gmx::LennardJonesCalculator< calculateEnergies, InteractionModifiers::ForceSwitch > Class Template Reference

#include <gromacs/nbnxm/simd_lennardjones_functions.h>

Description

template<bool calculateEnergies>
class gmx::LennardJonesCalculator< calculateEnergies, InteractionModifiers::ForceSwitch >

Specialized calculator for LJ with force switch.

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 optionally the potential for LJ with force switch and 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)
	Never used, only declared to enable compilation.

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

• src/gromacs/nbnxm/simd_lennardjones_functions.h