Fort78 Analyzer Analysis

fort.78 (external field schedule) analysis utilities.

This module provides helpers for extracting and aligning electric-field schedule data written by ReaxFF into fort.78 files via Fort78Handler.

Typical use cases include:

extracting electric-field components versus iteration
matching field values to other outputs sampled at iout2 frequency
preparing aligned field profiles for plotting with xmolout or summaries

`get_fort78_data(handler, variables)`

Extract iteration versus one or more variables from a fort.78 file.

Works on

Fort78Handler — fort.78

Parameters:

Name	Type	Description	Default
`handler`	`Fort78Handler`	Parsed `fort.78` handler.	required
`variables`	`str or sequence of str`	Field variable name(s) to extract. Aliases are supported (e.g. `E_field_z`, `field_z`). Output columns are named exactly as requested.	required

Returns:

Type	Description
`DataFrame`	Table with columns `["iter", <variables...>]` where `<variables>` correspond to the requested names.

Examples:

>>> from reaxkit.io.handlers.fort78_handler import Fort78Handler
>>> from reaxkit.analysis.per_file.fort78_analyzer import get_fort78_data
>>> h = Fort78Handler("fort.78")
>>> df = get_fort78_data(h, variables=["E_field_z", "E_field_x"])

`match_electric_field_to_iout2(f78, ctrl, target_iters, field_var='E_field_z')`

Match electric-field values from fort.78 to target iterations.

The matching follows a piecewise-constant rule: for each target iteration, the last available fort.78 value with iter <= target_iter is used. By convention, iter = 0 maps to 0.0.

Works on

Fort78Handler + ControlHandler — fort.78 + control

Parameters:

Name	Type	Description	Default
`f78`	`Fort78Handler`	Parsed `fort.78` handler providing the field schedule.	required
`ctrl`	`ControlHandler`	Parsed control handler (used to access `iout2` for consistency).	required
`target_iters`	`sequence of int`	Iteration numbers to which the electric field should be matched.	required
`field_var`	`str`	Electric-field component to use (aliases supported).	`"E_field_z"`

Returns:

Type	Description
`Series`	Series indexed by `target_iters` containing matched electric-field values (same units as `fort.78`, typically V/Å).

Examples:

>>> field = match_electric_field_to_iout2(
...     f78, ctrl, target_iters=[0, 80, 160], field_var="E_field_z"
... )