pleiades.sammy.io.inp_manager module

Module for managing SAMMY input (.inp) files.

This module provides the InpManager class to generate and write SAMMY input files based on FitOptions configurations. It supports different modes (ENDF, fitting, custom) through the refactored FitOptions class and its factory methods.

class pleiades.sammy.io.inp_manager.InpDatasetMetadata(*, element: str | None = None, mass_number: int | None = None, atomic_mass_amu: float | None = None, min_energy_eV: float | None = None, max_energy_eV: float | None = None, temperature_K: float | None = None, density_g_cm3: float | None = None, thickness_mm: float | None = None, vary_normalization: bool | None = None, vary_background: bool | None = None, vary_tzero: bool | None = None, vary_thickness: bool | None = None)

Bases: BaseModel

Optional typed dataset metadata used to seed INP generation.

These values are dataset-level hints and should only be used when the corresponding value is not already provided in FitConfig.

element: str | None

mass_number: int | None

atomic_mass_amu: float | None

min_energy_eV: float | None

max_energy_eV: float | None

temperature_K: float | None

density_g_cm3: float | None

thickness_mm: float | None

vary_normalization: bool | None

vary_background: bool | None

vary_tzero: bool | None

vary_thickness: bool | None

model_config = {}

Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].

class pleiades.sammy.io.inp_manager.InpManager(options: FitOptions = None, title: str = None, isotope_info: Dict | None = None, physical_constants: Dict | None = None, reaction_type: str = None, fit_config: FitConfig = None)

Bases: object

Manages creation and writing of SAMMY input (.inp) files.

This class takes a FitOptions object and generates a SAMMY input file with the appropriate commands based on the selected options.

options

Configuration options for SAMMY

Type:

FitOptions

title

Title line for the inp file

Type:

str, optional

isotope_info

Dictionary with isotope information

Type:

Dict, optional

physical_constants

Dictionary with physical constants

Type:

Dict, optional

reaction_type

Reaction type (transmission, capture, etc.)

Type:

str, optional

__init__(options: FitOptions = None, title: str = None, isotope_info: Dict | None = None, physical_constants: Dict | None = None, reaction_type: str = None, fit_config: FitConfig = None)

Initialize with optional FitOptions and section information.

Parameters:

• options – FitOptions instance containing SAMMY configuration

• title – Title/description for the inp file

• isotope_info – Isotope information (name, mass, energy range)

• physical_constants – Physical constants (temperature, flight path, etc.)

• reaction_type – Reaction type (transmission, capture, etc.)

set_options(options: FitOptions) → None

Set FitOptions after initialization.

Parameters:

options – FitOptions instance to use

generate_commands() → List[str]

Generate SAMMY input commands from options.

Returns:

List of SAMMY alphanumeric commands

Return type:

List[str]

generate_title_section() → str

Generate the title section of the inp file.

Returns:

Title line (defaults to “SAMMY analysis” if not provided)

Return type:

str

generate_isotope_section() → str

Generate the isotope information section of the inp file using Card Set 2 format.

Returns:

Properly formatted Card Set 2 element information line

Return type:

str

generate_physical_constants_section(dataset_metadata: InpDatasetMetadata | None = None) → str

Generate Card Set 5 physical constants from FitConfig.

Parameters:

dataset_metadata – Optional typed metadata used only as a fallback source for temperature when FitConfig does not define one.

Returns:

Physical constants line

Return type:

str

generate_card_7_section(dataset_metadata: InpDatasetMetadata | None = None) → str

Generate Card Set 7 (CRFN, THICK) from FitConfig.

Parameters:

dataset_metadata – Optional typed metadata used to derive THICK when broadening.thick is not already defined in FitConfig.

Returns:

Card Set 7 line or empty string if unavailable

Return type:

str

generate_reaction_type_section() → str

Generate the reaction type section of the inp file.

Returns:

Reaction type (defaults to “transmission” if not provided)

Return type:

str

generate_card_set_2_element_info(dataset_metadata: InpDatasetMetadata | None = None) → str

Generate Card Set 2 (element information) according to SAMMY documentation.

This generates the second line with element name, atomic weight, and energy range according to SAMMY Card Set 2 specification.

Parameters:

dataset_metadata – Optional typed metadata used to override selected Card 2 values after reading defaults from FitConfig.

Returns:

Properly formatted Card Set 2 element information line

Return type:

str

generate_broadening_parameters_section(dataset_metadata: InpDatasetMetadata | None = None) → str

Generate broadening parameters section from FitConfig.

Parameters:

dataset_metadata – Optional typed metadata used to fill temperature and derive THICK when these are not defined in FitConfig.

