An abstract base class for rotational movements of a polymer chain. More...

#include <chainmove.h>

Inheritance diagram for Faunus::move::ChainRotationMoveBase:

Collaboration diagram for Faunus::move::ChainRotationMoveBase:

Public Member Functions
double	bias (Change &, double uold, double unew) override
	Extra energy not captured by the Hamiltonian. More...

Public Member Functions inherited from Faunus::move::Move
void	from_json (const json &j)

void	to_json (json &j) const
	JSON report w. statistics, output etc.

void	move (Change &change)
	Perform move and modify given change object.

void	accept (Change &change)

void	reject (Change &change)

void	setRepeat (int repeat)

	Move (Space &spc, std::string_view name, std::string_view cite)

bool	isStochastic () const
	True if move should be called stochastically.

const std::string &	getName () const

Protected Member Functions
	ChainRotationMoveBase (Space &spc, const std::string &name, const std::string &cite)

void	_from_json (const json &j) override
	Extra info for report if needed.

void	_to_json (json &j) const override
	Extra info for report if needed.

Protected Attributes
std::string	molname

size_t	molid

double	dprot
	maximal angle of rotation, ±0.5*dprot

double	sqdispl
	center-of-mass displacement squared

Average< double >	msqdispl
	center-of-mass mean squared displacement

bool	permit_move = true

bool	allow_small_box = false

int	small_box_encountered = 0
	number of skipped moves due to too small container

Protected Attributes inherited from Faunus::move::Move
const std::string	name
	Name of move.

Space &	spc
	Space to operate on.

int	repeat = 1

unsigned long	number_of_attempted_moves = 0
	Counter for total number of move attempts.

Additional Inherited Members
Static Public Attributes inherited from Faunus::move::Move
static Random	slump
	Shared for all moves.

Detailed Description

An abstract base class for rotational movements of a polymer chain.

Member Function Documentation

double Faunus::move::ChainRotationMoveBase::bias	(	Change &	change,
		double	old_energy,
		double	new_energy
	)

overridevirtual

Extra energy not captured by the Hamiltonian.

This can be used to introduce an extra energy change that will be added to the total trial energy in the Metropolis acceptance criterion.

Typically used to include bias not contained in Energy::Hamiltonian.

Parameters

change	Change made to the system
old_energy	Energy from hamiltonian before the change (kT)
new_energy	Energy from hamiltonian after the change (kT)

Reimplemented from Faunus::move::Move.

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