Simpatico: McMd::PairPotential Class Reference

Simpatico v1.10

Detailed Description

Interface for a Pair Potential.

Definition at line 35 of file mcMd/potentials/pair/PairPotential.h.

#include <PairPotential.h>

Inheritance diagram for McMd::PairPotential:

Public Member Functions
virtual	~PairPotential ()
	Destructor (does nothing) More...

Pair Interaction Interface
virtual double	energy (double rsq, int iAtomType, int jAtomType) const =0
	Return pair energy for a single pair. More...

virtual double	forceOverR (double rsq, int iAtomType, int jAtomType) const =0
	Return force / separation for a single pair. More...

virtual void	set (std::string name, int i, int j, double value)=0
	Modify a parameter, identified by a string. More...

virtual double	get (std::string name, int i, int j) const =0
	Get a parameter value, identified by a string. More...

virtual double	maxPairCutoff () const =0
	Return maximum cutoff distance. More...

virtual std::string	interactionClassName () const =0
	Return name of pair interaction class (e.g., "LJPair"). More...

Public Member Functions inherited from McMd::EnergyCalculator
virtual void	computeEnergy ()=0
	Calculate the total nonBonded pair energy for the associated System. More...

virtual void	unsetEnergy ()
	Mark the energy as unknown. More...

double	energy ()
	Return the energy contribution, compute if necessary. More...

Public Member Functions inherited from McMd::StressCalculator
virtual void	computeStress ()
	Compute and store the stress tensor. More...

virtual void	unsetStress ()
	Mark the stress as unknown. More...

void	computeStress (Tensor &stress)
	Get pair stress tensor. More...

void	computeStress (Vector &pressures)
	Get the xx, yy, zz non-Coulomb pair pressures. More...

void	computeStress (double &pressure)
	Get the scalar pressure. More...

bool	createsStress () const
	Return false if subclass does not generate stress. More...

Additional Inherited Members
Protected Member Functions inherited from McMd::StressCalculator
	StressCalculator (bool createsStress=true)
	Constructor (protected to prevent direct instantiation). More...

Constructor & Destructor Documentation

virtual McMd::PairPotential::~PairPotential ( )

inlinevirtual

Destructor (does nothing)

Definition at line 43 of file mcMd/potentials/pair/PairPotential.h.

Member Function Documentation

virtual double McMd::PairPotential::energy	(	double	rsq,
		int	iAtomType,
		int	jAtomType
	)		const

pure virtual

Return pair energy for a single pair.

Implemented in McMd::MdPairPotentialImpl< Interaction >, McMd::MdEwaldPairPotentialImpl< Interaction >, and McMd::McPairPotentialImpl< Interaction >.

Referenced by McMd::GroupRebridgeBase::octaEnergy(), McMd::McSystem::potentialEnergy(), McMd::MdSystem::potentialEnergy(), McMd::McMuExchange::sample(), McMd::MdEnergyOutput::sample(), McMd::McEnergyOutput::sample(), McMd::MdPairEnergyCoefficients::sample(), McMd::MdEnergyAnalyzer::sample(), McMd::McEnergyAnalyzer::sample(), and McMd::GroupRebridgeBase::tetraEnergy().

virtual double McMd::PairPotential::forceOverR	(	double	rsq,
		int	iAtomType,
		int	jAtomType
	)		const

pure virtual

Return force / separation for a single pair.

Implemented in McMd::MdPairPotentialImpl< Interaction >, McMd::MdEwaldPairPotentialImpl< Interaction >, and McMd::McPairPotentialImpl< Interaction >.

virtual void McMd::PairPotential::set	(	std::string	name,
		int	i,
		int	j,
		double	value
	)

pure virtual

Modify a parameter, identified by a string.

Parameters

name	parameter name
i	type index of first atom
j	type index of first atom
value	new value of parameter

Implemented in McMd::MdPairPotentialImpl< Interaction >, McMd::MdEwaldPairPotentialImpl< Interaction >, and McMd::McPairPotentialImpl< Interaction >.

Referenced by McMd::McCommandManager::readStandardCommand(), and McMd::MdCommandManager::readStandardCommand().

virtual double McMd::PairPotential::get	(	std::string	name,
		int	i,
		int	j
	)		const

pure virtual

Get a parameter value, identified by a string.

Parameters

name	parameter name
i	type index of first atom
j	type index of first atom

Implemented in McMd::MdPairPotentialImpl< Interaction >, McMd::MdEwaldPairPotentialImpl< Interaction >, and McMd::McPairPotentialImpl< Interaction >.

virtual double McMd::PairPotential::maxPairCutoff ( ) const

pure virtual

Return maximum cutoff distance.

Implemented in McMd::MdPairPotentialImpl< Interaction >, McMd::MdEwaldPairPotentialImpl< Interaction >, and McMd::McPairPotentialImpl< Interaction >.

Referenced by McMd::McPairPotential::buildCellList(), McMd::NvtDpdVvIntegrator::loadParameters(), and McMd::NvtDpdVvIntegrator::readParameters().

virtual std::string McMd::PairPotential::interactionClassName ( ) const

pure virtual

Return name of pair interaction class (e.g., "LJPair").

Implemented in McMd::MdPairPotentialImpl< Interaction >, McMd::MdEwaldPairPotentialImpl< Interaction >, and McMd::McPairPotentialImpl< Interaction >.

Referenced by McMd::McPerturbationFactory::factory(), and McMd::PairFactory::mdFactory().

The documentation for this class was generated from the following file:

mcMd/potentials/pair/PairPotential.h