Detailed Description

Modify a set of continuous variables using a MD simulation.

See Also: MonteCarlo

Definition at line 22 of file MolecularDynamicsMover.h.

Public Member Functions
	MolecularDynamicsMover (kernel::Model *m, unsigned nsteps=100, Float timestep=1.)

MolecularDynamics *	get_md () const

unsigned	get_number_of_md_steps () const

virtual std::string	get_type_name () const

virtual ::IMP::base::VersionInfo	get_version_info () const
	Get information about the module and version of the object. More...

void	set_number_of_md_steps (unsigned nsteps)

Public Member Functions inherited from IMP::core::MonteCarloMover
	MonteCarloMover (kernel::Model *m, std::string name)

void	accept ()
	Roll back any changes made to the kernel::Particles. More...

MonteCarloMoverResult	propose ()
	propose a modification More...

void	reject ()
	Roll back any changes made to the kernel::Particles. More...

unsigned int	get_number_of_proposed () const

unsigned int	get_number_of_accepted () const

void	reset_statistics ()

Public Member Functions inherited from IMP::kernel::ModelObject
	ModelObject (kernel::Model *m, std::string name)

bool	get_has_dependencies () const
	Return whether this object has dependencies computed. More...

bool	get_has_required_score_states () const
	Return whether score states are computed. More...

ModelObjectsTemp	get_inputs () const

ModelObjectsTemps	get_interactions () const
	Get the interacting sets induced by this ModelObject. More...

Model *	get_model () const

ModelObjectsTemp	get_outputs () const

const ScoreStatesTemp &	get_required_score_states () const
	Get the score states that are ancestors of this in the dependency graph. More...

void	set_has_dependencies (bool tf)
	Either invalidate the dependencies or ensure they are correct. More...

void	set_has_required_score_states (bool tf)
	Compute the required score states. More...

Public Member Functions inherited from IMP::base::Object
virtual void	clear_caches ()

CheckLevel	get_check_level () const

LogLevel	get_log_level () const

void	set_check_level (CheckLevel l)

void	set_log_level (LogLevel l)
	Set the logging level used in this object. More...

void	set_was_used (bool tf) const

void	show (std::ostream &out=std::cout) const

const std::string &	get_name () const

void	set_name (std::string name)

Protected Member Functions
virtual kernel::ModelObjectsTemp	do_get_inputs () const

virtual core::MonteCarloMoverResult	do_propose ()
	Implement propose_move() More...

virtual void	do_reject ()
	Implement reset_proposed_move() More...

Protected Member Functions inherited from IMP::core::MonteCarloMover
virtual void	do_accept ()
	Implement accept_proposed_move(), default implementation is empty. More...

virtual kernel::ModelObjectsTemp	do_get_outputs () const

Protected Member Functions inherited from IMP::kernel::ModelObject
virtual ModelObjectsTemps	do_get_interactions () const

virtual void	handle_set_has_required_score_states (bool)

Protected Member Functions inherited from IMP::base::Object
	Object (std::string name)
	Construct an object with the given name. More...

virtual void	do_destroy ()

Member Function Documentation

virtual kernel::ModelObjectsTemp IMP::isd::MolecularDynamicsMover::do_get_inputs ( ) const

protectedvirtual

Get any Particle, Container or other ModelObjects read by this during evaluation. If you read everything in a container, you can just return that container.

Implements IMP::kernel::ModelObject.

virtual core::MonteCarloMoverResult IMP::isd::MolecularDynamicsMover::do_propose ( )

protectedvirtual

Implement propose_move()

Implements IMP::core::MonteCarloMover.

virtual void IMP::isd::MolecularDynamicsMover::do_reject ( )

protectedvirtual

Implement reset_proposed_move()

Implements IMP::core::MonteCarloMover.

virtual ::IMP::base::VersionInfo IMP::isd::MolecularDynamicsMover::get_version_info ( ) const

virtual

Get information about the module and version of the object.