Eregime Analyzer Analysis

Eregime (eregime.in) analysis utilities.

This module provides helpers for extracting and plotting electric-field regime data from a parsed eregime.in file via EregimeHandler.

Typical use cases include:

• selecting a column (with alias support) such as field magnitude or direction
• converting the x-axis from iteration to frame index or physical time
• exporting a clean two-column table for plotting

get_eregime_data(handler, y, xaxis='iter', control_file='control')

Extract a two-column table of a selected eregime.in quantity versus an x-axis.

Works on

EregimeHandler — eregime.in

Parameters:

Name	Type	Description	Default
handler	EregimeHandler	Parsed eregime.in handler.	required
y	str	Name of the y-column to extract. Aliases are supported (e.g., E, Ef, Magnitude(V/A) → field; direction/dir → field direction). For multi-zone files, you may request enumerated keys like field2 or field_dir3.	required
xaxis	('iter', 'frame', 'time')	X-axis to use: - iter: raw iteration index from the file - frame: 0..N-1 - time: converts iteration → time using control_file and auto-scales fs/ps/ns	"iter"
control_file	str	Path to the ReaxFF control file used for xaxis="time" conversion.	"control"

Returns:

Type	Description
DataFrame	Two-column table with columns: [x_label, y] where x_label is one of iter, Frame, or Time (fs/ps/ns).

Examples:

>>> from reaxkit.io.handlers.eregime_handler import EregimeHandler
>>> from reaxkit.analysis.per_file.eregime_analyzer import get_eregime_data
>>> h = EregimeHandler("eregime.in")
>>> df = get_eregime_data(h, y="E", xaxis="time", control_file="control")