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

#include <cell_list_potential.h>

Inheritance diagram for pele::CellListPotential< pairwise_interaction, distance_policy >:

List of all members.

Public Member Functions
	~CellListPotential ()
	CellListPotential (std::shared_ptr< pairwise_interaction > interaction, std::shared_ptr< distance_policy > dist, pele::Array< double > boxvec, double rcut, double ncellx_scale)
virtual double	get_energy (Array< double > x)
virtual double	get_energy_gradient (Array< double > x, Array< double > grad)
virtual double	get_energy_gradient_hessian (Array< double > x, Array< double > grad, Array< double > hess)
Protected Member Functions
void	refresh_iterator (Array< double > x)
Protected Attributes
pele::CellLists< distance_policy >	m_cell_lists
std::shared_ptr < pairwise_interaction >	m_interaction
std::shared_ptr< distance_policy >	m_dist
Static Protected Attributes
static const size_t	m_ndim = distance_policy::_ndim

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Detailed Description

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

Potential to loop over the list of atom pairs generated with the cell list implementation in cell_lists.h. This should also do the cell list construction and refresh, such that the interface is the same for the user as with SimplePairwise.

Definition at line 337 of file cell_list_potential.h.

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Constructor & Destructor Documentation

template<typename pairwise_interaction, typename distance_policy>

pele::CellListPotential< pairwise_interaction, distance_policy >::~CellListPotential

(

)

[inline]

Definition at line 344 of file cell_list_potential.h.

template<typename pairwise_interaction, typename distance_policy>

pele::CellListPotential< pairwise_interaction, distance_policy >::CellListPotential	(	std::shared_ptr< pairwise_interaction >	interaction,
		std::shared_ptr< distance_policy >	dist,
		pele::Array< double >	boxvec,
		double	rcut,
		double	ncellx_scale
	)		[inline]

Definition at line 345 of file cell_list_potential.h.

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Member Function Documentation

template<typename pairwise_interaction, typename distance_policy>

virtual double pele::CellListPotential< pairwise_interaction, distance_policy >::get_energy

(

Array< double >

x

)

[inline, virtual]

Return the energy of configuration x. This is the only function which must be overloaded

Reimplemented from pele::BasePotential.

Definition at line 355 of file cell_list_potential.h.

template<typename pairwise_interaction, typename distance_policy>

virtual double pele::CellListPotential< pairwise_interaction, distance_policy >::get_energy_gradient	(	Array< double >	x,
		Array< double >	grad
	)		[inline, virtual]

compute the energy and gradient.

If not overloaded it will compute the numerical gradient

Reimplemented from pele::BasePotential.

Definition at line 372 of file cell_list_potential.h.

template<typename pairwise_interaction, typename distance_policy>

virtual double pele::CellListPotential< pairwise_interaction, distance_policy >::get_energy_gradient_hessian	(	Array< double >	x,
		Array< double >	grad,
		Array< double >	hess
	)		[inline, virtual]

compute the energy and gradient and Hessian.

If not overloaded it will compute the Hessian numerically and use get_energy_gradient to get the energy and gradient.

Reimplemented from pele::BasePotential.

Definition at line 393 of file cell_list_potential.h.

template<typename pairwise_interaction, typename distance_policy>

void pele::CellListPotential< pairwise_interaction, distance_policy >::refresh_iterator

(

Array< double >

x

)

[inline, protected]

Definition at line 421 of file cell_list_potential.h.

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Member Data Documentation

template<typename pairwise_interaction, typename distance_policy>

pele::CellLists<distance_policy> pele::CellListPotential< pairwise_interaction, distance_policy >::m_cell_lists [protected]

Definition at line 340 of file cell_list_potential.h.

template<typename pairwise_interaction, typename distance_policy>

std::shared_ptr<distance_policy> pele::CellListPotential< pairwise_interaction, distance_policy >::m_dist [protected]

Definition at line 342 of file cell_list_potential.h.

template<typename pairwise_interaction, typename distance_policy>

std::shared_ptr<pairwise_interaction> pele::CellListPotential< pairwise_interaction, distance_policy >::m_interaction [protected]

Definition at line 341 of file cell_list_potential.h.

template<typename pairwise_interaction, typename distance_policy>

const size_t pele::CellListPotential< pairwise_interaction, distance_policy >::m_ndim = distance_policy::_ndim [static, protected]

Definition at line 339 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