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canonicalMD.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: canonicalMD.h,v 1.27 2005/12/23 17:01:52 amoll Exp $
//
#ifndef BALL_MOLMEC_MDSIMULATION_CANONICALMD_H
#define BALL_MOLMEC_MDSIMULATION_CANONICALMD_H
#ifndef BALL_MOLMEC_MDSIMULATION_MOLECULARDYNAMICS_H
# include <BALL/MOLMEC/MDSIMULATION/molecularDynamics.h>
#endif
namespace BALL
{
class BALL_EXPORT CanonicalMD
: public MolecularDynamics
{
public:
BALL_CREATE(CanonicalMD)
CanonicalMD() ;
CanonicalMD(ForceField& myforcefield) ;
CanonicalMD(ForceField& force_field, SnapShotManager* ssm) ;
CanonicalMD(ForceField& myforcefield, SnapShotManager* ssm,
const Options& options) ;
CanonicalMD(const CanonicalMD& rhs) ;
virtual ~CanonicalMD() ;
CanonicalMD &operator = (const CanonicalMD& rhs) ;
virtual bool setup(ForceField& force_field, SnapShotManager* ssm = 0)
;
virtual bool setup(ForceField& force_field, SnapShotManager* ssm,
const Options& options)
;
virtual bool specificSetup() ;
void setBathRelaxationTime(double time) ;
double getBathRelaxationTime() const ;
virtual void setTimeStep(double time) ;
virtual bool simulateIterations(Size number, bool restart = false) ;
protected:
struct AuxFactors
{
double factor1;
double factor2;
};
void calculateFactors_() ;
double bath_relaxation_time_;
std::vector<AuxFactors> mass_factor_;
//_@}
}; //class CanonicalMD
} // namespace BALL
#endif // BALL_MOLMEC_MDSIMULATION_CANONICALMD_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::CanonicalMD::bath_relaxation_time_
double bath_relaxation_time_
The coupling parameter to the heat bath.
Definition canonicalMD.h:160
BALL::CanonicalMD::specificSetup
virtual bool specificSetup()
BALL::CanonicalMD::simulateIterations
virtual bool simulateIterations(Size number, bool restart=false)
BALL::CanonicalMD::mass_factor_
std::vector< AuxFactors > mass_factor_
This vector contains special precomputed factors.
Definition canonicalMD.h:163
BALL::CanonicalMD::setup
virtual bool setup(ForceField &force_field, SnapShotManager *ssm=0)
BALL::CanonicalMD::setTimeStep
virtual void setTimeStep(double time)
BALL::CanonicalMD::getBathRelaxationTime
double getBathRelaxationTime() const
BALL::CanonicalMD::calculateFactors_
void calculateFactors_()
BALL::CanonicalMD::setBathRelaxationTime
void setBathRelaxationTime(double time)
BALL::CanonicalMD::CanonicalMD
CanonicalMD()
BALL::ForceField
Definition forceField.h:86
BALL::MolecularDynamics::options
Options options
Definition molecularDynamics.h:340
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::CanonicalMD::AuxFactors
Helper class containing auxiliary factors.
Definition canonicalMD.h:143
BALL::CanonicalMD::AuxFactors::factor1
double factor1
Definition canonicalMD.h:144
BALL::CanonicalMD::AuxFactors::factor2
double factor2
Definition canonicalMD.h:145