1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22
|
class AmberNonBonded
: ForceFieldComponent
{
%TypeHeaderCode
#include <BALL/MOLMEC/AMBER/amberNonBonded.h>
using namespace BALL::MolmecSupport;
%End
public:
AmberNonBonded();
AmberNonBonded(ForceField&);
AmberNonBonded(const AmberNonBonded&);
~AmberNonBonded();
virtual void clear();
virtual bool setup() throw(TooManyErrors);
virtual double updateEnergy();
virtual void updateForces();
virtual void update() throw(TooManyErrors);
virtual double getElectrostaticEnergy() const;
virtual double getVdwEnergy() const;
virtual PairListAlgorithmType determineMethodOfAtomPairGeneration();
};
|