gmx::anonymous_namespace{biasparams.cpp} Namespace Reference

Functions
int64_t	calcTargetUpdateInterval (const AwhParams &awhParams, const AwhBiasParams &awhBiasParams)
	Determines the interval for updating the target distribution. More...
int64_t	calcCheckCoveringInterval (const AwhParams &awhParams, ArrayRef< const DimParams > dimParams, ArrayRef< const GridAxis > gridAxis)
	Determines the step interval for checking for covering. More...
double	getInitialHistogramSizeEstimate (const AwhBiasParams &awhBiasParams, ArrayRef< const GridAxis > gridAxis, double beta, double samplingTimestep)
	Estimate a reasonable initial reference weight histogram size. More...
int	getNumSharedUpdate (const AwhBiasParams &awhBiasParams, int numSharingSimulations)
	Returns the number of simulations sharing bias updates. More...

Function Documentation

int64_t gmx::anonymous_namespace{biasparams.cpp}::calcCheckCoveringInterval	(	const AwhParams &	awhParams,
		ArrayRef< const DimParams >	dimParams,
		ArrayRef< const GridAxis >	gridAxis
	)

Determines the step interval for checking for covering.

Parameters

[in]	awhParams	AWH parameters.
[in]	dimParams	Parameters for the dimensions of the coordinate.
[in]	gridAxis	The BiasGrid axes.

Returns

the check interval in steps.

int64_t gmx::anonymous_namespace{biasparams.cpp}::calcTargetUpdateInterval	(	const AwhParams &	awhParams,
		const AwhBiasParams &	awhBiasParams
	)

Determines the interval for updating the target distribution.

The interval value is based on the target distrbution type (this could be made a user-option but there is most likely no big need for tweaking this for most users).

Parameters

[in]	awhParams	AWH parameters.
[in]	awhBiasParams	Bias parameters.

Returns

the target update interval in steps.

double gmx::anonymous_namespace{biasparams.cpp}::getInitialHistogramSizeEstimate	(	const AwhBiasParams &	awhBiasParams,
		ArrayRef< const GridAxis >	gridAxis,
		double	beta,
		double	samplingTimestep
	)

Estimate a reasonable initial reference weight histogram size.

Parameters

[in]	awhBiasParams	Bias parameters.
[in]	gridAxis	The BiasGrid axes.
[in]	beta	1/(k_B T).
[in]	samplingTimestep	Sampling frequency of probability weights.

Returns

estimate of initial histogram size.

int gmx::anonymous_namespace{biasparams.cpp}::getNumSharedUpdate	(	const AwhBiasParams &	awhBiasParams,
		int	numSharingSimulations
	)

Returns the number of simulations sharing bias updates.

Parameters

[in]	awhBiasParams	Bias parameters.
[in]	numSharingSimulations	The number of simulations to share the bias across.

Returns

the number of shared updates.