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
keep_atoms_in_destination	Iterable[str] | None	Destination atom symbols to retain before merging. All destination atoms not listed, and every parameter row that references them, are removed. Retained atom indices and dependent rows are remapped.	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(...)