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

#include <atomlist_potential.h>

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

List of all members.

Public Member Functions
virtual double	get_energy (Array< double > x)
virtual double	add_energy_gradient (Array< double > x, Array< double > grad)
virtual double	add_energy_gradient_hessian (Array< double > x, Array< double > grad, Array< double > hess)
Protected Member Functions
	AtomListPotential (std::shared_ptr< pairwise_interaction > interaction, std::shared_ptr< distance_policy > dist, Array< size_t > &atoms1, Array< size_t > &atoms2)
	AtomListPotential (std::shared_ptr< pairwise_interaction > interaction, std::shared_ptr< distance_policy > dist, Array< size_t > &atoms1)
Protected Attributes
std::shared_ptr < pairwise_interaction >	_interaction
std::shared_ptr< distance_policy >	_dist
Array< size_t >	_atoms1
Array< size_t >	_atoms2
bool	_one_list
Static Protected Attributes
static const size_t	_ndim = distance_policy::_ndim

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Detailed Description

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

Definition at line 11 of file atomlist_potential.h.

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Constructor & Destructor Documentation

template<typename pairwise_interaction, typename distance_policy>

pele::AtomListPotential< pairwise_interaction, distance_policy >::AtomListPotential	(	std::shared_ptr< pairwise_interaction >	interaction,
		std::shared_ptr< distance_policy >	dist,
		Array< size_t > &	atoms1,
		Array< size_t > &	atoms2
	)		[inline, protected]

Definition at line 21 of file atomlist_potential.h.

template<typename pairwise_interaction, typename distance_policy>

pele::AtomListPotential< pairwise_interaction, distance_policy >::AtomListPotential	(	std::shared_ptr< pairwise_interaction >	interaction,
		std::shared_ptr< distance_policy >	dist,
		Array< size_t > &	atoms1
	)		[inline, protected]

Definition at line 32 of file atomlist_potential.h.

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Member Function Documentation

template<typename pairwise_interaction, typename distance_policy>

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

compute the energy and gradient, but don't initialize the gradient to zero

Reimplemented from pele::BasePotential.

Definition at line 70 of file atomlist_potential.h.

template<typename pairwise_interaction, typename distance_policy>

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

compute the energy, gradient, and Hessian, but don't initialize the gradient or hessian to zero

Reimplemented from pele::BasePotential.

Definition at line 106 of file atomlist_potential.h.

template<typename pairwise_interaction, typename distance_policy>

virtual double pele::AtomListPotential< 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 44 of file atomlist_potential.h.

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Member Data Documentation

template<typename pairwise_interaction, typename distance_policy>

Array<size_t> pele::AtomListPotential< pairwise_interaction, distance_policy >::_atoms1 [protected]

Definition at line 16 of file atomlist_potential.h.

template<typename pairwise_interaction, typename distance_policy>

Array<size_t> pele::AtomListPotential< pairwise_interaction, distance_policy >::_atoms2 [protected]

Definition at line 17 of file atomlist_potential.h.

template<typename pairwise_interaction, typename distance_policy>

std::shared_ptr<distance_policy> pele::AtomListPotential< pairwise_interaction, distance_policy >::_dist [protected]

Definition at line 15 of file atomlist_potential.h.

template<typename pairwise_interaction, typename distance_policy>

std::shared_ptr<pairwise_interaction> pele::AtomListPotential< pairwise_interaction, distance_policy >::_interaction [protected]

Definition at line 14 of file atomlist_potential.h.

template<typename pairwise_interaction, typename distance_policy>

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

Definition at line 19 of file atomlist_potential.h.

template<typename pairwise_interaction, typename distance_policy>

bool pele::AtomListPotential< pairwise_interaction, distance_policy >::_one_list [protected]

Definition at line 18 of file atomlist_potential.h.

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

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