Faunus::pairpotential::SplinedPotential Class Reference

Splined pair potentials. More...

#include <potentials.h>

Inheritance diagram for Faunus::pairpotential::SplinedPotential:

Collaboration diagram for Faunus::pairpotential::SplinedPotential:

Public Member Functions
	SplinedPotential (const std::string &name="splined")
double	operator() (const Particle &particle_a, const Particle &particle_b, double squared_distance, [[maybe_unused]] const Point &b_towards_a) const override
	Policies: More...
Public Member Functions inherited from Faunus::pairpotential::FunctorPotential
	FunctorPotential (const std::string &name="functor potential")
void	to_json (json &j) const override
double	operator() (const Particle &particle_a, const Particle &particle_b, const double squared_distance, const Point &b_towards_a={0, 0, 0}) const override
	Pair energy between two particles. More...
Public Member Functions inherited from Faunus::pairpotential::PairPotential
virtual Point	force (const Particle &a, const Particle &b, double squared_distance, const Point &b_towards_a) const
	Force on particle a due to particle b. More...

Additional Inherited Members
Public Attributes inherited from Faunus::pairpotential::PairPotential
std::string	name
	unique name per polymorphic call; used in FunctorPotential::combinePairPotentials
std::string	cite
	Typically a short-doi litterature reference.
bool	isotropic = true
	true if pair-potential is independent of particle orientation
std::function< double(const Particle &)>	selfEnergy = nullptr
	self energy of particle (kT)
Protected Member Functions inherited from Faunus::pairpotential::PairPotential
	PairPotential (std::string name=std::string(), std::string cite=std::string(), bool isotropic=true)
Protected Attributes inherited from Faunus::pairpotential::FunctorPotential
PairMatrix< EnergyFunctor, true >	umatrix

Detailed Description

Splined pair potentials.

This maintains a species x species matrix as in FunctorPotential but with splined pair potentials. This avoids the functor lookup and renders all potentials roughly the same speed.

The spline range is automatically detected based on user-defined energy thresholds. If below the range, the default behavior is to return the EXACT energy, while if above ZERO is returned.

Todo:

Add force

Member Function Documentation

operator()()

double Faunus::pairpotential::SplinedPotential::operator() ( const Particle &  particle_a, const Particle &  particle_b, double  squared_distance, [[maybe_unused] ] const Point &  b_towards_a  ) const

inlineoverride

Policies:

1. return splined potential if rmin>r<rmax
2. return zero if r>=rmax
3. return infinity if r<=rmin AND hardsphere_repulsion has been set to true
4. return exact energy if r<=rmin

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

• src/potentials.h
• src/potentials.cpp