gmx::LennardJonesCalculator< true, InteractionModifiers::PotShift > Class Template Reference

#include <gromacs/nbnxm/simd_lennardjones_functions.h>

Description

template<>
class gmx::LennardJonesCalculator< true, InteractionModifiers::PotShift >

Specialized calculator for LJ with potential shift and energy calculation.

Public Member Functions
	LennardJonesCalculator (const interaction_const_t &ic)
template<int nR, bool maskInteractions, std::size_t inputSize, std::size_t interactSize, std::size_t vljvSize>
void	forceC6C12 (const std::array< SimdReal, inputSize > &rSquaredV, const std::array< SimdReal, inputSize > &rInvV, const std::array< SimdReal, inputSize > &rInvSquaredV, const std::array< SimdBool, interactSize > &interactV, const std::array< SimdReal, nR > &c6V, const std::array< SimdReal, nR > &c12V, SimdReal sixth, SimdReal twelfth, std::array< SimdReal, nR > &frLJV, std::array< SimdReal, vljvSize > &vLJV)
	Computes F*r and the potential for LJ with (un)shifted potential with C6/C12 parameters.
template<int nR, bool maskInteractions, bool haveCutoffCheck, std::size_t inputSize, std::size_t interactSize, std::size_t vljvSize>
void	forceSigmaEpsilon (const std::array< SimdReal, inputSize > &rInvV, const std::array< SimdBool, interactSize > &interactV, SimdBool *withinCutoffV, const std::array< SimdReal, nR > &sigmaV, const std::array< SimdReal, nR > &epsilonV, SimdReal sixth, SimdReal twelfth, std::array< SimdReal, nR > &frLJV, std::array< SimdReal, vljvSize > &vLJV)

---

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

• src/gromacs/nbnxm/simd_lennardjones_functions.h