batter.config.run.FESimArgs

class batter.config.run.FESimArgs(*, dec_int: str = 'mbar', remd: RemdArgs = <factory>, rocklin_correction: Literal['yes', 'no']='no', lambdas: List[float] = <factory>, component_lambdas: Dict[str, ~typing.List[float]]=<factory>, blocks: int = 0, lig_buffer: float = 15.0, lig_distance_force: float = 5.0, lig_angle_force: float = 250.0, lig_dihcf_force: float = 0.0, rec_com_force: float = 10.0, lig_com_force: float = 10.0, buffer_x: float = 20.0, buffer_y: float = 20.0, buffer_z: float = 20.0, eq_steps: Annotated[int, ~annotated_types.Ge(ge=0)] = 1000000, n_steps: Dict[str, int]=<factory>, ntpr: int = 100, ntwr: int = 2500, ntwe: int = 0, ntwx: int = 25000, cut: float = 9.0, gamma_ln: float = 1.0, dt: float = 0.004, hmr: Literal['yes', 'no']='no', enable_mcwat: Literal['yes', 'no']='yes', temperature: float = 298.15, barostat: int = 2, unbound_threshold: Annotated[float, ~annotated_types.Ge(ge=0)] = 8.0, analysis_start_step: Annotated[int, ~annotated_types.Ge(ge=0)] = 0, n_bootstraps: Annotated[int, ~annotated_types.Ge(ge=0)] = 0)

Free-energy simulation knobs loaded from the fe_sim section.

The fields feed directly into batter.config.simulation.SimulationConfig overrides. fe_type is resolved internally from protocol rather than being set by users.

Create a new model by parsing and validating input data from keyword arguments.

Raises [ValidationError][pydantic_core.ValidationError] if the input data cannot be validated to form a valid model.

self is explicitly positional-only to allow self as a field name.

__init__(**data: Any) → None

Create a new model by parsing and validating input data from keyword arguments.

Raises [ValidationError][pydantic_core.ValidationError] if the input data cannot be validated to form a valid model.

self is explicitly positional-only to allow self as a field name.

Methods

__init__(**data)	Create a new model by parsing and validating input data from keyword arguments.
construct([_fields_set])
copy(*[, include, exclude, update, deep])	Returns a copy of the model.
dict(*[, include, exclude, by_alias, ...])
from_orm(obj)
json(*[, include, exclude, by_alias, ...])
model_construct([_fields_set])	Creates a new instance of the Model class with validated data.
model_copy(*[, update, deep])	!!! abstract "Usage Documentation"
model_dump(*[, mode, include, exclude, ...])	!!! abstract "Usage Documentation"
model_dump_json(*[, indent, ensure_ascii, ...])	!!! abstract "Usage Documentation"
model_json_schema(by_alias, ref_template, ...)	Generates a JSON schema for a model class.
model_parametrized_name(params)	Compute the class name for parametrizations of generic classes.
model_post_init(context, /)	Override this method to perform additional initialization after __init__ and model_construct.
model_rebuild(*[, force, raise_errors, ...])	Try to rebuild the pydantic-core schema for the model.
model_validate(obj, *[, strict, extra, ...])	Validate a pydantic model instance.
model_validate_json(json_data, *[, strict, ...])	!!! abstract "Usage Documentation"
model_validate_strings(obj, *[, strict, ...])	Validate the given object with string data against the Pydantic model.
parse_file(path, *[, content_type, ...])
parse_obj(obj)
parse_raw(b, *[, content_type, encoding, ...])
schema([by_alias, ref_template])
schema_json(*[, by_alias, ref_template])
update_forward_refs(**localns)
validate(value)

Attributes

model_computed_fields
model_config	Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].
model_extra	Get extra fields set during validation.
model_fields
model_fields_set	Returns the set of fields that have been explicitly set on this model instance.
dec_int
remd
rocklin_correction
lambdas
component_lambdas
blocks
lig_buffer
lig_distance_force
lig_angle_force
lig_dihcf_force
rec_com_force
lig_com_force
buffer_x
buffer_y
buffer_z
eq_steps
n_steps
ntpr
ntwr
ntwe
ntwx
cut
gamma_ln
dt
hmr
enable_mcwat
temperature
barostat
unbound_threshold
analysis_start_step
n_bootstraps