Functions
	read_file (filename)
	Reads a .stress file containing atomistic stress data.

	plot_contour (data, output_fname, component_index, component_label)
	Plots a 2D contour of the selected stress component.

Variables
dict	STRESS_COMPONENTS
	Mapping from stress component names to (column index, label).

	filename = sys.argv[1]

	component_key = sys.argv[2].lower()

	component_index

	component_label

	base

	_

str	plt_fname = f"{base}_{component_key}.pdf"

	data = read_file(filename)

Function Documentation

◆ plot_contour()

visualize.plot_contour	(	data,
		output_fname,
		component_index,
		component_label
	)

Plots a 2D contour of the selected stress component.

Parameters

data	List of rows with [x, y, z, σ_xx, ..., σ_yz].
output_fname	Output PDF filename.
component_index	Index of the stress component to plot.
component_label	Label for the plot title.

Uses SciPy's griddata to interpolate the scattered data, and matplotlib to create a filled contour plot with 100 levels using the RdBu_r colormap.

Definition at line 86 of file visualize.py.

◆ read_file()

visualize.read_file ( filename )

Reads a .stress file containing atomistic stress data.

Parameters

filename The path to the .stress file.

Returns: A list of rows with [x, y, z, σ_xx, σ_yy, σ_zz, σ_xy, σ_xz, σ_yz].

The file is expected to have:

Line 1: number of atoms (ignored)
Line 2: metadata (e.g., Properties=...)
Line 3 onward: whitespace-delimited numeric data (one line per atom)

Malformed or non-numeric lines are skipped.

Definition at line 61 of file visualize.py.

Variable Documentation

◆ _

visualize._

protected

Definition at line 122 of file visualize.py.

◆ base

visualize.base

Definition at line 122 of file visualize.py.

◆ component_index

visualize.component_index

Definition at line 120 of file visualize.py.

◆ component_key

visualize.component_key = sys.argv[2].lower()

Definition at line 114 of file visualize.py.

◆ component_label

visualize.component_label

Definition at line 120 of file visualize.py.

◆ data

visualize.data = read_file(filename)

Definition at line 125 of file visualize.py.

◆ filename

visualize.filename = sys.argv[1]

Definition at line 113 of file visualize.py.

◆ plt_fname

str visualize.plt_fname = f"{base}_{component_key}.pdf"

Definition at line 123 of file visualize.py.

◆ STRESS_COMPONENTS

dict visualize.STRESS_COMPONENTS

Initial value:

=  {
    'xx': (3, r'$\sigma_{xx}$'),
    'yy': (4, r'$\sigma_{yy}$'),
    'zz': (5, r'$\sigma_{zz}$'),
    'xy': (6, r'$\sigma_{xy}$'),
    'xz': (7, r'$\sigma_{xz}$'),
    'yz': (8, r'$\sigma_{yz}$'),
}

Mapping from stress component names to (column index, label).

Definition at line 41 of file visualize.py.

Functions

Variables