A hill for the metadynamics bias. More...

Public Member Functions
	hill (cvm::step_number it, cvm::real W, std::vector< colvarvalue > const &cv_values, std::vector< cvm::real > const &cv_sigmas, std::string const &replica="")

	hill (colvarbias_meta::hill const &h)
	Copy constructor.

	~hill ()
	Destructor.

hill &	operator= (colvarbias_meta::hill const &h)
	Assignment operator.

cvm::real	energy ()
	Get the energy.

cvm::real	energy (cvm::real const &new_weight)
	Get the energy using another hill weight.

cvm::real const &	value ()
	Get the current hill value.

void	value (cvm::real const &new_value)
	Set the hill value as specified.

cvm::real	weight ()
	Get the weight.

void	scale (cvm::real const &new_scale_fac)
	Scale the weight with this factor (by default 1.0 is used)

std::vector< colvarvalue > &	center ()
	Get the center of the hill.

colvarvalue &	center (size_t const &i)
	Get the i-th component of the center.

std::string	output_traj ()
	Represent the hill ina string suitable for a trajectory file.

Protected Attributes
cvm::step_number	it
	Time step at which this hill was added.

cvm::real	hill_value
	Value of the hill function (ranges between 0 and 1)

cvm::real	sW
	Scale factor, which could be modified at runtime (default: 1)

cvm::real	W
	Maximum height in energy of the hill.

std::vector< colvarvalue >	centers
	Centers of the hill in the collective variable space.

std::vector< cvm::real >	sigmas
	Half-widths of the hill in the collective variable space.

std::string	replica
	Identity of the replica who added this hill.

Friends
class	colvarbias_meta

bool	operator< (hill const &h1, hill const &h2)
	Comparison operator.

bool	operator<= (hill const &h1, hill const &h2)
	Comparison operator.

bool	operator> (hill const &h1, hill const &h2)
	Comparison operator.

bool	operator>= (hill const &h1, hill const &h2)
	Comparison operator.

bool	operator== (hill const &h1, hill const &h2)
	Comparison operator.

Detailed Description

A hill for the metadynamics bias.

Constructor & Destructor Documentation

colvarbias_meta::hill::hill	(	cvm::step_number	it,
		cvm::real	W,
		std::vector< colvarvalue > const &	cv_values,
		std::vector< cvm::real > const &	cv_sigmas,
		std::string const &	replica = `""`
	)

Constructor of a hill object

Parameters

it	Step number at which the hill was added
W	Weight of the hill (energy units)
cv_values	Array of collective variable values
cv_sigmas	Array of collective variable values
replica	ID of the replica that creates the hill (optional)

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