PLMD::FlexibleBin Class Reference

#include <FlexibleBin.h>

Public Types
enum	AdaptiveHillsType { none , diffusion , geometry }

Public Member Functions
	FlexibleBin (int type, ActionWithArguments *paction, double const &d, std::vector< double > &sigmamin, const std::vector< double > &sigmamax)
	a constructor that takes the pointer of the action that contains it
	FlexibleBin (int type, ActionWithArguments *paction, unsigned iarg, double const &d, std::vector< double > &sigmamin, const std::vector< double > &sigmamax)
	a constructor for 1D FlexBin (for PBMETAD)
std::vector< double >	getInverseMatrix () const
	Calculate the matrix of (dcv_i/dx)*(dcv_j/dx)^-1 that is needed for the metrics in metadynamics.
std::vector< double >	getInverseMatrix (unsigned iarg) const
	Calculate the matrix of (dcv_i/dx)*(dcv_j/dx)^-1 that is needed for the metrics in metadynamics for PBMetaD like FlexBin.
std::vector< double >	getMatrix () const
void	update (bool nowAddAHill)
	update the average (always for diffusion) or calculate the geom covariance ( only when do_when_zero is zero)
void	update (bool nowAddAHill, unsigned iarg)
	Update the flexible bin for PBMetaD like FlexBin in case of diffusion based: update at every step in case of gradient based: update only when you add the hill.

Private Attributes
std::vector< double >	average
std::vector< bool >	limitmax
std::vector< bool >	limitmin
ActionWithArguments *	paction
double	sigma
std::vector< double >	sigmamax
std::vector< double >	sigmamin
int	type
std::vector< double >	variance

Member Enumeration Documentation

AdaptiveHillsType

enum PLMD::FlexibleBin::AdaptiveHillsType

Enumerator
none
diffusion
geometry

Constructor & Destructor Documentation

FlexibleBin() [1/2]

PLMD::FlexibleBin::FlexibleBin	(	int	type,
		ActionWithArguments *	paction,
		double const &	d,
		std::vector< double > &	sigmamin,
		const std::vector< double > &	sigmamax )

a constructor that takes the pointer of the action that contains it

FlexibleBin() [2/2]

PLMD::FlexibleBin::FlexibleBin	(	int	type,
		ActionWithArguments *	paction,
		unsigned	iarg,
		double const &	d,
		std::vector< double > &	sigmamin,
		const std::vector< double > &	sigmamax )

a constructor for 1D FlexBin (for PBMETAD)

Constructure for 1D FB for PBMETAD.

Member Function Documentation

getInverseMatrix() [1/2]

std::vector< double > PLMD::FlexibleBin::getInverseMatrix

(

)

const

Calculate the matrix of (dcv_i/dx)*(dcv_j/dx)^-1 that is needed for the metrics in metadynamics.

getInverseMatrix() [2/2]

std::vector< double > PLMD::FlexibleBin::getInverseMatrix

(

unsigned

iarg

)

const

Calculate the matrix of (dcv_i/dx)*(dcv_j/dx)^-1 that is needed for the metrics in metadynamics for PBMetaD like FlexBin.

getMatrix()

std::vector< double > PLMD::FlexibleBin::getMatrix

(

)

const

update() [1/2]

void PLMD::FlexibleBin::update

(

bool

nowAddAHill

)

update the average (always for diffusion) or calculate the geom covariance ( only when do_when_zero is zero)

Update the flexible bin in case of diffusion based: update at every step in case of gradient based: update only when you add the hill.

update() [2/2]

void PLMD::FlexibleBin::update	(	bool	nowAddAHill,
		unsigned	iarg )

Update the flexible bin for PBMetaD like FlexBin in case of diffusion based: update at every step in case of gradient based: update only when you add the hill.

Member Data Documentation

average

std::vector<double> PLMD::FlexibleBin::average

private

limitmax

std::vector<bool> PLMD::FlexibleBin::limitmax

private

limitmin

std::vector<bool> PLMD::FlexibleBin::limitmin

private

paction

ActionWithArguments* PLMD::FlexibleBin::paction

private

sigma

double PLMD::FlexibleBin::sigma

private

sigmamax

std::vector<double> PLMD::FlexibleBin::sigmamax

private

sigmamin

std::vector<double> PLMD::FlexibleBin::sigmamin

private

type

int PLMD::FlexibleBin::type

private

variance

std::vector<double> PLMD::FlexibleBin::variance

private

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

• core/FlexibleBin.h
• core/FlexibleBin.cpp