Faunus::move::ForceMove Class Reference

Base class for force moves, e.g., molecular dynamics or Langevin dynamics. More...

#include <forcemove.h>

Inheritance diagram for Faunus::move::ForceMove:

Collaboration diagram for Faunus::move::ForceMove:

Public Member Functions
double	bias (Change &, double, double) override
	Extra energy not captured by the Hamiltonian. More...
const PointVector &	getForces () const
const PointVector &	getVelocities () const
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
size_t	resizeForcesAndVelocities ()
	Resize velocities and forces to match number of active particles. More...
void	generateVelocities ()
	Generate initial velocities and zero forces. More...
void	_to_json (json &j) const override
	Extra info for report if needed.
void	_from_json (const json &j) override
	Extra info for report if needed.
void	_move (Change &change) override
	Perform move and modify change object.
	ForceMove (Space &spc, const std::string &name, const std::string &cite, std::shared_ptr< IntegratorBase > integrator, unsigned int nsteps)

Protected Attributes
std::shared_ptr< IntegratorBase >	integrator
unsigned int	number_of_steps
	number of integration steps to perform during a single MC move
PointVector	velocities
	Vector of velocities matching each active particle in Space.
PointVector	forces
	Vector of forces matching each active particle in Space.
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

Base class for force moves, e.g., molecular dynamics or Langevin dynamics.

Orchestrate execution of integrators, thermostats, etc. Store vectors for velocities and forces, which are not part of the particle vector in the space.

Member Function Documentation

bias()

double Faunus::move::ForceMove::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)

Returns

Energy due to custom bias from the particular move (kT)

Reimplemented from Faunus::move::Move.

generateVelocities()

void Faunus::move::ForceMove::generateVelocities ( )

protected

Generate initial velocities and zero forces.

Note

: omitting explicit return type in the std::transform lambda below can in some compiler settings lead to a dangling Point& reference being returned. Observed with Clang10/RelWithDebInfo, but not in Debug, or with GCC.

resizeForcesAndVelocities()

size_t Faunus::move::ForceMove::resizeForcesAndVelocities ( )

protected

Resize velocities and forces to match number of active particles.

Returns

Number of activate particles

Upon resizing, new elements in forces and velocities are zeroed.

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

• src/forcemove.h
• src/forcemove.cpp