Fort76 Analyzer Analysis

fort.76 (restraint monitor) analysis utilities.

This module provides helpers for extracting and organizing restraint-related quantities written by ReaxFF into fort.76 files via Fort76Handler.

Typical use cases include:

extracting target and actual values for specific restraints
selecting subsets of restraint columns with alias support
preparing clean tables for plotting or downstream analysis

`get_fort76_data(handler, columns, dropna_rows=False, copy=True)`

Extract user-requested columns from a fort.76 file.

Works on

Fort76Handler — fort.76

Parameters:

Name	Type	Description	Default
`handler`	`Fort76Handler`	Parsed `fort.76` handler.	required
`columns`	`sequence of str`	Column names to extract. Aliases are supported, including restraint specifications such as `"restraint 1 target"` or `"r2_actual"`.	required
`dropna_rows`	`bool`	If True, drop rows where all selected non-`iter` columns are NaN.	`False`
`copy`	`bool`	If True, return a copy of the DataFrame.	`True`

Returns:

Type	Description
`DataFrame`	Table containing only the requested columns, in the order specified.

Examples:

>>> from reaxkit.io.handlers.fort76_handler import Fort76Handler
>>> from reaxkit.analysis.per_file.fort76_analyzer import get_fort76_data
>>> h = Fort76Handler("fort.76")
>>> df = get_fort76_data(
...     h,
...     ["iter", "restraint 1 target value", "restraint 1 actual value"]
... )

`get_fort76_restraint_pairs(handler, restraint_index, include_iter=True)`

Extract target and actual values for a single restraint.

Works on

Fort76Handler — fort.76

Parameters:

Name	Type	Description	Default
`handler`	`Fort76Handler`	Parsed `fort.76` handler.	required
`restraint_index`	`int`	Index of the restraint (1-based, as in the ReaxFF input).	required
`include_iter`	`bool`	If True, include the `iter` column.	`True`

Returns:

Type	Description
`DataFrame`	Table with columns `["iter", "rN_target", "rN_actual"]` if `include_iter=True`, otherwise `["rN_target", "rN_actual"]`.

Examples:

>>> from reaxkit.io.handlers.fort76_handler import Fort76Handler
>>> from reaxkit.analysis.per_file.fort76_analyzer import get_fort76_restraint_pairs
>>> h = Fort76Handler("fort.76")
>>> df = get_fort76_restraint_pairs(h, restraint_index=1)