Represents a vanDerWaals potential between two particles. More...

Collaboration diagram for VanDerWaalsPotential:

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Public Member Functions
	VanDerWaalsPotential ()
	Default constructor for vanDerWaalsPotential.

	VanDerWaalsPotential (std::array< std::size_t, 2 > identifiers, VanDerWaalsType type, std::vector< double > vector_parameters, double shift, double scaling)

	VanDerWaalsPotential (std::array< std::size_t, 2 > identifiers, const VanDerWaalsType type)
	Constructs a vanDerWaalsPotential with specified type and vanDerWaals IDs.

bool	operator== (VanDerWaalsPotential const &) const =default

std::string	print () const
	Generates a string representation of the vanDerWaals potential.

double	calculateEnergy (const double3 &posA, const double3 &posB) const

Public Attributes
std::uint64_t	versionNumber {1}
	Version number for serialization.

std::array< std::size_t, 2 >	identifiers
	Identifiers of the two particles forming the vanDerWaals.

VanDerWaalsType	type
	The type of vanDerWaals potential.

double	shift

double	scaling

std::array< double, maximumNumberOfVanDerWaalsParameters >	parameters
	Parameters associated with the vanDerWaals potential.

Static Public Attributes
static std::array< std::size_t, 2 >	numberOfVanDerWaalsParameters {2}
	Number of parameters required for each vanDerWaals type.

static std::map< std::string, VanDerWaalsType, caseInsensitiveComparator >	definitionForString
	Mapping of vanDerWaals type strings to type enums.

Friends
Archive< std::ofstream > &	operator<< (Archive< std::ofstream > &archive, const VanDerWaalsPotential &b)

Archive< std::ifstream > &	operator>> (Archive< std::ifstream > &archive, VanDerWaalsPotential &b)

Detailed Description

Represents a vanDerWaals potential between two particles.

The vanDerWaalsPotential struct encapsulates the type of vanDerWaals and associated parameters between two particles. It includes versioning for serialization, vanDerWaals type, identifiers of vanDerWaalsed particles, and vanDerWaals parameters.

Constructor & Destructor Documentation

◆ VanDerWaalsPotential() [1/2]

VanDerWaalsPotential::VanDerWaalsPotential ( )

inline

Default constructor for vanDerWaalsPotential.

Initializes a vanDerWaalsPotential object with Undefined vanDerWaals type and zeroed vanDerWaals IDs.

◆ VanDerWaalsPotential() [2/2]

VanDerWaalsPotential::VanDerWaalsPotential	(	std::array< std::size_t, 2 >	identifiers,
		const VanDerWaalsType	type
	)

inline

Constructs a vanDerWaalsPotential with specified type and vanDerWaals IDs.

Parameters

type	The type of vanDerWaals potential.
identifiers	A pair of particle identifiers forming the vanDerWaals.

Member Function Documentation

◆ print()

std::string VanDerWaalsPotential::print ( ) const

Generates a string representation of the vanDerWaals potential.

Provides a formatted string containing vanDerWaals type, particle IDs, and parameters.

Returns: A string describing the vanDerWaals potential.

Member Data Documentation

◆ definitionForString

std::map<std::string, VanDerWaalsType, caseInsensitiveComparator> VanDerWaalsPotential::definitionForString

inlinestatic

Initial value:

{

{"LENNARD_JONES", VanDerWaalsType::LennardJones}}

Mapping of vanDerWaals type strings to type enums.

A static map that associates vanDerWaals type names with their corresponding type enumeration values.

◆ numberOfVanDerWaalsParameters

std::array<std::size_t, 2> VanDerWaalsPotential::numberOfVanDerWaalsParameters {2}

inlinestatic

Number of parameters required for each vanDerWaals type.

A static vector indicating the number of parameters needed for each vanDerWaals type.

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

src/raspakit/potentials/intramolecular/van_der_waals_potential.ixx

Public Member Functions

Public Attributes

Static Public Attributes

Friends