BuildInput

Represent a complete simulation build specification with composition and parametrization.

Attributes

attributesimulation_typeLiteral['mixedbox', 'bilayer', 'lnp']

attributeparametrizationLiteral['cgenff', 'smirnoff']

= Field('cgenff', description='Parametrization to use.')

attributeparametrization_configParametrizationConfig | None

= Field(None, description='Parametrization-specific configuration. If None, uses defaults.')

attributeengineLiteral['gromacs']

= Field('gromacs', description='MD engine.')

attributehash

Return a SHA-1 hash of the full JSON representation.

attributemetadatadict[str, Any]

Generate metadata dict with species composition.

Extracts species counts, fractions, and system-specific parameters into a flattened structure suitable for analysis metadata storage.

functo_data_row(self) → dict[str, Any]

Convert the BuildInput instance to a flat dictionary suitable for CSV output.

paramself

Returns

dict[str, typing.Any]

funcfrom_data_row(cls, row) → BuildInput

Reconstruct a BuildInput from a data row dictionary.

paramcls

paramrowdict[str, Any]

Dictionary containing an input_data key with a JSON string or dictionary of BuildInput fields.

Returns

Deserialized instance.

funccast_system_based_on_type(cls, data) → dict[str, Any]

paramcls

paramdatadict[str, Any]

Returns

dict[str, typing.Any]

funcvalidate_system(self) → BuildInput

paramself

Returns

funcset_default_parametrization_config(self) → BuildInput

Set default config based on parametrization type if not provided.

paramself

Returns