#include <gromacs/mdtypes/awh_params.h>

Description

Structure holding parameter information for AWH.

Public Member Functions
	AwhParams (std::vector< t_inpfile > inp, WarningHandler wi)
	Constructor from input file.

	AwhParams (ISerializer *serializer, bool tprWithoutGrowthFactor, bool tprWithoutTargetMetricScaling, bool tprWithoutHistogramTolerance)
	Constructor used to generate awh parameter from file reading.

	AwhParams (AwhParams &&)=default
	Move constructor.

AwhParams &	operator= (AwhParams &&)=default
	Move assignment operator.

	AwhParams (const AwhParams &)=delete
	Delete copy constructor.

AwhParams &	operator= (const AwhParams &)=delete
	Delete copy assignment.

int	numBias () const
	Get number of biases.

ArrayRef< AwhBiasParams >	awhBiasParams ()
	Get access to bias parameters.

AwhBiasParams &	awhBiasParams (size_t idx)
	Get access to specific bias parameters.

ArrayRef< const AwhBiasParams >	awhBiasParams () const
	Const access to bias parameters.

const AwhBiasParams &	awhBiasParams (size_t idx) const
	Const access to specific bias parameters.

AwhPotentialType	potential () const
	What king of potential is being used. More...

int64_t	seed () const
	Seed used for starting AWH.

int	nstout () const
	Output step interval.

int	nstSampleCoord () const
	Number of samples per coordinate sample.

int	numSamplesUpdateFreeEnergy () const
	Number of samples per free energy update.

bool	shareBiasMultisim () const
	If biases are shared in multisim.

void	serialize (ISerializer *serializer)
	Serialize awh parameters.

Member Function Documentation

AwhPotentialType gmx::AwhParams::potential ( ) const

inline

What king of potential is being used.

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