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

Collaboration diagram for BendBendPotential:

[legend]

Public Member Functions
	BendBendPotential ()
	Default constructor for BendBendPotential.

	BendBendPotential (std::array< std::size_t, 4 > identifiers, BendBendType type, std::vector< double > vector_parameters)

	BendBendPotential (std::array< std::size_t, 4 > identifiers, const BendBendType type)
	Constructs a BendBendPotential with specified type and bend_bend IDs.

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

std::string	print () const
	Generates a string representation of the bend_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 bend_bend.

BendBendType	type
	The type of bend_bend potential.

std::array< double, maximumNumberOfBendBendParameters >	parameters
	Parameters associated with the bend_bend potential.

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

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

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

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

Detailed Description

Represents a bend_bend potential between two particles.

The BendBendPotential struct encapsulates the type of bend_bend and associated parameters between two particles. It includes versioning for serialization, bend_bend type, identifiers of bend_bended particles, and bend_bend parameters.

Constructor & Destructor Documentation

◆ BendBendPotential() [1/2]

BendBendPotential::BendBendPotential ( )

inline

Default constructor for BendBendPotential.

Initializes a BendBendPotential object with Undefined bend_bend type and zeroed bend_bend IDs.

◆ BendBendPotential() [2/2]

BendBendPotential::BendBendPotential	(	std::array< std::size_t, 4 >	identifiers,
		const BendBendType	type
	)

inline

Constructs a BendBendPotential with specified type and bend_bend IDs.

Parameters

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

Member Function Documentation

◆ print()

std::string BendBendPotential::print ( ) const

Generates a string representation of the bend_bend potential.

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

Returns: A string describing the bend_bend potential.

Member Data Documentation

◆ definitionForString

std::map<std::string, BendBendType, caseInsensitiveComparator> BendBendPotential::definitionForString

inlinestatic

Initial value:

{

{"CVFF", BendBendType::CVFF}, {"CFF", BendBendType::CFF}, {"MM3", BendBendType::MM3}}

Mapping of bend_bend type strings to BendBendType enums.

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

◆ numberOfBendBendParameters

std::array<std::size_t, 3> BendBendPotential::numberOfBendBendParameters {3, 3, 3}

inlinestatic

Number of parameters required for each bend_bend type.

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

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

src/raspakit/potentials/intramolecular/bend_bend_potential.ixx

Public Member Functions

Public Attributes

Static Public Attributes

Friends