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

#include <simple_pairwise_ilist.h>

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

List of all members.

Public Member Functions
virtual	~SimplePairwiseNeighborList ()
virtual double	get_energy (Array< double > x)
virtual double	get_energy_gradient (Array< double > x, Array< double > grad)
virtual double	add_energy_gradient (Array< double > x, Array< double > grad)
Protected Member Functions
	SimplePairwiseNeighborList (std::shared_ptr< pairwise_interaction > interaction, Array< size_t > const &neighbor_list, std::shared_ptr< distance_policy > dist=NULL)
Protected Attributes
std::shared_ptr < pairwise_interaction >	_interaction
std::shared_ptr< distance_policy >	_dist
std::vector< size_t > const	_neighbor_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 = cartesian_distance<3>>
class pele::SimplePairwiseNeighborList< pairwise_interaction, distance_policy >

This class loops though atom pairs, computes the distances and gets the value of the energy and gradient from the class pairwise_interaction. pairwise_interaction is a passed parameter and defines the actual potential function.

Definition at line 21 of file simple_pairwise_ilist.h.

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Constructor & Destructor Documentation

template<typename pairwise_interaction, typename distance_policy = cartesian_distance<3>>

pele::SimplePairwiseNeighborList< pairwise_interaction, distance_policy >::SimplePairwiseNeighborList	(	std::shared_ptr< pairwise_interaction >	interaction,
		Array< size_t > const &	neighbor_list,
		std::shared_ptr< distance_policy >	dist = NULL
	)		[inline, protected]

Definition at line 29 of file simple_pairwise_ilist.h.

template<typename pairwise_interaction, typename distance_policy = cartesian_distance<3>>

virtual pele::SimplePairwiseNeighborList< pairwise_interaction, distance_policy >::~SimplePairwiseNeighborList

(

)

[inline, virtual]

Definition at line 39 of file simple_pairwise_ilist.h.

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Member Function Documentation

template<typename pairwise_interaction , typename distance_policy >

double pele::SimplePairwiseNeighborList< 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 59 of file simple_pairwise_ilist.h.

template<typename pairwise_interaction , typename distance_policy >

double pele::SimplePairwiseNeighborList< 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 104 of file simple_pairwise_ilist.h.

template<typename pairwise_interaction, typename distance_policy = cartesian_distance<3>>

virtual double pele::SimplePairwiseNeighborList< 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 42 of file simple_pairwise_ilist.h.

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Member Data Documentation

template<typename pairwise_interaction, typename distance_policy = cartesian_distance<3>>

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

Definition at line 25 of file simple_pairwise_ilist.h.

template<typename pairwise_interaction, typename distance_policy = cartesian_distance<3>>

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

Definition at line 24 of file simple_pairwise_ilist.h.

template<typename pairwise_interaction, typename distance_policy = cartesian_distance<3>>

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

Definition at line 27 of file simple_pairwise_ilist.h.

template<typename pairwise_interaction, typename distance_policy = cartesian_distance<3>>

std::vector<size_t> const pele::SimplePairwiseNeighborList< pairwise_interaction, distance_policy >::_neighbor_list [protected]

Definition at line 26 of file simple_pairwise_ilist.h.

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

• /home/sm958/Work/pele/source/pele/simple_pairwise_ilist.h