SiteRDF (Module)

Calculate a site-site radial distribution function and associated coordination numbers

Overview

The SiteRDF module calculates a radial distribution function between two sites A and B over a defined distance range. Optionally up to three coordination numbers can be calculated over defined ranges of the resulting RDF.

Options

Targets

Keyword Arguments Default Description
Configuration Configuration –

Required

Specifies the configuration on which to operate.

Control

Keyword Arguments Default Description

Sites

Keyword Arguments Default Description
SiteA Site ... – Specify site(s) which represent ‘A’ in the interaction A-B.
SiteB Site ... – Specify site(s) which represent ‘B’ in the interaction A-B.

Ranges

Keyword Arguments Default Description
DistanceRange double
double
double		 0.0
10.0
0.05		 Range (min, max, bin width) of A-B distance binning.

Control

Keyword Arguments Default Description
ExcludeSameMolecule bool false Whether to exclude correlations between A and B sites on the same molecule.
Instantaneous bool false Whether to calculate only the instantaneous coordination numbers, rather than the running average.

Coordination Numbers

Keyword Arguments Default Description
RangeA double
double		 0.0
3.0		 Specifies the distance range over which to calculate the first coordination number.
RangeAEnabled bool false Whether calculation of the first coordination number is enabled.
RangeB double
double		 3.0
6.0		 Specifies the distance range over which to calculate the second coordination number.
RangeBEnabled bool false Whether calculation of the second coordination number is enabled.
RangeC double
double		 6.0
9.0		 Specifies the distance range over which to calculate the third coordination number.
RangeCEnabled bool false Whether calculation of the third coordination number is enabled.

Export

Keyword Arguments Default Description
Export Data1DFileAndFormat – File format and file name under which to save calculated A-B RDF data.
ExportInstantaneousCN bool false Whether to export instantaneous coordination numbers to disk.
Last modified September 4, 2023: Just Tests - Part 2 (#1645) (59d478c33)