RepulsionPair Struct Reference

Repulsion potential, with ε = √(ε₁ ε₂) and σ = (σ₁ + σ₂)/2 Potential is V(r) = ε/n (1 - r/σ)^n, with n = 5/2 usually cutoff at r = σ More...

#include <interaction.hpp>

Public Member Functions
	RepulsionPair (EpsSigExpAtom a1, EpsSigExpAtom a2)
	RepulsionPair (IEpsISigExpAtom a1, IEpsISigExpAtom a2)
flt	energy (Box &box)
Vec	forces (Box &box)
EnergyForce	get_energy_forces (Box &box)
void	fill (Box &box, ForcePairX &fpair)

Public Attributes
flt	eps
flt	sig
flt	exponent
AtomID	atom1
AtomID	atom2

Detailed Description

Repulsion potential, with ε = √(ε₁ ε₂) and σ = (σ₁ + σ₂)/2 Potential is V(r) = ε/n (1 - r/σ)^n, with n = 5/2 usually cutoff at r = σ

Constructor & Destructor Documentation

RepulsionPair::RepulsionPair ( EpsSigExpAtom  a1, EpsSigExpAtom  a2  )

inline

RepulsionPair::RepulsionPair ( IEpsISigExpAtom  a1, IEpsISigExpAtom  a2  )

inline

Member Function Documentation

flt RepulsionPair::energy ( Box &  box )

inline

void RepulsionPair::fill ( Box &  box, ForcePairX &  fpair  )

inline

Vec RepulsionPair::forces ( Box &  box )

inline

EnergyForce RepulsionPair::get_energy_forces ( Box &  box )

inline

Member Data Documentation

AtomID RepulsionPair::atom1

AtomID RepulsionPair::atom2

flt RepulsionPair::eps

flt RepulsionPair::exponent

flt RepulsionPair::sig

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

• src/interaction.hpp