gmx::BiasCoupledToSystem Struct Reference

Collaboration diagram for gmx::BiasCoupledToSystem:

Description

A bias and its coupling to the system.

This struct is used to separate the bias machinery in the Bias class, which should be independent from the reaction coordinate, from the obtaining of the reaction coordinate values and passing the computed forces. Currently the AWH method couples to the system by mapping each AWH bias to a pull coordinate. This can easily be generalized here.

Public Member Functions
	BiasCoupledToSystem (Bias bias, const std::vector< int > &pullCoordIndex)
	Constructor, couple a bias to a set of pull coordinates. More...

Public Attributes
Bias	bias
	The bias. More...
const std::vector< int >	pullCoordIndex
	The pull coordinates this bias acts on. More...

Constructor & Destructor Documentation

gmx::BiasCoupledToSystem::BiasCoupledToSystem	(	Bias	bias,
		const std::vector< int > &	pullCoordIndex
	)

Constructor, couple a bias to a set of pull coordinates.

Parameters

[in]	bias	The bias.
[in]	pullCoordIndex	The pull coordinate indices.

Member Data Documentation

Bias gmx::BiasCoupledToSystem::bias

The bias.

const std::vector<int> gmx::BiasCoupledToSystem::pullCoordIndex

The pull coordinates this bias acts on.

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The documentation for this struct was generated from the following file:

• src/gromacs/awh/awh.cpp