pele::FrozenPotentialWrapper< PotentialType > Class Template Reference

#include <frozen_atoms.h>

Inheritance diagram for pele::FrozenPotentialWrapper< PotentialType >:

List of all members.

Public Member Functions
	~FrozenPotentialWrapper ()
double	get_energy (Array< double > reduced_coords)
double	get_energy_gradient (Array< double > reduced_coords, Array< double > reduced_grad)
double	get_energy_gradient_hessian (Array< double > reduced_coords, Array< double > reduced_grad, Array< double > reduced_hess)
Public Attributes
FrozenCoordsConverter	coords_converter
Protected Member Functions
	FrozenPotentialWrapper (std::shared_ptr< PotentialType > potential, Array< double > const &reference_coords, Array< size_t > const &frozen_dof)
Protected Attributes
std::shared_ptr< PotentialType >	_underlying_potential

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Detailed Description

template<typename PotentialType>
class pele::FrozenPotentialWrapper< PotentialType >

Definition at line 141 of file frozen_atoms.h.

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Constructor & Destructor Documentation

template<typename PotentialType>

pele::FrozenPotentialWrapper< PotentialType >::FrozenPotentialWrapper	(	std::shared_ptr< PotentialType >	potential,
		Array< double > const &	reference_coords,
		Array< size_t > const &	frozen_dof
	)		[inline, protected]

Definition at line 148 of file frozen_atoms.h.

template<typename PotentialType>

pele::FrozenPotentialWrapper< PotentialType >::~FrozenPotentialWrapper

(

)

[inline]

Definition at line 156 of file frozen_atoms.h.

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Member Function Documentation

template<typename PotentialType>

double pele::FrozenPotentialWrapper< PotentialType >::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 168 of file frozen_atoms.h.

template<typename PotentialType>

double pele::FrozenPotentialWrapper< PotentialType >::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 177 of file frozen_atoms.h.

template<typename PotentialType>

double pele::FrozenPotentialWrapper< PotentialType >::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 196 of file frozen_atoms.h.

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Member Data Documentation

template<typename PotentialType>

std::shared_ptr<PotentialType> pele::FrozenPotentialWrapper< PotentialType >::_underlying_potential [protected]

Definition at line 146 of file frozen_atoms.h.

template<typename PotentialType>

FrozenCoordsConverter pele::FrozenPotentialWrapper< PotentialType >::coords_converter

Definition at line 144 of file frozen_atoms.h.

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

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