Params Analyzer Analysis

params (tunable-parameter list) analysis utilities.

This module provides helpers for working with ReaxFF params files via ParamsHandler, and optionally interpreting each params entry as a pointer into the corresponding ffield section via FFieldHandler.

Typical use cases include:

• loading params tables with optional duplicate removal and sorting
• translating (ff_section, ff_section_line, ff_parameter) into an ffield parameter name/value
• attaching human-readable interaction labels (e.g., C-H, C-C-C) when available

get_params_data(handler, *, sort_by=None, ascending=True, drop_duplicate=True)

Retrieve params entries as a DataFrame with optional sorting and de-duplication.

Works on

ParamsHandler — params / params.in

Parameters:

Name	Type	Description	Default
handler	ParamsHandler	Parsed params handler.	required
sort_by	str	Column name to sort by (e.g. ff_section, min_value, max_value). If None, rows are returned in file order.	None
ascending	bool	Sort order when sort_by is specified.	True
drop_duplicate	bool	If True, drop duplicate rows by (ff_section, ff_section_line, ff_parameter), keeping the first occurrence.	True

Returns:

Type	Description
DataFrame	Params table with columns such as: ff_section, ff_section_line, ff_parameter, search_interval, min_value, max_value, inline_comment.

Examples:

>>> from reaxkit.io.handlers.params_handler import ParamsHandler
>>> from reaxkit.analysis.per_file.params_analyzer import get_params_data
>>> h = ParamsHandler("params")
>>> df = get_params_data(h, drop_duplicate=True)

interpret_params(params_handler, ffield_handler, *, add_term=True, sep='-')

Interpret each params row as a pointer into the corresponding ffield section.

Each params entry points to an ffield value using:

• ff_section: section number (1..7 → general, atom, bond, off-diagonal, angle, torsion, hbond)
• ff_section_line: 1-based row number within that ffield section
• ff_parameter: 1-based index of the tunable parameter within that row

Works on

ParamsHandler + FFieldHandler — params + ffield

Parameters:

Name	Type	Description	Default
params_handler	ParamsHandler	Parsed params handler.	required
ffield_handler	FFieldHandler	Parsed ffield handler.	required
add_term	bool	If True, include a human-readable interaction label (term) for multi-body sections when available (e.g. C-H, C-C-C).	True
sep	str	Separator used for building term labels.	"-"

Returns:

Type	Description
DataFrame	Interpreted params table including the original params fields plus: - ffield_section_key and ffield_section_name - ffield_row_index (0-based row index) - ffield_param_name (parameter column name in ffield) - ffield_value (current value from ffield) - term (optional interaction label)

Examples:

>>> from reaxkit.io.handlers.params_handler import ParamsHandler
>>> from reaxkit.io.handlers.ffield_handler import FFieldHandler
>>> from reaxkit.analysis.per_file.params_analyzer import interpret_params
>>> p = ParamsHandler("params")
>>> f = FFieldHandler("ffield")
>>> df = interpret_params(p, f, add_term=True)