Ffield Generator Engine Utility

ReaxFF ffield merge utilities.

This module merges atom-type parameter blocks from a source ffield into a destination ffield and writes a merged output file.

Usage context

• Template generation: Produce canonical text payloads for ReaxFF artifacts.
• File writing: Persist generated outputs to disk with stable formatting.
• Workflow integration: Support higher-level ReaxKit workflow commands.

Class: FFieldMergeSummary

Represent FFieldMergeSummary.

Public class used by ReaxFF generator components.

Fields

output_path : Path Dataclass field. atom_types_merged : tuple[str, ...] Dataclass field. fields : tuple[str, ...] Dataclass field. appended : dict[str, int] Dataclass field. updated : dict[str, int] Dataclass field. skipped_existing : dict[str, int] Dataclass field. skipped_incompatible : dict[str, int] Dataclass field. source_labels : dict[str, list[str]] Dataclass field. source_blocks : dict[str, list[str]] Dataclass field. destination_labels : dict[str, list[str]] Dataclass field. destination_blocks : dict[str, list[str]] Dataclass field. skipped_existing_labels : dict[str, list[str]] Dataclass field. skipped_existing_blocks : dict[str, list[str]] Dataclass field. template_labels : dict[str, list[str]] Dataclass field. template_blocks : dict[str, list[str]] Dataclass field. template_generated : dict[str, int] Dataclass field. template_choices : dict[str, str] Dataclass field. template_similarity_details : dict[str, dict[str, object]] Dataclass field.

Class: FFieldAddElementSummary

Represent FFieldAddElementSummary.

Public class used by ReaxFF generator components.

Fields

output_path : Path Dataclass field. element : str Dataclass field. template_atom : str Dataclass field. similarity_mode : str Dataclass field. fields : tuple[str, ...] Dataclass field. appended : dict[str, int] Dataclass field. updated : dict[str, int] Dataclass field. skipped_existing : dict[str, int] Dataclass field. skipped_incompatible : dict[str, int] Dataclass field. template_labels : dict[str, list[str]] Dataclass field. template_blocks : dict[str, list[str]] Dataclass field. destination_labels : dict[str, list[str]] Dataclass field. destination_blocks : dict[str, list[str]] Dataclass field. similarity_details : dict[str, object] Dataclass field.

Class: FFieldAddTermSummary

Represent FFieldAddTermSummary.

Public class used by ReaxFF generator components.

Fields

output_path : Path Dataclass field. field : str Dataclass field. term : str Dataclass field. template_term : str | None Dataclass field. template_atoms : dict[str, str] Dataclass field. similarity_mode : str Dataclass field. appended : int Dataclass field. updated : int Dataclass field. skipped_existing : int Dataclass field. similarity_details : dict[str, object] Dataclass field.

Function: merge_ffields

Merge ffields.

Parameters:

Name	Type	Description	Default
source	str | Path	Input parameter.	required
destination	str | Path	Input parameter.	required
output	str | Path	Input parameter.	required
atom_types	Iterable[str]	Input parameter.	required
fields	Iterable[str] | None	Keyword-only parameter.	None
replace_existing	bool	Keyword-only parameter.	False
allow_torsion_wildcard	bool	Keyword-only parameter.	True
fill_missing_with_template	bool	Keyword-only parameter.	False
template_similarity_mode	str	Keyword-only parameter.	'group'
template_closest_atom	str | None	Keyword-only parameter.	None
template_radius_metrics	Iterable[str] | None	Keyword-only parameter.	None

Returns:

Type	Description
FFieldMergeSummary	Return value.

Examples:

# Example
merge_ffields(...)

Function: add_element_to_ffield

Add element to ffield.

Parameters:

Name	Type	Description	Default
destination	str | Path	Input parameter.	required
output	str | Path	Input parameter.	required
element	str	Input parameter.	required
fields	Iterable[str] | None	Keyword-only parameter.	None
similarity_mode	str	Keyword-only parameter.	'group'
closest_atom	str | None	Keyword-only parameter.	None
radius_metrics	Iterable[str] | None	Keyword-only parameter.	None
replace_existing	bool	Keyword-only parameter.	False
allow_torsion_wildcard	bool	Keyword-only parameter.	True

Returns:

Type	Description
FFieldAddElementSummary	Return value.

Examples:

# Example
add_element_to_ffield(...)

Function: add_term_to_ffield

Add term to ffield.

Parameters:

Name	Type	Description	Default
destination	str | Path	Input parameter.	required
output	str | Path	Input parameter.	required
field	str	Keyword-only parameter.	required
term	str	Keyword-only parameter.	required
closest_term	str | None	Keyword-only parameter.	None
template_atom_map	Mapping[str, str] | None	Keyword-only parameter.	None
similarity_mode	str	Keyword-only parameter.	'group'
radius_metrics	Iterable[str] | None	Keyword-only parameter.	None
same_general_order	bool	Keyword-only parameter.	False
replace_existing	bool	Keyword-only parameter.	False

Returns:

Type	Description
FFieldAddTermSummary	Return value.

Examples:

# Example
add_term_to_ffield(...)