gmx::HistogramSize Class Reference

#include <gromacs/applied_forces/awh/histogramsize.h>

Description

Tracks global size related properties of the bias histogram.

Tracks the number of updates and the histogram size. Also keep track of the stage (initial/final of the AWH method and printing warnings about covering.

Note

Histogram sizes are floating-point values, since the histogram uses weighted entries and we can assign a floating-point scaling factor when changing it.

Public Member Functions
	HistogramSize (const AwhBiasParams &awhBiasParams, double histogramSizeInitial)
	Constructor. More...
double	newHistogramSize (const BiasParams &params, double t, bool covered, ArrayRef< const PointState > pointStates, ArrayRef< double > weightsumCovering, FILE *fplog)
	Return the new reference weight histogram size for the current update. More...
void	restoreFromHistory (const AwhBiasStateHistory &stateHistory)
	Restores the histogram size from history. More...
void	storeState (AwhBiasStateHistory *stateHistory) const
	Store the histogram size state in a history struct. More...
int	numUpdates () const
	Returns the number of updates since the start of the simulation.
void	incrementNumUpdates ()
	Increments the number of updates by 1.
double	histogramSize () const
	Returns the histogram size.
void	setHistogramSize (double histogramSize, double weightHistogramScalingFactor)
	Sets the histogram size. More...
bool	inInitialStage () const
	Returns true if we are in the initial stage of the AWH method.
double	logScaledSampleWeight () const
	Returns The log of the current sample weight, scaled because of the histogram rescaling.

Constructor & Destructor Documentation

gmx::HistogramSize::HistogramSize	(	const AwhBiasParams &	awhBiasParams,
		double	histogramSizeInitial
	)

Constructor.

Parameters

[in]	awhBiasParams	The Bias parameters from inputrec.
[in]	histogramSizeInitial	The initial histogram size.

Member Function Documentation

double gmx::HistogramSize::newHistogramSize	(	const BiasParams &	params,
		double	t,
		bool	covered,
		ArrayRef< const PointState >	pointStates,
		ArrayRef< double >	weightsumCovering,
		FILE *	fplog
	)

Return the new reference weight histogram size for the current update.

This function also takes care of checking for covering in the initial stage.

Parameters

[in]	params	The bias parameters.
[in]	t	Time.
[in]	covered	True if the sampling interval has been covered enough.
[in]	pointStates	The state of the grid points.
[in,out]	weightsumCovering	The weight sum for checking covering.
[in,out]	fplog	Log file.

Returns

the new histogram size.

void gmx::HistogramSize::restoreFromHistory

(

const AwhBiasStateHistory &

stateHistory

)

Restores the histogram size from history.

Parameters

[in]

stateHistory

The AWH bias state history.

void gmx::HistogramSize::setHistogramSize	(	double	histogramSize,
		double	weightHistogramScalingFactor
	)

Sets the histogram size.

Parameters

[in]	histogramSize	The new histogram size.
[in]	weightHistogramScalingFactor	The factor to scale the weight by.

void gmx::HistogramSize::storeState

(

AwhBiasStateHistory *

stateHistory

)

const

Store the histogram size state in a history struct.

Parameters

[in,out]

stateHistory

The AWH bias state history.

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

• src/gromacs/applied_forces/awh/histogramsize.h
• src/gromacs/applied_forces/awh/histogramsize.cpp