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

Collaboration diagram for BondPotential:

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Public Member Functions
	BondPotential ()
	Default constructor for BondPotential.

	BondPotential (std::array< std::size_t, 2 > identifiers, BondType type, std::vector< double > vector_parameters)

	BondPotential (std::array< std::size_t, 2 > identifiers, const BondType type)
	Constructs a BondPotential with specified type and bond IDs.

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

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

double	generateBondLength (RandomNumber &random, double beta) const

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

std::tuple< double, std::array< double3, 2 >, double3x3 >	potentialEnergyGradientStrain (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 bond.

BondType	type { BondType::None }
	The type of bond potential.

std::array< double, maximumNumberOfBondParameters >	parameters
	Parameters associated with the bond potential.

Static Public Attributes
static std::array< std::size_t, 12 >	numberOfBondParameters {0, 1, 2, 1, 3, 2, 2, 3, 3, 4, 4, 2}
	Number of parameters required for each bond type.

static std::map< std::string, BondType >	definitionForString
	Mapping of bond type strings to BondType enums.

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

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

Detailed Description

Represents a bond potential between two particles.

The BondPotential struct encapsulates the type of bond and associated parameters between two particles. It includes versioning for serialization, bond type, identifiers of bonded particles, and bond parameters.

Constructor & Destructor Documentation

◆ BondPotential() [1/2]

BondPotential::BondPotential ( )

inline

Default constructor for BondPotential.

Initializes a BondPotential object with Undefined bond type and zeroed bond IDs.

◆ BondPotential() [2/2]

BondPotential::BondPotential	(	std::array< std::size_t, 2 >	identifiers,
		const BondType	type
	)

inline

Constructs a BondPotential with specified type and bond IDs.

Parameters

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

Member Function Documentation

◆ print()

std::string BondPotential::print ( ) const

Generates a string representation of the bond potential.

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

Returns: A string describing the bond potential.

Member Data Documentation

◆ definitionForString

std::map<std::string, BondType> BondPotential::definitionForString

inlinestatic

Initial value:

{
      {"NONE", BondType::None},
      {"FIXED", BondType::Fixed},
      {"HARMONIC", BondType::Harmonic},
      {"CORE_SHELL_SPRING", BondType::CoreShellSpring},
      {"MORSE", BondType::Morse},
      {"LJ_12_6", BondType::LJ_12_6},
      {"LENNARD_JONES", BondType::LennardJones},
      {"BUCKINGHAM", BondType::Buckingham},
      {"RESTRAINED_HARMONIC", BondType::RestrainedHarmonic},
      {"QUARTIC", BondType::Quartic},
      {"CFF_QUARTIC", BondType::CFF_Quartic},
      {"MM3", BondType::MM3}}

Mapping of bond type strings to BondType enums.

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

◆ numberOfBondParameters

std::array<std::size_t, 12> BondPotential::numberOfBondParameters {0, 1, 2, 1, 3, 2, 2, 3, 3, 4, 4, 2}

inlinestatic

Number of parameters required for each bond type.

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

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

src/raspakit/potentials/intramolecular/bond_potential.ixx

Public Member Functions

Public Attributes

Static Public Attributes

Friends