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.

Last modified December 1, 2023: 1425 Preamble Text in Options Groups - Part 2 (#1731) (6339b049a)