gmx::CoordState Class Reference

#include <gromacs/awh/coordstate.h>

Description

Keeps track of the current coordinate value, grid index and umbrella location.

Public Member Functions
	CoordState (const AwhBiasParams &awhBiasParams, const std::vector< DimParams > &dimParams, const Grid &grid)
	Constructor. More...
void	sampleUmbrellaGridpoint (const Grid &grid, int gridpointIndex, gmx::ArrayRef< const double > probWeightNeighbor, gmx_int64_t step, gmx_int64_t seed, int indexSeed)
	Sample a new umbrella reference point given the current coordinate value. More...
void	setCoordValue (const Grid &grid, const awh_dvec coordValue)
	Update the coordinate value with coordValue. More...
void	restoreFromHistory (const AwhBiasStateHistory &stateHistory)
	Restores the coordinate state from history. More...
const awh_dvec &	coordValue () const
	Returns the current coordinate value.
int	gridpointIndex () const
	Returns the grid point index for the current coordinate value.
int	umbrellaGridpoint () const
	Returns the index for the current reference grid point.

Constructor & Destructor Documentation

gmx::CoordState::CoordState	(	const AwhBiasParams &	awhBiasParams,
		const std::vector< DimParams > &	dimParams,
		const Grid &	grid
	)

Constructor.

Parameters

[in]	awhBiasParams	The Bias parameters from inputrec.
[in]	dimParams	The dimension Parameters.
[in]	grid	The grid.

Member Function Documentation

void gmx::CoordState::restoreFromHistory

(

const AwhBiasStateHistory &

stateHistory

)

Restores the coordinate state from history.

Parameters

[in]

stateHistory

The AWH bias state history.

void gmx::CoordState::sampleUmbrellaGridpoint	(	const Grid &	grid,
		int	gridpointIndex,
		gmx::ArrayRef< const double >	probWeightNeighbor,
		gmx_int64_t	step,
		gmx_int64_t	seed,
		int	indexSeed
	)

Sample a new umbrella reference point given the current coordinate value.

It is assumed that the probability distribution has been updated.

Parameters

[in]	grid	The grid.
[in]	gridpointIndex	The grid point, sets the neighborhood.
[in]	probWeightNeighbor	Probability weights of the neighbors.
[in]	step	Step number, needed for the random number generator.
[in]	seed	Random seed.
[in]	indexSeed	Second random seed, should be the bias Index.

Returns

the index of the sampled point.

void gmx::CoordState::setCoordValue	(	const Grid &	grid,
		const awh_dvec	coordValue
	)

Update the coordinate value with coordValue.

Parameters

[in]	grid	The grid.
[in]	coordValue	The new coordinate value.

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The documentation for this class was generated from the following files:

• src/gromacs/awh/coordstate.h
• src/gromacs/awh/coordstate.cpp