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

Collaboration diagram for BendTorsionPotential:

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Public Member Functions
	BendTorsionPotential ()
	Default constructor for BendTorsionPotential.

	BendTorsionPotential (std::array< std::size_t, 4 > identifiers, BendTorsionType type, std::vector< double > vector_parameters)

	BendTorsionPotential (std::array< std::size_t, 4 > identifiers, const BendTorsionType type)
	Constructs a BendTorsionPotential with specified type and bend_torsion IDs.

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

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

BendTorsionType	type
	The type of bend_torsion potential.

std::array< double, maximumNumberOfBendTorsionParameters >	parameters
	Parameters associated with the bend_torsion potential.

Static Public Attributes
static std::array< std::size_t, 8 >	numberOfBendTorsionParameters {3, 3, 3, 3, 3, 3, 3, 3}
	Number of parameters required for each bend_torsion type.

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

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

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

Detailed Description

Represents a bend_torsion potential between two particles.

The BendTorsionPotential struct encapsulates the type of bend_torsion and associated parameters between two particles. It includes versioning for serialization, bend_torsion type, identifiers of bend_torsioned particles, and bend_torsion parameters.

Constructor & Destructor Documentation

◆ BendTorsionPotential() [1/2]

BendTorsionPotential::BendTorsionPotential ( )

inline

Default constructor for BendTorsionPotential.

Initializes a BendTorsionPotential object with Undefined bend_torsion type and zeroed bend_torsion IDs.

◆ BendTorsionPotential() [2/2]

BendTorsionPotential::BendTorsionPotential	(	std::array< std::size_t, 4 >	identifiers,
		const BendTorsionType	type
	)

inline

Constructs a BendTorsionPotential with specified type and bend_torsion IDs.

Parameters

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

Member Function Documentation

◆ print()

std::string BendTorsionPotential::print ( ) const

Generates a string representation of the bend_torsion potential.

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

Returns: A string describing the bend_torsion potential.

Member Data Documentation

◆ definitionForString

std::map<std::string, BendTorsionType, caseInsensitiveComparator> BendTorsionPotential::definitionForString

inlinestatic

Initial value:

{
      {"SMOOTHED", BendTorsionType::Smoothed},          {"SMOOTHED_THREE_COSINE", BendTorsionType::SmoothedThreeCosine},
      {"NICHOLAS", BendTorsionType::Nicholas},          {"CFF", BendTorsionType::CFF},
      {"SMOOTHED_CFF", BendTorsionType::SmoothedCFF},   {"SMOOTHED_CFF2", BendTorsionType::SmoothedCFF2},
      {"SMOOTHED_CFF2", BendTorsionType::SmoothedCFF3}, {"CVFF", BendTorsionType::CVFF}}

Mapping of bend_torsion type strings to BendTorsionType enums.

A static map that associates bend_torsion type names with their corresponding BendTorsionType enumeration values.

◆ numberOfBendTorsionParameters

std::array<std::size_t, 8> BendTorsionPotential::numberOfBendTorsionParameters {3, 3, 3, 3, 3, 3, 3, 3}

inlinestatic

Number of parameters required for each bend_torsion type.

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

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

src/raspakit/potentials/intramolecular/bend_torsion_potential.ixx

Public Member Functions

Public Attributes

Static Public Attributes

Friends