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

Collaboration diagram for OutOfPlaneBendPotential:

[legend]

Public Member Functions
	OutOfPlaneBendPotential ()
	Default constructor for OutOfPlaneBendPotential.

	OutOfPlaneBendPotential (std::array< std::size_t, 4 > identifiers, OutOfPlaneBendType type, std::vector< double > vector_parameters)

	OutOfPlaneBendPotential (std::array< std::size_t, 4 > identifiers, const OutOfPlaneBendType type)
	Constructs a OutOfPlaneBendPotential with specified type and out_of_plane_bend IDs.

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

std::string	print () const
	Generates a string representation of the out_of_plane_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 out_of_plane_bend.

OutOfPlaneBendType	type
	The type of out_of_plane_bend potential.

std::array< double, maximumNumberOfOutOfPlaneBendParameters >	parameters
	Parameters associated with the out_of_plane_bend potential.

Static Public Attributes
static std::array< std::size_t, 1 >	numberOfOutOfPlaneBendParameters {2}
	Number of parameters required for each out_of_plane_bend type.

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

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

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

Detailed Description

Represents a out_of_plane_bend potential between two particles.

The OutOfPlaneBendPotential struct encapsulates the type of out_of_plane_bend and associated parameters between two particles. It includes versioning for serialization, out_of_plane_bend type, identifiers of out_of_plane_bended particles, and out_of_plane_bend parameters.

Constructor & Destructor Documentation

◆ OutOfPlaneBendPotential() [1/2]

OutOfPlaneBendPotential::OutOfPlaneBendPotential ( )

inline

Default constructor for OutOfPlaneBendPotential.

Initializes a OutOfPlaneBendPotential object with Undefined out_of_plane_bend type and zeroed out_of_plane_bend IDs.

◆ OutOfPlaneBendPotential() [2/2]

OutOfPlaneBendPotential::OutOfPlaneBendPotential	(	std::array< std::size_t, 4 >	identifiers,
		const OutOfPlaneBendType	type
	)

inline

Constructs a OutOfPlaneBendPotential with specified type and out_of_plane_bend IDs.

Parameters

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

Member Function Documentation

◆ print()

std::string OutOfPlaneBendPotential::print ( ) const

Generates a string representation of the out_of_plane_bend potential.

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

Returns: A string describing the out_of_plane_bend potential.

Member Data Documentation

◆ definitionForString

std::map<std::string, OutOfPlaneBendType, caseInsensitiveComparator> OutOfPlaneBendPotential::definitionForString

inlinestatic

Initial value:

{

{"HARMONIC", OutOfPlaneBendType::Harmonic}}

Mapping of out_of_plane_bend type strings to OutOfPlaneBendType enums.

A static map that associates out_of_plane_bend type names with their corresponding OutOfPlaneBendType enumeration values.

◆ numberOfOutOfPlaneBendParameters

std::array<std::size_t, 1> OutOfPlaneBendPotential::numberOfOutOfPlaneBendParameters {2}

inlinestatic

Number of parameters required for each out_of_plane_bend type.

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

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

src/raspakit/potentials/intramolecular/out_of_plane_potential.ixx

Public Member Functions

Public Attributes

Static Public Attributes

Friends