Geo Generator Engine Utility

GEO/XTLGRF file generation utilities.

This module contains GEO-specific text/file generation helpers and re-exports general structure I/O and transform helpers from the split geometry modules.

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.

Function: `xtob`

Xtob.

Parameters:

Name	Type	Description	Default
`xyz_file`	`str \| Path`	Input parameter.	required
`geo_file`	`str \| Path`	Input parameter.	`'geo'`
`box_lengths`	`Iterable[float]`	Input parameter.	`(1.0, 1.0, 1.0)`
`box_angles`	`Iterable[float]`	Input parameter.	`(90.0, 90.0, 90.0)`
`sort_by`	`Optional[SortKey]`	Input parameter.	`None`
`ascending`	`bool`	Input parameter.	`True`

Returns:

Type	Description
`Path`	Return value.

Examples:

# Example
xtob(...)

Function: `sort_geo`

Sort geo.

Parameters:

Name	Type	Description	Default
`input_geo`	`str \| Path`	Keyword-only parameter.	required
`output_geo`	`str \| Path`	Keyword-only parameter.	required
`sort_by`	`GeoSortKey`	Keyword-only parameter.	required
`descending`	`bool`	Keyword-only parameter.	`False`

Returns:

Type	Description
`Path`	Return value.

Examples:

# Example
sort_geo(...)

Function: `add_restraints_to_geo`

Add restraints to geo.

Parameters:

Name	Type	Description	Default
`geo_file`	`str \| Path`	Input parameter.	required
`out_file`	`str \| Path \| None`	Keyword-only parameter.	`None`
`kinds`	`Sequence[str]`	Keyword-only parameter.	required
`params`	`Optional[Dict[str, str]]`	Keyword-only parameter.	`None`

Returns:

Type	Description
`Path`	Return value.

Examples:

# Example
add_restraints_to_geo(...)

Function: `add_molcharge_to_geo`

Add molcharge to geo.

Parameters:

Name	Type	Description	Default
`geo_file`	`str \| Path`	Input parameter.	required
`out_file`	`str \| Path \| None`	Keyword-only parameter.	`None`
`each_atom_ranges`	`Optional[Sequence[tuple[int, int, float]]]`	Keyword-only parameter.	`None`
`each_atom_types`	`Optional[Sequence[tuple[str, float]]]`	Keyword-only parameter.	`None`
`together_charge`	`float \| None`	Keyword-only parameter.	`None`

Returns:

Type	Description
`Path`	Return value.

Examples:

# Example
add_molcharge_to_geo(...)

Geo Generator Engine Utility

Function: xtob

Function: sort_geo

Function: add_restraints_to_geo

Function: add_molcharge_to_geo

Function: `xtob`

Function: `sort_geo`

Function: `add_restraints_to_geo`

Function: `add_molcharge_to_geo`