AxisAngle (Module)

Calculate distance distribution and angle map between oriented sites A and B for A···B···C

Overview

The AxisAngle module calculates the angle between two vectors $u$ and $v$ from two oriented sites A and B, forming the averages of the angle, the A···B distances, and the distance-angle map.

Options

Targets

Keyword Arguments Default Description
Configuration Configuration –

Required

Specifies the configuration on which to operate.

Sites

Keyword Arguments Default Description
SiteA Site ... – Specify site(s) which represent the first site ‘A’.
AxisA SiteAxis XAxis Axis representing the vector on site A to use in forming the angle.
SiteB Site ... – Specify site(s) which represent the second site ‘B’.
AxisB SiteAxis XAxis Axis representing the vector on site B to use in forming the angle.

Ranges

Keyword Arguments Default Description
AngleRange double
double
double		 0.0
180.0
10.0		 Range (min, max, bin width) of angle binning.
DistanceRange double
double
double		 0.0
10.0
0.05		 Range (min, max, bin width) of A-B distance binning.

Exclusions & Restrictions

Keyword Arguments Default Description
ExcludeSameMolecule bool false Whether to exclude correlations between A and B sites on the same molecule.
Symmetric bool false Whether to consider the angle as symmetric about 90, mapping all angles to the 0-90 range.

Export

Keyword Arguments Default Description
ExportAngle Data1DFileAndFormat – File format and file name under which to save calculated angle histogram.
ExportDAngle Data2DFileAndFormat – File format and file name under which to save calculated distance-angle map.
ExportRDF Data1DFileAndFormat – File format and file name under which to save calculated A-B RDF data.
Last modified April 23, 2024: Update release notes. (70ff745)