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

Collaboration diagram for BondTorsionPotential:

[legend]

Public Member Functions
	BondTorsionPotential ()
	Default constructor for BondTorsionPotential.

	BondTorsionPotential (std::array< std::size_t, 4 > identifiers, BondTorsionType type, std::vector< double > vector_parameters)

	BondTorsionPotential (std::array< std::size_t, 4 > identifiers, const BondTorsionType type)
	Constructs a BondTorsionPotential with specified type and bond_torsion IDs.

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

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

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

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

std::array< std::size_t, 4 >	identifiers
	Identifiers of the two particles forming the bond_torsion.

BondTorsionType	type
	The type of bond_torsion potential.

std::array< double, maximumNumberOfBondTorsionParameters >	parameters
	Parameters associated with the bond_torsion potential.

Static Public Attributes
static std::array< std::size_t, 1 >	numberOfBondTorsionParameters {4}
	Number of parameters required for each bond_torsion type.

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

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

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

Detailed Description

Represents a bond_torsion potential between two particles.

The BondTorsionPotential struct encapsulates the type of bond_torsion and associated parameters between two particles. It includes versioning for serialization, bond_torsion type, identifiers of bond_torsioned particles, and bond_torsion parameters.

Constructor & Destructor Documentation

◆ BondTorsionPotential() [1/2]

BondTorsionPotential::BondTorsionPotential ( )

inline

Default constructor for BondTorsionPotential.

Initializes a BondTorsionPotential object with Undefined bond_torsion type and zeroed bond_torsion IDs.

◆ BondTorsionPotential() [2/2]

BondTorsionPotential::BondTorsionPotential	(	std::array< std::size_t, 4 >	identifiers,
		const BondTorsionType	type
	)

inline

Constructs a BondTorsionPotential with specified type and bond_torsion IDs.

Parameters

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

Member Function Documentation

◆ print()

std::string BondTorsionPotential::print ( ) const

Generates a string representation of the bond_torsion potential.

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

Returns: A string describing the bond_torsion potential.

Member Data Documentation

◆ definitionForString

std::map<std::string, BondTorsionType, caseInsensitiveComparator> BondTorsionPotential::definitionForString

inlinestatic

Initial value:

{

{"MM3", BondTorsionType::MM3}}

Mapping of bond_torsion type strings to BondTorsionType enums.

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

◆ numberOfBondTorsionParameters

std::array<std::size_t, 1> BondTorsionPotential::numberOfBondTorsionParameters {4}

inlinestatic

Number of parameters required for each bond_torsion type.

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

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

src/raspakit/potentials/intramolecular/bond_torsion_potential.ixx

Public Member Functions

Public Attributes

Static Public Attributes

Friends