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

Collaboration diagram for BondBondPotential:

[legend]

Public Member Functions
	BondBondPotential ()
	Default constructor for BondBondPotential.

	BondBondPotential (std::array< std::size_t, 3 > identifiers, BondBondType type, std::vector< double > vector_parameters)

	BondBondPotential (std::array< std::size_t, 3 > identifiers, const BondBondType type)
	Constructs a BondBondPotential with specified type and bond_bond IDs.

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

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

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

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

std::array< std::size_t, 3 >	identifiers
	Identifiers of the two particles forming the bond_bond.

BondBondType	type
	The type of bond_bond potential.

std::array< double, maximumNumberOfBondBondParameters >	parameters
	Parameters associated with the bond_bond potential.

Static Public Attributes
static std::array< std::size_t, 2 >	numberOfBondBondParameters {3, 3}
	Number of parameters required for each bond_bond type.

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

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

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

Detailed Description

Represents a bond_bond potential between two particles.

The BondBondPotential struct encapsulates the type of bond_bond and associated parameters between two particles. It includes versioning for serialization, bond_bond type, identifiers of bond_bonded particles, and bond_bond parameters.

Constructor & Destructor Documentation

◆ BondBondPotential() [1/2]

BondBondPotential::BondBondPotential ( )

inline

Default constructor for BondBondPotential.

Initializes a BondBondPotential object with Undefined bond_bond type and zeroed bond_bond IDs.

◆ BondBondPotential() [2/2]

BondBondPotential::BondBondPotential	(	std::array< std::size_t, 3 >	identifiers,
		const BondBondType	type
	)

inline

Constructs a BondBondPotential with specified type and bond_bond IDs.

Parameters

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

Member Function Documentation

◆ print()

std::string BondBondPotential::print ( ) const

Generates a string representation of the bond_bond potential.

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

Returns: A string describing the bond_bond potential.

Member Data Documentation

◆ definitionForString

std::map<std::string, BondBondType, caseInsensitiveComparator> BondBondPotential::definitionForString

inlinestatic

Initial value:

{

{"CVFF", BondBondType::CVFF}, {"CFF", BondBondType::CFF}}

Mapping of bond_bond type strings to BondBondType enums.

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

◆ numberOfBondBondParameters

std::array<std::size_t, 2> BondBondPotential::numberOfBondBondParameters {3, 3}

inlinestatic

Number of parameters required for each bond_bond type.

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

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

src/raspakit/potentials/intramolecular/bond_bond_potential.ixx

Public Member Functions

Public Attributes

Static Public Attributes

Friends