VDWParameters Struct Reference

Represents the van der Waals parameters for particle interactions. More...

Public Types
enum class	Type : std::size_t {   None = 0 , LennardJones = 1 , BuckingHam = 2 , Morse = 3 ,   FeynmannHibbs = 4 , MM3 = 5 , BornHugginsMeyer = 6 , RepulsiveHarmonic = 100 }
	Enumeration of van der Waals potential types.

Public Member Functions
	VDWParameters ()
	Default constructor for VDWParameters.
	VDWParameters (double4 parameters, double shift, double tailCorrectionEnergy, double tailCorrectionPressure, Type type)
	VDWParameters (double epsilon, double sigma)
	Constructs a Lennard-Jones VDWParameter structure.
	VDWParameters (double epsilon, double sigma, Type type)
void	computeShiftAtCutOff (double cutOff)
	Computes the potential energy shift at the cutoff distance.
double	sizeParameter () const
bool	operator== (const VDWParameters &other) const

Static Public Member Functions
static Type	stringToEnum (std::string interactionType)
	Returns interaction type from given string.

Public Attributes
double4	parameters
	The potential parameters. For LJ: epsilon, sigma; for Buckingham: 3 parameters.
double	shift
	The potential energy shift calculated at the cutoff distance.
double	tailCorrectionEnergy
	The tail correction energy for the potential.
double	tailCorrectionPressure
	The tail correction energy for the potential.
Type	type {0}
	The type of van der Waals potential.

Friends
Archive< std::ofstream > &	operator<< (Archive< std::ofstream > &archive, const VDWParameters &p)
Archive< std::ifstream > &	operator>> (Archive< std::ifstream > &archive, VDWParameters &p)

Detailed Description

Represents the van der Waals parameters for particle interactions.

The VDWParameters struct encapsulates parameters for different types of van der Waals potentials, including Lennard-Jones, Buckingham, Morse, Feynmann-Hibbs, MM3, and Born-Huggins-Meyer potentials. It includes the potential parameters, a shift value calculated at the cutoff distance, tail correction energy, and the type of potential.

Constructor & Destructor Documentation

VDWParameters() [1/2]

VDWParameters::VDWParameters ( )

inline

Default constructor for VDWParameters.

Initializes the parameters with zero values.

VDWParameters() [2/2]

VDWParameters::VDWParameters ( double  epsilon, double  sigma  )

inline

Constructs a Lennard-Jones VDWParameter structure.

Initializes the VDWParameters with the given epsilon and sigma values for a Lennard-Jones potential.

Parameters

epsilon	The strength parameter of the potential in units of Kelvin.
sigma	The size parameter of the potential in units of Angstrom.

Member Function Documentation

computeShiftAtCutOff()

void VDWParameters::computeShiftAtCutOff ( double  cutOff )

inline

Computes the potential energy shift at the cutoff distance.

Calculates the shift in potential energy at the specified cutoff distance to ensure continuity of the potential.

Parameters

cutOff

The cutoff distance at which to compute the shift.

stringToEnum()

static Type VDWParameters::stringToEnum ( std::string  interactionType )

static

Returns interaction type from given string.

Parameters

interactionType

string to convert to interaction type

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

• src/raspakit/forcefield/vdwparameters.ixx