, please refer to the CrystFEL documentation, here:
    https://www.desy.de/~twhite/crystfel/manual-partialator.html
    """

    class Config(ThirdPartyParameters.Config):
        long_flags_use_eq: bool = True
        """Whether long command-line arguments are passed like `--long=arg`."""

        set_result: bool = True
        """Whether the Executor should mark a specified parameter as a result."""

    executable: str = Field(
        "/sdf/group/lcls/ds/tools/crystfel/0.10.2/bin/partialator",
        description="CrystFEL's Partialator binary.",
        flag_type="",
    )
    in_file: Optional[str] = Field(
        "", description="Path to input stream.", flag_type="-", rename_param="i"
    )
    out_file: str = Field(
        "",
        description="Path to output file.",
        flag_type="-",
        rename_param="o",
        is_result=True,
    )
    symmetry: str = Field(description="Point group symmetry.", flag_type="--")
    niter: Optional[int] = Field(
        description="Number of cycles of scaling and post-refinement.",
        flag_type="-",
        rename_param="n",
    )
    no_scale: Optional[bool] = Field(
        description="Disable scaling.", flag_type="--", rename_param="no-scale"
    )
    no_Bscale: Optional[bool] = Field(
        description="Disable Debye-Waller part of scaling.",
        flag_type="--",
        rename_param="no-Bscale",
    )
    no_pr: Optional[bool] = Field(
        description="Disable orientation model.", flag_type="--", rename_param="no-pr"
    )
    no_deltacchalf: Optional[bool] = Field(
        description="Disable rejection based on deltaCC1/2.",
        flag_type="--",
        rename_param="no-deltacchalf",
    )
    model: str = Field(
        "unity",
        description="Partiality model. Options: xsphere, unity, offset, ggpm.",
        flag_type="--",
    )
    nthreads: int = Field(
        max(int(os.environ.get("SLURM_NPROCS", len(os.sched_getaffinity(0)))) - 1, 1),
        description="Number of parallel analyses.",
        flag_type="-",
        rename_param="j",
    )
    polarisation: Optional[str] = Field(
        description="Specification of incident polarisation. Refer to CrystFEL docs for more info.",
        flag_type="--",
    )
    no_polarisation: Optional[bool] = Field(
        description="Synonym for --polarisation=none",
        flag_type="--",
        rename_param="no-polarisation",
    )
    max_adu: Optional[float] = Field(
        description="Maximum intensity of reflection to include.",
        flag_type="--",
        rename_param="max-adu",
    )
    min_res: Optional[float] = Field(
        description="Only include crystals diffracting to a minimum resolution.",
        flag_type="--",
        rename_param="min-res",
    )
    min_measurements: int = Field(
        2,
        description="Include a reflection only if it appears a minimum number of times.",
        flag_type="--",
        rename_param="min-measurements",
    )
    push_res: Optional[float] = Field(
        description="Merge reflections up to higher than the apparent resolution limit.",
        flag_type="--",
        rename_param="push-res",
    )
    start_after: int = Field(
        0,
        description="Ignore the first n crystals.",
        flag_type="--",
        rename_param="start-after",
    )
    stop_after: int = Field(
        0,
        description="Stop after processing n crystals. 0 means process all.",
        flag_type="--",
        rename_param="stop-after",
    )
    no_free: Optional[bool] = Field(
        description="Disable cross-validation. Testing ONLY.",
        flag_type="--",
        rename_param="no-free",
    )
    custom_split: Optional[str] = Field(
        description="Read a set of filenames, event and dataset IDs from a filename.",
        flag_type="--",
        rename_param="custom-split",
    )
    max_rel_B: float = Field(
        100,
        description="Reject crystals if |relB| > n sq Angstroms.",
        flag_type="--",
        rename_param="max-rel-B",
    )
    output_every_cycle: bool = Field(
        False,
        description="Write per-crystal params after every refinement cycle.",
        flag_type="--",
        rename_param="output-every-cycle",
    )
    no_logs: bool = Field(
        False,
        description="Do not write logs needed for plots, maps and graphs.",
        flag_type="--",
        rename_param="no-logs",
    )
    set_symmetry: Optional[str] = Field(
        description="Set the apparent symmetry of the crystals to a point group.",
        flag_type="-",
        rename_param="w",
    )
    operator: Optional[str] = Field(
        description="Specify an ambiguity operator. E.g. k,h,-l.", flag_type="--"
    )
    force_bandwidth: Optional[float] = Field(
        description="Set X-ray bandwidth. As percent, e.g. 0.0013 (0.13%).",
        flag_type="--",
        rename_param="force-bandwidth",
    )
    force_radius: Optional[float] = Field(
        description="Set the initial profile radius (nm-1).",
        flag_type="--",
        rename_param="force-radius",
    )
    force_lambda: Optional[float] = Field(
        description="Set the wavelength. In Angstroms.",
        flag_type="--",
        rename_param="force-lambda",
    )
    harvest_file: Optional[str] = Field(
        description="Write parameters to file in JSON format.",
        flag_type="--",
        rename_param="harvest-file",
    )

    @validator("in_file", always=True)
    def validate_in_file(cls, in_file: str, values: Dict[str, Any]) -> str:
        if in_file == "":
            stream_file: Optional[str] = read_latest_db_entry(
                f"{values['lute_config'].work_dir}",
                "ConcatenateStreamFiles",
                "out_file",
            )
            if stream_file:
                return stream_file
        return in_file

    @validator("out_file", always=True)
    def validate_out_file(cls, out_file: str, values: Dict[str, Any]) -> str:
        if out_file == "":
            in_file: str = values["in_file"]
            if in_file:
                tag: str = in_file.split(".")[0]
                return f"{tag}.hkl"
            else:
                return "partialator.hkl"
        return out_file

Config

Bases: Config

Source code in lute/io/models/sfx_merge.py

class Config(ThirdPartyParameters.Config):
    long_flags_use_eq: bool = True
    """Whether long command-line arguments are passed like `--long=arg`."""

    set_result: bool = True
    """Whether the Executor should mark a specified parameter as a result."""

long_flags_use_eq: bool = True class-attribute instance-attribute

Whether long command-line arguments are passed like --long=arg.

set_result: bool = True class-attribute instance-attribute

Whether the Executor should mark a specified parameter as a result.