BALL::MicroCanonicalMD Class Reference

#include <BALL/MOLMEC/MDSIMULATION/microCanonicalMD.h>

Inheritance diagram for BALL::MicroCanonicalMD:

Classes
struct	AuxFactors

Public Member Functions
Constructors and Destructors.
	MicroCanonicalMD ()
	MicroCanonicalMD (ForceField &myforcefield)
	MicroCanonicalMD (ForceField &myforcefield, SnapShotManager *ssm)
	MicroCanonicalMD (ForceField &myforcefield, SnapShotManager *ssm, const Options &myoptions)
	MicroCanonicalMD (const MicroCanonicalMD &rhs)
	Copy constructor.
virtual	~MicroCanonicalMD ()
	The destructor.
Assignment
MicroCanonicalMD &	operator= (const MicroCanonicalMD &rhs)
	Assignment operator.
Setup methods.
virtual bool	setup (ForceField &myforcefield, SnapShotManager *ssm)
virtual bool	setup (ForceField &myforcefield, SnapShotManager *ssm, const Options &myoptions)
virtual bool	specificSetup ()
Public Member Functions inherited from BALL::MolecularDynamics
	MolecularDynamics ()
	MolecularDynamics (ForceField &force_field)
	MolecularDynamics (const MolecularDynamics &rhs)
virtual	~MolecularDynamics ()
const MolecularDynamics &	operator= (const MolecularDynamics &rhs)
void	set (const MolecularDynamics &rhs)
bool	isValid () const
void	setNumberOfIteration (Size number)
void	setMaximalNumberOfIterations (Size number)
void	setMaximalSimulationTime (double time)
void	setReferenceTemperature (double temperature)
void	setCurrentTime (double time)
void	setEnergyOutputFrequency (Size number)
void	setSnapShotFrequency (Size number)
Size	getEnergyOutputFrequency () const
Size	getNumberOfIterations () const
Size	getMaximalNumberOfIterations () const
double	getMaximalSimulationTime () const
double	getTimeStep () const
Size	getSnapShotFrequency () const
double	getTemperature () const
double	getTime () const
double	getTotalEnergy () const
double	getPotentialEnergy () const
double	getKineticEnergy () const
ForceField *	getForceField () const
bool	simulate (bool restart=false)
bool	simulateTime (double simulation_time, bool restart=false)
void	enableEnergyAbortCondition (bool state)
bool	energyAbortConditionEnabled () const
	Query if the MDSimulation aborts if the Energy is greater than abort_energy_.
void	setEnergyToAbort (float value)
float	getEnergyToAbort () const

Accessors
vector< AuxFactors >	mass_factor_
virtual void	setTimeStep (double step)
virtual bool	simulateIterations (Size number, bool restart=false)
void	calculateFactors ()

Additional Inherited Members
Options	options
void	updateInstantaneousTemperature ()
bool	valid_
ForceField *	force_field_ptr_
System *	system_ptr_
AtomVector	atom_vector_
Size	number_of_iteration_
Size	maximal_number_of_iterations_
double	time_step_
double	reference_temperature_
double	current_temperature_
double	kinetic_energy_
double	total_energy_
double	current_time_
Size	energy_output_frequency_
Size	snapshot_frequency_
SnapShotManager *	snapshot_manager_ptr_
bool	abort_by_energy_enabled_
float	abort_energy_

Detailed Description

Microcanonical MD: A class for doing molecular dynamics simulations
according to the principle of a microcanonical ensemble (NVE), i.e., the total energy of the system is kept constant. Numerical integration for new atom positions is done via the Velocity Verlet method.

Definition at line 24 of file microCanonicalMD.h.

Constructor & Destructor Documentation

MicroCanonicalMD() [1/5]

BALL::MicroCanonicalMD::MicroCanonicalMD

(

)

The default constructor with no arguments.

MicroCanonicalMD() [2/5]

BALL::MicroCanonicalMD::MicroCanonicalMD

(

ForceField &

myforcefield

)

This constructor expects a force field. The force field's options are used and no snapshots are taken.

MicroCanonicalMD() [3/5]

BALL::MicroCanonicalMD::MicroCanonicalMD	(	ForceField &	myforcefield,
		SnapShotManager *	ssm )

This constructor expects a force field and a snapshot-manager. The force field's options are used.

MicroCanonicalMD() [4/5]

BALL::MicroCanonicalMD::MicroCanonicalMD	(	ForceField &	myforcefield,
		SnapShotManager *	ssm,
		const Options &	myoptions )

This constructor wants a force field, a snapshot manager and new options.

MicroCanonicalMD() [5/5]

BALL::MicroCanonicalMD::MicroCanonicalMD

(

const MicroCanonicalMD &

rhs

)

Copy constructor.

~MicroCanonicalMD()

virtual BALL::MicroCanonicalMD::~MicroCanonicalMD ( )

virtual

The destructor.

Member Function Documentation

calculateFactors()

void BALL::MicroCanonicalMD::calculateFactors ( )

protected

operator=()

MicroCanonicalMD & BALL::MicroCanonicalMD::operator=

(

const MicroCanonicalMD &

rhs

)

Assignment operator.

setTimeStep()

virtual void BALL::MicroCanonicalMD::setTimeStep ( double step )

virtual

Choose a new time step

Reimplemented from BALL::MolecularDynamics.

setup() [1/2]

virtual bool BALL::MicroCanonicalMD::setup ( ForceField & myforcefield, SnapShotManager * ssm )

virtual

This method does general setup things.

Reimplemented from BALL::MolecularDynamics.

setup() [2/2]

virtual bool BALL::MicroCanonicalMD::setup ( ForceField & myforcefield, SnapShotManager * ssm, const Options & myoptions )

virtual

This method does general setup things.

Reimplemented from BALL::MolecularDynamics.

simulateIterations()

virtual bool BALL::MicroCanonicalMD::simulateIterations ( Size number, bool restart = false )

virtual

This method does the actual simulation stuff. It runs for the indicated number of iterations. restart = true means that the counting of iterations is continued from the previous run.

Reimplemented from BALL::MolecularDynamics.

specificSetup()

virtual bool BALL::MicroCanonicalMD::specificSetup ( )

virtual

This method is meant for additional preparations apart from those done in setup.

Reimplemented from BALL::MolecularDynamics.

Member Data Documentation

mass_factor_

vector<AuxFactors> BALL::MicroCanonicalMD::mass_factor_

protected

Definition at line 131 of file microCanonicalMD.h.