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

Collaboration diagram for CoulombPotential:

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Public Member Functions
	CoulombPotential ()
	Default constructor for CoulombPotential.

	CoulombPotential (std::array< std::size_t, 2 > identifiers, CoulombType type, std::vector< double > vector_parameters, double scaling)

	CoulombPotential (std::array< std::size_t, 2 > identifiers, const CoulombType type)
	Constructs a CoulombPotential with specified type and Coulomb IDs.

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

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

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 Coulomb.

CoulombType	type
	The type of Coulomb potential.

double	scaling

std::array< double, maximumNumberOfCoulombParameters >	parameters
	Parameters associated with the Coulomb potential.

Static Public Attributes
static std::array< std::size_t, 1 >	numberOfCoulombParameters {1}
	Number of parameters required for each Coulomb type.

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

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

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

Detailed Description

Represents a Coulomb potential between two particles.

The CoulombPotential struct encapsulates the type of Coulomb and associated parameters between two particles. It includes versioning for serialization, Coulomb type, identifiers of Coulombed particles, and Coulomb parameters.

Constructor & Destructor Documentation

◆ CoulombPotential() [1/2]

CoulombPotential::CoulombPotential ( )

inline

Default constructor for CoulombPotential.

Initializes a CoulombPotential object with Undefined Coulomb type and zeroed Coulomb IDs.

◆ CoulombPotential() [2/2]

CoulombPotential::CoulombPotential	(	std::array< std::size_t, 2 >	identifiers,
		const CoulombType	type
	)

inline

Constructs a CoulombPotential with specified type and Coulomb IDs.

Parameters

CoulombType	The type of Coulomb potential.
CoulombIds	A pair of particle identifiers forming the Coulomb.

Member Function Documentation

◆ print()

std::string CoulombPotential::print ( ) const

Generates a string representation of the Coulomb potential.

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

Returns: A string describing the Coulomb potential.

Member Data Documentation

◆ definitionForString

std::map<std::string, CoulombType, caseInsensitiveComparator> CoulombPotential::definitionForString

inlinestatic

Initial value:

{

{"COULOMB", CoulombType::Coulomb}}

Mapping of Coulomb type strings to CoulombType enums.

A static map that associates Coulomb type names with their corresponding CoulombType enumeration values.

◆ numberOfCoulombParameters

std::array<std::size_t, 1> CoulombPotential::numberOfCoulombParameters {1}

inlinestatic

Number of parameters required for each Coulomb type.

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

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

src/raspakit/potentials/intramolecular/coulomb_potential.ixx

Public Member Functions

Public Attributes

Static Public Attributes

Friends