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

Collaboration diagram for BendPotential:

[legend]

Public Member Functions
	BendPotential ()
	Default constructor for BendPotential.

	BendPotential (std::array< std::size_t, 3 > identifiers, BendType type, std::vector< double > vector_parameters)

	BendPotential (std::array< std::size_t, 3 > identifiers, const BendType type)
	Constructs a BendPotential with specified type and bend IDs.

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

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

double	generateBendAngle (RandomNumber &random, double beta) const

double	calculateEnergy (const double3 &posA, const double3 &posB, const double3 &posc, const std::optional< const double3 > &posD) const

std::tuple< double, std::array< double3, 3 >, double3x3 >	potentialEnergyGradientStrain (const double3 &posA, const double3 &posB, const double3 &posC) const

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

std::array< std::size_t, 3 >	identifiers
	Identifiers of the two particles forming the bend.

BendType	type
	The type of bend potential.

std::array< double, maximumNumberOfBendParameters >	parameters
	Parameters associated with the bend potential.

Static Public Attributes
static std::array< std::size_t, 11 >	numberOfBendParameters {1, 2, 2, 4, 4, 2, 3, 3, 1, 2, 2}
	Number of parameters required for each bend type.

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

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

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

Detailed Description

Represents a bend potential between two particles.

The BendPotential struct encapsulates the type of bend and associated parameters between two particles. It includes versioning for serialization, bend type, identifiers of bended particles, and bend parameters.

Constructor & Destructor Documentation

◆ BendPotential() [1/2]

BendPotential::BendPotential ( )

inline

Default constructor for BendPotential.

Initializes a BendPotential object with Undefined bend type and zeroed bend IDs.

◆ BendPotential() [2/2]

BendPotential::BendPotential	(	std::array< std::size_t, 3 >	identifiers,
		const BendType	type
	)

inline

Constructs a BendPotential with specified type and bend IDs.

Parameters

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

Member Function Documentation

◆ print()

std::string BendPotential::print ( ) const

Generates a string representation of the bend potential.

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

Returns: A string describing the bend potential.

Member Data Documentation

◆ definitionForString

std::map<std::string, BendType, caseInsensitiveComparator> BendPotential::definitionForString

inlinestatic

Initial value:

{
      {"RIGID", BendType::Rigid},
      {"FIXED", BendType::Fixed},
      {"HARMONIC", BendType::Harmonic},
      {"CORE_SHELL", BendType::CoreShell},
      {"QUARTIC", BendType::Quartic},
      {"CFF_QUARTIC", BendType::CFF_Quartic},
      {"HARMONIC_COSINE", BendType::HarmonicCosine},
      {"COSINE", BendType::Cosine},
      {"TAFIPOLSKY", BendType::Tafipolsky},
      {"MM3", BendType::MM3},
      {"MM3_INPLANE", BendType::MM3_inplane}}

Mapping of bend type strings to BendType enums.

A static map that associates bend type names with their corresponding BendType enumeration values.

◆ numberOfBendParameters

std::array<std::size_t, 11> BendPotential::numberOfBendParameters {1, 2, 2, 4, 4, 2, 3, 3, 1, 2, 2}

inlinestatic

Number of parameters required for each bend type.

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

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

src/raspakit/potentials/intramolecular/bend_potential.ixx

Public Member Functions

Public Attributes

Static Public Attributes

Friends