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

Collaboration diagram for InversionBendPotential:

[legend]

Public Member Functions
	InversionBendPotential ()
	Default constructor for InversionBendPotential.

	InversionBendPotential (std::array< std::size_t, 4 > identifiers, InversionBendType type, std::vector< double > vector_parameters)

	InversionBendPotential (std::array< std::size_t, 4 > identifiers, const InversionBendType type)
	Constructs a InversionBendPotential with specified type and inversion_bend IDs.

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

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

InversionBendType	type
	The type of inversion_bend potential.

std::array< double, maximumNumberOfInversionBendParameters >	parameters
	Parameters associated with the inversion_bend potential.

Static Public Attributes
static std::array< std::size_t, 7 >	numberOfInversionBendParameters {2, 2, 1, 2, 2, 1, 2}
	Number of parameters required for each inversion_bend type.

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

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

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

Detailed Description

Represents a inversion_bend potential between two particles.

The InversionBendPotential struct encapsulates the type of inversion_bend and associated parameters between two particles. It includes versioning for serialization, inversion_bend type, identifiers of inversion_bended particles, and inversion_bend parameters.

Constructor & Destructor Documentation

◆ InversionBendPotential() [1/2]

InversionBendPotential::InversionBendPotential ( )

inline

Default constructor for InversionBendPotential.

Initializes a InversionBendPotential object with Undefined inversion_bend type and zeroed inversion_bend IDs.

◆ InversionBendPotential() [2/2]

InversionBendPotential::InversionBendPotential	(	std::array< std::size_t, 4 >	identifiers,
		const InversionBendType	type
	)

inline

Constructs a InversionBendPotential with specified type and inversion_bend IDs.

Parameters

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

Member Function Documentation

◆ print()

std::string InversionBendPotential::print ( ) const

Generates a string representation of the inversion_bend potential.

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

Returns: A string describing the inversion_bend potential.

Member Data Documentation

◆ definitionForString

std::map<std::string, InversionBendType, caseInsensitiveComparator> InversionBendPotential::definitionForString

inlinestatic

Initial value:

{
      {"HARMONIC", InversionBendType::Harmonic},
      {"HARMONIC_COSINE", InversionBendType::HarmonicCosine},
      {"PLANAR", InversionBendType::Planar},
      {"HARMONIC2", InversionBendType::Harmonic2},
      {"HARMONIC_COSINE2", InversionBendType::HarmonicCosine2},
      {"PLANAR2", InversionBendType::Planar2},
      {"MM3", InversionBendType::MM3}}

Mapping of inversion_bend type strings to InversionBendType enums.

A static map that associates inversion_bend type names with their corresponding InversionBendType enumeration values.

◆ numberOfInversionBendParameters

std::array<std::size_t, 7> InversionBendPotential::numberOfInversionBendParameters {2, 2, 1, 2, 2, 1, 2}

inlinestatic

Number of parameters required for each inversion_bend type.

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

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

src/raspakit/potentials/intramolecular/inversion_bend_potential.ixx

Public Member Functions

Public Attributes

Static Public Attributes

Friends