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.