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

#include <simple_pairwise_potential.h>

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

List of all members.

Public Member Functions
virtual	~SimplePairwisePotential ()
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)
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
	SimplePairwisePotential (std::shared_ptr< pairwise_interaction > interaction, std::shared_ptr< distance_policy > dist=NULL)
Protected Attributes
std::shared_ptr < pairwise_interaction >	_interaction
std::shared_ptr< distance_policy >	_dist
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::SimplePairwisePotential< pairwise_interaction, distance_policy >

Define a base class for potentials with simple pairwise interactions that depend only on magnitude of the atom separation

This class loops though atom pairs, computes the distances and get's 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 22 of file simple_pairwise_potential.h.

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Constructor & Destructor Documentation

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

pele::SimplePairwisePotential< pairwise_interaction, distance_policy >::SimplePairwisePotential	(	std::shared_ptr< pairwise_interaction >	interaction,
		std::shared_ptr< distance_policy >	dist = NULL
	)		[inline, protected]

Definition at line 29 of file simple_pairwise_potential.h.

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

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

(

)

[inline, virtual]

Definition at line 37 of file simple_pairwise_potential.h.

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Member Function Documentation

template<typename pairwise_interaction , typename distance_policy >

double pele::SimplePairwisePotential< 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 58 of file simple_pairwise_potential.h.

template<typename pairwise_interaction , typename distance_policy >

double pele::SimplePairwisePotential< 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 99 of file simple_pairwise_potential.h.

template<typename pairwise_interaction , typename distance_policy >

double pele::SimplePairwisePotential< 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 164 of file simple_pairwise_potential.h.

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

virtual double pele::SimplePairwisePotential< 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 41 of file simple_pairwise_potential.h.

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

virtual double pele::SimplePairwisePotential< 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 46 of file simple_pairwise_potential.h.

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Member Data Documentation

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

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

Definition at line 27 of file simple_pairwise_potential.h.

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

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

Definition at line 26 of file simple_pairwise_potential.h.

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

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

Definition at line 25 of file simple_pairwise_potential.h.

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

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