Angle (Module)

Calculate distance distributions and angle maps for A···B···C

Overview

The Angle module calculates the angle between three sites A···B···C, forming the averages of the angle, the A···B and B···C distances, and the distance-angle maps (A···B)···C and A···(B···C).

Unlike the DAngle module, no restrictions are imposed on the relationship or connectivity between sites A, B, and C.

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 ‘A’ in the interaction A-B-C.
SiteB Site ... – Specify site(s) which represent ‘B’ in the interaction A-B-C.
SiteC Site ... – Specify site(s) which represent ‘C’ in the interaction A-B-C.

Ranges

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

Exclusions & Restrictions

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

Export

Keyword Arguments Default Description
ExportAB Data1DFileAndFormat – File format and file name under which to save calculated A-B RDF data.
ExportAngle Data1DFileAndFormat – File format and file name under which to save calculated A-B-C angle histogram.
ExportBC Data1DFileAndFormat – File format and file name under which to save calculated B-C RDF data.
ExportDAngleAB Data2DFileAndFormat – File format and file name under which to save calculated (A-B)-C distance-angle map.
ExportDAngleBC Data2DFileAndFormat – File format and file name under which to save calculated A-(B-C) distance-angle map.
Last modified December 1, 2023: 1425 Preamble Text in Options Groups - Part 2 (#1731) (6339b049a)