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

Collaboration diagram for UreyBradleyPotential:

[legend]

Public Member Functions
	UreyBradleyPotential ()
	Default constructor for UreyBradleyPotential.

	UreyBradleyPotential (std::array< std::size_t, 2 > identifiers, UreyBradleyType type, std::vector< double > vector_parameters)

	UreyBradleyPotential (std::array< std::size_t, 2 > identifiers, const UreyBradleyType type)
	Constructs a UreyBradleyPotential with specified type and ureyBradley IDs.

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

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

double	generateUreyBradleyLength (RandomNumber &random, double beta) const

double	calculateEnergy (const double3 &posA, const double3 &posB) const

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

std::array< std::size_t, 2 >	identifiers
	Identifiers of the two particles forming the ureyBradley.

UreyBradleyType	type
	The type of ureyBradley potential.

std::array< double, maximumNumberOfUreyBradleyParameters >	parameters
	Parameters associated with the ureyBradley potential.

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

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

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

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

Detailed Description

Represents a ureyBradley potential between two particles.

The UreyBradleyPotential struct encapsulates the type of ureyBradley and associated parameters between two particles. It includes versioning for serialization, ureyBradley type, identifiers of ureyBradleyed particles, and ureyBradley parameters.

Constructor & Destructor Documentation

◆ UreyBradleyPotential() [1/2]

UreyBradleyPotential::UreyBradleyPotential ( )

inline

Default constructor for UreyBradleyPotential.

Initializes a UreyBradleyPotential object with Undefined ureyBradley type and zeroed ureyBradley IDs.

◆ UreyBradleyPotential() [2/2]

UreyBradleyPotential::UreyBradleyPotential	(	std::array< std::size_t, 2 >	identifiers,
		const UreyBradleyType	type
	)

inline

Constructs a UreyBradleyPotential with specified type and ureyBradley IDs.

Parameters

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

Member Function Documentation

◆ print()

std::string UreyBradleyPotential::print ( ) const

Generates a string representation of the ureyBradley potential.

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

Returns: A string describing the ureyBradley potential.

Member Data Documentation

◆ definitionForString

std::map<std::string, UreyBradleyType, caseInsensitiveComparator> UreyBradleyPotential::definitionForString

inlinestatic

Initial value:

{
      {"FIXED", UreyBradleyType::Fixed},
      {"HARMONIC", UreyBradleyType::Harmonic},
      {"CORE_SHELL_SPRING", UreyBradleyType::CoreShellSpring},
      {"MORSE", UreyBradleyType::Morse},
      {"LJ_12_6", UreyBradleyType::LJ_12_6},
      {"LENNARD_JONES", UreyBradleyType::LennardJones},
      {"BUCKINGHAM", UreyBradleyType::Buckingham},
      {"RESTRAINED_HARMONIC", UreyBradleyType::RestrainedHarmonic},
      {"QUARTIC", UreyBradleyType::Quartic},
      {"CFF_QUARTIC", UreyBradleyType::CFF_Quartic},
      {"MM3", UreyBradleyType::MM3}}

Mapping of ureyBradley type strings to UreyBradleyType enums.

A static map that associates ureyBradley type names with their corresponding UreyBradleyType enumeration values.

◆ numberOfUreyBradleyParameters

std::array<std::size_t, 11> UreyBradleyPotential::numberOfUreyBradleyParameters {1, 2, 1, 3, 2, 2, 3, 3, 4, 4, 2}

inlinestatic

Number of parameters required for each ureyBradley type.

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

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

src/raspakit/potentials/intramolecular/urey_bradley_potential.ixx

Public Member Functions

Public Attributes

Static Public Attributes

Friends