Namespace for particle pair-potentials. More...

Classes
class	AshbaughHatch
	Ashbaugh-Hatch pair potential. More...

struct	BondData
	Base class for bonded potentials. More...

class	CigarWithCigar
	Template for interactions between patchy sphero-cylinders (PSCs) interactions. More...

class	CigarWithSphere
	Pair potential between a patchy sphero-cylinder (first particle) and a sphere (second particle) More...

struct	CombinedPairPotential
	Statically combines two pair potentials at compile-time. More...

class	CompleteCigarPotential
	Set pair potential between cigar-cigar, sphere-sphere, cigar-sphere. More...

class	CosAttract
	Cosine attraction. More...

class	CosAttractMixed
	Cosine attraction using combination rules (Eq. More...

class	Coulomb
	Plain Coulomb potential. More...

struct	CustomInteractionData
	Data for a custom (heterogeneous) interaction between two given atom types. More...

class	CustomPairPotential
	Custom pair-potential taking math. More...

class	DipoleDipole

class	FENE
	Finite Extensible Nonlinear Elastic (FENE) potential. More...

struct	FENEBond
	FENE bond. More...

struct	FENEWCABond
	FENE+WCA bond. More...

class	FunctorPotential
	Arbitrary potentials for specific atom types. More...

struct	GromosTorsion
	Gromos torsion. More...

class	HardSphere
	Hardsphere potential. More...

class	HardSpheroCylinder
	Hard-sphere pair potential for spherocylinders. More...

struct	HarmonicBond
	Harmonic Bond. More...

struct	HarmonicDihedral
	Harmonic dihedral. More...

struct	HarmonicTorsion
	Harmonic torsion. More...

class	Hertz
	Hertz potential. More...

class	LennardJones
	Lennard-Jones potential with an arbitrary combination rule. More...

class	MixerPairPotentialBase
	A common ancestor for potentials that use parameter matrices computed from atomic properties and/or custom atom pair properties. More...

class	Multipole
	Multipole interactions. More...

class	NewCoulombGalore
	Wrapper for external CoulombGalore library. More...

class	PairMixer
	Exception for handling pair potential initialization. More...

class	PairPotential
	Base for all pair-potentials. More...

struct	PeriodicDihedral
	Periodic dihedral. More...

class	Polarizability
	Charge-nonpolar pair interaction. More...

class	RepulsionR3

class	SASApotential
	Pairwise SASA potential calculating the surface area of inter-secting spheres. More...

class	SplinedPotential
	Splined pair potentials. More...

class	SquareWell
	Square-well potential. More...

struct	TorsionData

class	WeeksChandlerAndersen
	Weeks-Chandler-Andersen pair potential. More...

Typedefs
using	PrimitiveModel = CombinedPairPotential< Coulomb, HardSphere >
	Primitive model of electrolytes.

using	PrimitiveModelWCA = CombinedPairPotential< Coulomb, WeeksChandlerAndersen >

using	CigarCosAttractWCA = CompleteCigarPotential< CosAttractMixed, WeeksChandlerAndersen >

using	TPairMatrix = Eigen::MatrixXd
	type of a matrix containing pair potential coefficients

using	TPairMatrixPtr = std::shared_ptr< TPairMatrix >

using	TExtractorFunc = std::function< double(const InteractionData &)>
	type of a function extracting a potential coefficient from the InteractionData, e.g., sigma or eps

using	TCombinatorFunc = std::function< double(double, double)>
	type of a function defining a combination rule of a heterogeneous pair interaction

using	TModifierFunc = std::function< double(double)>
	type of a function modifying combinator's output

Enumerations
enum	CombinationRuleType { UNDEFINED, ARITHMETIC, GEOMETRIC, LORENTZ_BERTHELOT }
	Known named combination rules for parameters of pair potential interaction. More...

Functions
void	to_json (Faunus::json &j, const std::shared_ptr< const BondData > &bond)

void	to_json (Faunus::json &j, const BondData &bond)

void	from_json (const json &j, std::shared_ptr< BondData > &bond)

	TEST_SUITE_BEGIN ("Bonds")

	TEST_CASE ("[Faunus] BondData")

	TEST_SUITE_END ()

constexpr unsigned int	factorial (unsigned int n)
	Returns the factorial of 'n'. More...

	TEST_CASE ("[Faunus] Factorial")

void	dipoleDipoleQ2Help_3 (double &a3, double &b3, double q)
	Help-function for `sfQpotential` using order 3.

void	dipoleDipoleQ2Help_4 (double &a4, double &b4, double q)
	Help-function for `sfQpotential` using order 4.

double	dipoleDipoleQ2Help (double q, int l=0, int P=300, bool a=true)
	Help-function for `sfQ0potential`.

double	qPochhammerSymbol (double q, int k=1, int P=300)
	Help-function for the q-potential in class CoulombGalore. More...

	TEST_CASE ("[Faunus] qPochhammerSymbol")

	TEST_CASE ("[Faunus] PairMixer")

void	from_json (const json &j, CustomInteractionData &c)

void	to_json (json &j, const CustomInteractionData &interaction)

void	from_json (const json &j, std::vector< CustomInteractionData > &interactions)

void	to_json (json &j, const PairPotential &base)
	Serialize any pair potential to json.

void	from_json (const json &j, PairPotential &base)
	Serialize any pair potential from json.

	TEST_CASE ("[Faunus] CosAttract")

	TEST_CASE ("[Faunus] SASApotential")

	TEST_CASE ("[Faunus] CustomPairPotential")

	TEST_CASE ("[Faunus] LennardJones")

	TEST_CASE ("[Faunus] AshbaughHatch")

	TEST_CASE ("[Faunus] HardSphere")

	TEST_CASE ("[Faunus] Hertz")

	TEST_CASE ("[Faunus] SquareWell")

	TEST_CASE ("[Faunus] FunctorPotential")

	TEST_CASE ("[Faunus] NewCoulombGalore")

	TEST_CASE ("[Faunus] Dipole-dipole interactions")

	TEST_CASE ("[Faunus] WeeksChandlerAndersen")

template<RequirePairPotential T>
auto	makePairPotential (const json &j)
	Convenience function to generate a pair potential initialized from JSON object.

	TEST_CASE ("[Faunus] CigarWithCigar")

Variables
template<class T >
concept	RequirePairPotential = std::derived_from<T, pairpotential::PairPotential>
	Concept matching a particle pair potential derived from `Potential::PairPotentialBase`

Detailed Description

Namespace for particle pair-potentials.

Enumeration Type Documentation

◆ CombinationRuleType

enum Faunus::pairpotential::CombinationRuleType

strong

Known named combination rules for parameters of pair potential interaction.

When adding a new one, add a json mapping. Also consider appending the PairMixer::getCombinator() method to recognize the new rule.

Function Documentation

◆ factorial()

constexpr unsigned int Faunus::pairpotential::factorial ( unsigned int n )

Returns the factorial of 'n'.

Note that 'n' must be positive semidefinite.

Note: Calculated at compile time and thus have no run-time overhead.

◆ qPochhammerSymbol()

double Faunus::pairpotential::qPochhammerSymbol	(	double	q,
		int	k = `1`,
		int	P = `300`
	)

inline

Help-function for the q-potential in class CoulombGalore.

More information here: http://mathworld.wolfram.com/q-PochhammerSymbol.html P = 300 gives an error of about 10^-17 for k < 4

Classes

Typedefs

Enumerations