DAngle (Module)

Calculate distance distribution and angle map for A–B···C

Overview

The DAngle 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. The sites A and B must be present on the same molecule - C may exist anywhere. Internal angles - i.e. between sites A-B-C all on the same molecule - are excluded by default from the calculation, but may be included if required. If more flexibility is required, see the Angle module.

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 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 B and C sites on the same molecule.

Export

Keyword Arguments Default Description
ExportAngle Data1DFileAndFormat File format and file name under which to save calculated A-B-C angle histogram.
ExportDAngle Data2DFileAndFormat File format and file name under which to save calculated (A-B)-C distance-angle map.
ExportRDF Data1DFileAndFormat File format and file name under which to save calculated A-B RDF data.