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

Collaboration diagram for BondBendPotential:

[legend]

Public Member Functions
	BondBendPotential ()
	Default constructor for BondBendPotential.

	BondBendPotential (std::array< std::size_t, 4 > identifiers, BondBendType type, std::vector< double > vector_parameters)

	BondBendPotential (std::array< std::size_t, 4 > identifiers, const BondBendType type)
	Constructs a BondBendPotential with specified type and bond_bend IDs.

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

std::string	print () const
	Generates a string representation of the bond_bend 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_bend.

BondBendType	type
	The type of bond_bend potential.

std::array< double, maximumNumberOfBondBendParameters >	parameters
	Parameters associated with the bond_bend potential.

Static Public Attributes
static std::array< std::size_t, 7 >	numberOfBondBendParameters {5, 5, 4, 3, 4, 4, 4}
	Number of parameters required for each bond_bend type.

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

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

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

Detailed Description

Represents a bond_bend potential between two particles.

The BondBendPotential struct encapsulates the type of bond_bend and associated parameters between two particles. It includes versioning for serialization, bond_bend type, identifiers of bond_bended particles, and bond_bend parameters.

Constructor & Destructor Documentation

◆ BondBendPotential() [1/2]

BondBendPotential::BondBendPotential ( )

inline

Default constructor for BondBendPotential.

Initializes a BondBendPotential object with Undefined bond_bend type and zeroed bond_bend IDs.

◆ BondBendPotential() [2/2]

BondBendPotential::BondBendPotential	(	std::array< std::size_t, 4 >	identifiers,
		const BondBendType	type
	)

inline

Constructs a BondBendPotential with specified type and bond_bend IDs.

Parameters

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

Member Function Documentation

◆ print()

std::string BondBendPotential::print ( ) const

Generates a string representation of the bond_bend potential.

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

Returns: A string describing the bond_bend potential.

Member Data Documentation

◆ definitionForString

std::map<std::string, BondBendType, caseInsensitiveComparator> BondBendPotential::definitionForString

inlinestatic

Initial value:

{
      {"CVFF", BondBendType::CVFF},
      {"CFF", BondBendType::CFF},
      {"MM3", BondBendType::MM3},
      {"TRUNCATED_HARMONIC", BondBendType::TruncatedHarmonic},
      {"SCREENED_HARMONIC", BondBendType::ScreenedHarmonic},
      {"SCREENED_VESSAL", BondBendType::ScreenedVessal},
      {"TRUNCATED_VESSAL", BondBendType::TruncatedVessal}}

Mapping of bond_bend type strings to BondBendType enums.

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

◆ numberOfBondBendParameters

std::array<std::size_t, 7> BondBendPotential::numberOfBondBendParameters {5, 5, 4, 3, 4, 4, 4}

inlinestatic

Number of parameters required for each bond_bend type.

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

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

src/raspakit/potentials/intramolecular/bond_bend_potential.ixx

Public Member Functions

Public Attributes

Static Public Attributes

Friends