pele::EnergyGradientHessianAccumulator< pairwise_interaction, distance_policy > Class Template Reference

#include <cell_list_potential.h>

List of all members.

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

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Detailed Description

template<typename pairwise_interaction, typename distance_policy>
class pele::EnergyGradientHessianAccumulator< pairwise_interaction, distance_policy >

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

Definition at line 253 of file cell_list_potential.h.

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Constructor & Destructor Documentation

template<typename pairwise_interaction , typename distance_policy >

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

Definition at line 265 of file cell_list_potential.h.

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Member Function Documentation

template<typename pairwise_interaction , typename distance_policy >

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

Definition at line 278 of file cell_list_potential.h.

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Member Data Documentation

template<typename pairwise_interaction , typename distance_policy >

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

Definition at line 261 of file cell_list_potential.h.

template<typename pairwise_interaction , typename distance_policy >

pele::Array<double> pele::EnergyGradientHessianAccumulator< pairwise_interaction, distance_policy >::m_gradient

Definition at line 262 of file cell_list_potential.h.

template<typename pairwise_interaction , typename distance_policy >

pele::Array<double> pele::EnergyGradientHessianAccumulator< pairwise_interaction, distance_policy >::m_hessian

Definition at line 263 of file cell_list_potential.h.

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

• /home/js850/projects/pele/source/pele/cell_list_potential.h