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microCanonicalMD.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: microCanonicalMD.h,v 1.25 2005/12/23 17:01:53 amoll Exp $
//
#ifndef BALL_MOLMEC_MDSIMULATION_MICROCANONICALMD_H
#define BALL_MOLMEC_MDSIMULATION_MICROCANONICALMD_H
#ifndef BALL_MOLMEC_MDSIMULATION_MOLECULARDYNAMICS_H
# include <BALL/MOLMEC/MDSIMULATION/molecularDynamics.h>
#endif
namespace BALL
{
class BALL_EXPORT MicroCanonicalMD : public MolecularDynamics
{
public:
struct AuxFactors
{
double factor1,factor2;
};
BALL_CREATE(MicroCanonicalMD)
MicroCanonicalMD();
MicroCanonicalMD(ForceField &myforcefield);
MicroCanonicalMD(ForceField &myforcefield, SnapShotManager *ssm);
MicroCanonicalMD(ForceField &myforcefield, SnapShotManager *ssm,
const Options &myoptions);
MicroCanonicalMD(const MicroCanonicalMD& rhs);
virtual ~MicroCanonicalMD();
MicroCanonicalMD &operator=(const MicroCanonicalMD &rhs);
virtual bool setup(ForceField &myforcefield, SnapShotManager *ssm);
virtual bool setup(ForceField &myforcefield, SnapShotManager *ssm,
const Options &myoptions);
virtual bool specificSetup();
virtual void setTimeStep(double step);
virtual bool simulateIterations(Size number, bool restart = false);
protected:
/*_ @name Protected methods
*/
//_@{
/*_ A protected method for calculating some
factors that are needed all the time
*/
void calculateFactors();
//_@}
/*_ @name Protected Attributes
*/
//_@{
/*_ This vector contains special, precomputed factors
*/
vector<AuxFactors> mass_factor_;
//_@}
}; // end of class MicroCanonicalMD
} // end of namespace BALL
#endif // BALL_MOLMEC_MDSIMULATION_MICROCANONICALMD_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::ForceField
Definition forceField.h:86
BALL::MicroCanonicalMD::setup
virtual bool setup(ForceField &myforcefield, SnapShotManager *ssm)
BALL::MicroCanonicalMD::specificSetup
virtual bool specificSetup()
BALL::MicroCanonicalMD::calculateFactors
void calculateFactors()
BALL::MicroCanonicalMD::setTimeStep
virtual void setTimeStep(double step)
BALL::MicroCanonicalMD::mass_factor_
vector< AuxFactors > mass_factor_
Definition microCanonicalMD.h:131
BALL::MicroCanonicalMD::simulateIterations
virtual bool simulateIterations(Size number, bool restart=false)
BALL::MicroCanonicalMD::MicroCanonicalMD
MicroCanonicalMD()
BALL::MolecularDynamics::MolecularDynamics
MolecularDynamics()
BALL::Options
Definition options.h:48
BALL::SnapShotManager
Definition snapShotManager.h:34
BALL_CREATE
#define BALL_CREATE(name)
Definition create.h:62
molecularDynamics.h
BALL
Definition constants.h:13
BALL::Size
BALL_SIZE_TYPE Size
Definition COMMON/global.h:114
BALL::MicroCanonicalMD::AuxFactors
Definition microCanonicalMD.h:32
BALL::MicroCanonicalMD::AuxFactors::factor1
double factor1
Definition microCanonicalMD.h:33
BALL::MicroCanonicalMD::AuxFactors::factor2
double factor2
Definition microCanonicalMD.h:33