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class MolecularDynamics
{
%TypeHeaderCode
#include <BALL/MOLMEC/MDSIMULATION/molecularDynamics.h>
%End
public:
MolecularDynamics ();
MolecularDynamics (ForceField&);
MolecularDynamics (const MolecularDynamics&);
~MolecularDynamics ();
void set(const MolecularDynamics&);
bool isValid () const;
virtual bool setup (ForceField &, SnapShotManager*);
virtual bool setup (ForceField &, SnapShotManager*, const Options &);
virtual bool specificSetup();
void setNumberOfIteration (Size);
void setMaximalNumberOfIterations (Size);
void setMaximalSimulationTime(double);
virtual void setTimeStep(double);
void setReferenceTemperature (double);
void setCurrentTime (double);
void setEnergyOutputFrequency (Size);
void setSnapShotFrequency (Size);
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;
virtual bool simulate (bool restart = false);
virtual bool simulateIterations (Size, bool restart = false);
virtual bool simulateTime (double, bool restart = false);
Options options;
};
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