pele::CombinedPotential Class Reference

#include <combine_potentials.h>

Inheritance diagram for pele::CombinedPotential:

List of all members.

Public Member Functions
	CombinedPotential ()
virtual	~CombinedPotential ()
virtual void	add_potential (std::shared_ptr< BasePotential > potential)
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 Attributes
std::list< std::shared_ptr < BasePotential > >	_potentials

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Detailed Description

Potential wrapper which wraps multiple potentials to act as one potential. This can be used to implement multiple types of interactions, e.g. a system with two types atoms

Definition at line 15 of file combine_potentials.h.

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Constructor & Destructor Documentation

pele::CombinedPotential::CombinedPotential

(

)

[inline]

Definition at line 20 of file combine_potentials.h.

virtual pele::CombinedPotential::~CombinedPotential

(

)

[inline, virtual]

destructor: destroy all the potentials in the list

Definition at line 25 of file combine_potentials.h.

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Member Function Documentation

virtual void pele::CombinedPotential::add_potential

(

std::shared_ptr< BasePotential >

potential

)

[inline, virtual]

add a potential to the list

Definition at line 30 of file combine_potentials.h.

virtual double pele::CombinedPotential::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 35 of file combine_potentials.h.

virtual double pele::CombinedPotential::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 44 of file combine_potentials.h.

virtual double pele::CombinedPotential::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 59 of file combine_potentials.h.

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Member Data Documentation

std::list<std::shared_ptr<BasePotential> > pele::CombinedPotential::_potentials [protected]

Definition at line 17 of file combine_potentials.h.

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

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