IntraAngle (Module)

Calculate angle distributions within molecules

Overview

The IntraAngle module calculates the angle histogram between three sites A···B···C. The angle is only calculated between sites present in the same molecule, and so represents an exclusively intramolecular angle distribution.

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.

Restrictions

Keyword	Arguments	Default	Description
`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
`ExportAngle`	`Data1DFileAndFormat`	–	File format and file name under which to save calculated A-B-C angle histogram.

Last modified April 23, 2024: Update release notes. (70ff745)