BALL  1.4.1
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Classes | Protected Member Functions | Protected Attributes
BALL::MicroCanonicalMD Class Reference

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

Inheritance diagram for BALL::MicroCanonicalMD:
BALL::MolecularDynamics

List of all members.

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
MicroCanonicalMDoperator= (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 ()
Accessors
virtual void setTimeStep (double step)
virtual bool simulateIterations (Size number, bool restart=false)

Protected Member Functions

void calculateFactors ()

Protected Attributes

vector< AuxFactorsmass_factor_

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

The default constructor with no arguments.

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

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

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

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

Copy constructor.

The destructor.


Member Function Documentation

MicroCanonicalMD& BALL::MicroCanonicalMD::operator= ( const MicroCanonicalMD rhs)

Assignment operator.

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

Choose a new time step

Reimplemented from BALL::MolecularDynamics.

virtual bool BALL::MicroCanonicalMD::setup ( ForceField myforcefield,
SnapShotManager ssm 
) [virtual]

This method does general setup things.

Reimplemented from BALL::MolecularDynamics.

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

This method does general setup things.

Reimplemented from BALL::MolecularDynamics.

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.

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

Reimplemented from BALL::MolecularDynamics.


Member Data Documentation

Definition at line 131 of file microCanonicalMD.h.

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