Returns:

Broadening parameters section with required blank line before it

Return type:

str

generate_misc_parameters_section(flight_path_m: float = 25.0, dataset_metadata: InpDatasetMetadata | None = None) → str

Generate miscellaneous parameters (TZERO) section.

Parameters:

• flight_path_m – Flight path length in meters (default 25.0 for VENUS)

• dataset_metadata – Optional metadata; if vary_tzero is False, uses identity values (t0=0, L0=1) with flags set to NO.

Returns:

Miscellaneous parameters section

Return type:

str

generate_normalization_parameters_section(dataset_metadata: InpDatasetMetadata | None = None) → str

Generate normalization parameters section.

Parameters:

dataset_metadata – Optional metadata; if vary_normalization is False, fixes normalization at 1.0. If vary_background is False, sets all backgrounds to 0.0 with NO flags.

Returns:

Normalization parameters section with required blank line before it

Return type:

str

generate_resolution_function_section(resolution_file: str = 'venus_resolution.dat') → str

Generate user-defined resolution function section.

Parameters:

resolution_file – Name of resolution function file, or None to disable

Returns:

Resolution function section or empty string if disabled

Return type:

str

generate_multi_isotope_inp_content(dataset_metadata: InpDatasetMetadata | None = None, resolution_file_path: Path = None) → str

Generate complete multi-isotope INP content with parameter sections.

Parameters:

• dataset_metadata – Optional typed metadata with dataset-level hints

• resolution_file_path – Optional absolute path to resolution function file

Returns:

Complete multi-isotope INP file content

Return type:

str

generate_inp_content() → str

Generate full content for SAMMY input file.

Returns:

Complete content for SAMMY input file

Return type:

str

write_inp_file(file_path: Path) → Path

Write a SAMMY input file to disk.

Parameters:

file_path – Path where the input file should be written

Returns:

Path to the created file

Return type:

Path

Raises:

IOError – If file cannot be written

read_inp_file(file_path: Path, fit_config: FitConfig = None) → FitConfig

Read a SAMMY input file and populate a FitConfig instance.

Parameters:

• file_path – Path to the input file

• fit_config – Optional FitConfig to populate

Returns:

Populated FitConfig instance

Return type:

FitConfig

classmethod from_fit_config(fit_config: FitConfig, isotope_info: Dict | None = None, physical_constants: Dict | None = None, reaction_type: str | None = None, options: FitOptions | None = None, title: str | None = None) → InpManager

Create an InpManager instance backed by a FitConfig.

Parameters:

• fit_config – FitConfig object to read defaults from

• isotope_info – Optional dict to override Card Set 2 element info

• physical_constants – Optional dict to override Card Set 5 constants

• reaction_type – Optional reaction type override

• options – Optional FitOptions override

• title – Optional title override

classmethod parse_inp_file(file_path: Path, fit_config: FitConfig = None) → FitConfig

Parse an input file into a FitConfig instance.

Parameters:

• file_path – Path to the input file

• fit_config – Optional FitConfig to populate

Returns:

Populated FitConfig

Return type:

FitConfig

classmethod create_endf_inp(output_path: Path, title: str = None) → Path

Create input file for ENDF mode.

Parameters:

• output_path – Path to write the input file

• title – Optional title for the inp file

Returns:

Path to the created file

Return type:

Path

classmethod create_fitting_inp(output_path: Path, title: str = None) → Path

Create input file for fitting mode.

Parameters:

• output_path – Path to write the input file

• title – Optional title for the inp file

Returns:

Path to the created file

Return type:

Path

classmethod create_multi_isotope_inp(output_path: Path, fit_config: FitConfig, title: str = None, dataset_metadata: InpDatasetMetadata | None = None, resolution_file_path: Path = None, fit_options: FitOptions | None = None) → Path

Create input file for multi-isotope JSON mode fitting.

This method generates a complete INP file for multi-isotope fitting that includes both static alphanumeric commands and calculated parameter sections.

Parameters:

• output_path – Path to write the input file

• fit_config – Typed fit configuration used as the source of INP values

• title – Optional title for the inp file

• dataset_metadata – Optional dataset metadata for material/energy overrides

• resolution_file_path – Optional absolute path to resolution function file

• fit_options – Optional FitOptions to override the default multi-isotope config. When None, uses FitOptions.from_multi_isotope_config(). Pass a custom instance to change SAMMY behaviour (e.g. forward-model mode with DO NOT SOLVE BAYES EQUATIONS).

Returns:

Path to the created file

Return type:

Path