Public Member Functions
	EnergyGradientAccumulator (std::shared_ptr< pairwise_interaction > interaction, std::shared_ptr< distance_policy > dist, pele::Array< double > x, pele::Array< double > gradient)
void	insert_atom_pair (size_t const atom_i, size_t const atom_j)
Public Attributes
double	m_energy
pele::Array< double >	m_gradient

Detailed Description

class which accumulates the energy and gradient one pair interaction at a time

Definition at line 208 of file cell_list_potential.h.

Constructor & Destructor Documentation

template<typename pairwise_interaction , typename distance_policy >

pele::EnergyGradientAccumulator< pairwise_interaction, distance_policy >::EnergyGradientAccumulator	(	std::shared_ptr< pairwise_interaction >	interaction,
		std::shared_ptr< distance_policy >	dist,
		pele::Array< double >	x,
		pele::Array< double >	gradient
	)		`[inline]`

Definition at line 218 of file cell_list_potential.h.

template<typename pairwise_interaction , typename distance_policy >

void pele::EnergyGradientAccumulator< pairwise_interaction, distance_policy >::insert_atom_pair	(	size_t const	atom_i,
		size_t const	atom_j
	)		`[inline]`

Definition at line 228 of file cell_list_potential.h.

template<typename pairwise_interaction , typename distance_policy >

double pele::EnergyGradientAccumulator< pairwise_interaction, distance_policy >::m_energy

Definition at line 215 of file cell_list_potential.h.

template<typename pairwise_interaction , typename distance_policy >

Definition at line 216 of file cell_list_potential.h.

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