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

Collaboration diagram for TorsionPotential:

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Public Member Functions
	TorsionPotential ()
	Default constructor for TorsionPotential.

	TorsionPotential (std::array< std::size_t, 4 > identifiers, TorsionType type, std::vector< double > vector_parameters)

	TorsionPotential (std::array< std::size_t, 4 > identifiers, const TorsionType type)
	Constructs a TorsionPotential with specified type and torsion IDs.

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

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

TorsionType	type
	The type of torsion potential.

std::array< double, maximumNumberOfTorsionParameters >	parameters
	Parameters associated with the torsion potential.

Static Public Attributes
static std::array< std::size_t, 8 >	numberOfTorsionParameters {0, 2, 2, 1, 2, 2, 2, 1}
	Number of parameters required for each torsion type.

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

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

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

Detailed Description

Represents a torsion potential between two particles.

The TorsionPotential struct encapsulates the type of torsion and associated parameters between two particles. It includes versioning for serialization, torsion type, identifiers of torsioned particles, and torsion parameters.

Constructor & Destructor Documentation

◆ TorsionPotential() [1/2]

TorsionPotential::TorsionPotential ( )

inline

Default constructor for TorsionPotential.

Initializes a TorsionPotential object with Undefined torsion type and zeroed torsion IDs.

◆ TorsionPotential() [2/2]

TorsionPotential::TorsionPotential	(	std::array< std::size_t, 4 >	identifiers,
		const TorsionType	type
	)

inline

Constructs a TorsionPotential with specified type and torsion IDs.

Parameters

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

Member Function Documentation

◆ print()

std::string TorsionPotential::print ( ) const

Generates a string representation of the torsion potential.

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

Returns: A string describing the torsion potential.

Member Data Documentation

◆ definitionForString

std::map<std::string, TorsionType, caseInsensitiveComparator> TorsionPotential::definitionForString

inlinestatic

Initial value:

{
      {"Fixed", TorsionType::Fixed},
      {"HARMONIC", TorsionType::Harmonic},
      {"HARMONIC_COSINE", TorsionType::HarmonicCosine},
      {"THREE_COSINE", TorsionType::ThreeCosine},
      {"SIX_COSINE", TorsionType::RyckaertBellemans},
      {"TRAPPE", TorsionType::TraPPE},
      {"TRAPPE_EXTENDED", TorsionType::TraPPE_Extended},
      {"CVFF", TorsionType::CVFF},
      {"CFF", TorsionType::CFF},
      {"CFF2", TorsionType::CFF2},
      {"OPLS", TorsionType::OPLS},
      {"MM3", TorsionType::MM3},
      {"FOURIER_SERIES", TorsionType::FourierSeries},
      {"FOURIER_SERIES2", TorsionType::FourierSeries2}}

Mapping of torsion type strings to TorsionType enums.

A static map that associates torsion type names with their corresponding TorsionType enumeration values.

◆ numberOfTorsionParameters

std::array<std::size_t, 8> TorsionPotential::numberOfTorsionParameters {0, 2, 2, 1, 2, 2, 2, 1}

inlinestatic

Number of parameters required for each torsion type.

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

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

src/raspakit/potentials/intramolecular/torsion_potential.ixx

Public Member Functions

Public Attributes

Static Public Attributes

Friends