CalculateCN (Module)

Calculate coordination numbers from an existing RDF

Overview

The CalculateCN module calculates up to three coordination numbers from the output of a CalculateRDF module. Calculation of the first coordination number is always enabled, with the remaining two being optional.

Keywords

Targets

Keyword	Arguments	Default	Description
`SourceRDF`	`CalculateRDF`	`--`	Required Specifies the CalculateRDF module from which the RDF is retrieved and the coordination numbers calculated.

Ranges

Keyword	Arguments	Default	Description
`RangeA`	`double` `double`	`0.0` `3.0`	Specifies the distance range over which to calculate the first coordination number.
`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.

Test

Keyword	Arguments	Default	Description
`TestRangeA`	`double`	`--`	For code testing - specifies the expected value of the first coordination number.
`TestRangeB`	`double`	`--`	For code testing - specifies the expected value of the second coordination number.
`TestRangeC`	`double`	`--`	For code testing - specifies the expected value of the third coordination number.
`TestThreshold`	`double`	`0.1`	For code testing - specifies the threshold difference value at which tests will fail.

Last modified March 10, 2023: Web docs styling (#1350) (43924dc)