Translate and rotate individual atoms. More...

#include <move.h>

Inheritance diagram for Faunus::move::AtomicTranslateRotate:

Collaboration diagram for Faunus::move::AtomicTranslateRotate:

Public Member Functions
	AtomicTranslateRotate (Space &spc, const Energy::Hamiltonian &hamiltonian)

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)

virtual double	bias (Change &change, double old_energy, double new_energy)
	Extra energy not captured by the Hamiltonian. More...

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

void	_from_json (const json &) override
	Configure via json object.

ParticleVector::iterator	randomAtom ()
	Select random particle to move. More...

virtual void	translateParticle (ParticleVector::iterator, double)
	translate single particle

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

void	_accept (Change &) override
	Call after move is accepted.

void	_reject (Change &) override
	Call after move is rejected.

	AtomicTranslateRotate (Space &spc, const Energy::Hamiltonian &hamiltonian, const std::string &name, const std::string &cite)

Protected Attributes
int	molid = -1
	Molecule id to move.

Point	directions = {1, 1, 1}
	displacement directions

Average< double >	mean_square_displacement
	mean squared displacement

std::string	molecule_name
	name of molecule to operate on

Change::GroupChange	cdata
	Data for change object.

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

Translate and rotate individual atoms.

Member Function Documentation

ParticleVector::iterator Faunus::move::AtomicTranslateRotate::randomAtom ( )

protected

Select random particle to move.

For atomic groups, select ALL since these may be partially filled and thereby appear inactive.

Note also that only one instance of atomic molecules can exist. For molecular groups, select only active ones.

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