pele::BaseHarmonic Class Reference

#include <harmonic.h>

Inheritance diagram for pele::BaseHarmonic:

List of all members.

Public Member Functions
virtual	~BaseHarmonic ()
virtual double	get_energy (pele::Array< double > x)
virtual double	get_energy_gradient (pele::Array< double > x, pele::Array< double > grad)
void	set_k (double newk)
double	get_k ()
Protected Member Functions
virtual void	_get_distance (const pele::Array< double > &x)=0
	BaseHarmonic (pele::Array< double > origin, double k, size_t ndim)
Protected Attributes
pele::Array< double >	_origin
pele::Array< double >	_distance
double	_k
size_t	_ndim
size_t	_nparticles

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Detailed Description

Definition at line 13 of file harmonic.h.

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Constructor & Destructor Documentation

pele::BaseHarmonic::BaseHarmonic	(	pele::Array< double >	origin,
		double	k,
		size_t	ndim
	)		[inline, protected]

Definition at line 19 of file harmonic.h.

virtual pele::BaseHarmonic::~BaseHarmonic

(

)

[inline, virtual]

Definition at line 25 of file harmonic.h.

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Member Function Documentation

virtual void pele::BaseHarmonic::_get_distance

(

const pele::Array< double > &

x

)

[protected, pure virtual]

Implemented in pele::HarmonicCOM, and pele::Harmonic.

double pele::BaseHarmonic::get_energy

(

pele::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 34 of file harmonic.h.

double pele::BaseHarmonic::get_energy_gradient	(	pele::Array< double >	x,
		pele::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 harmonic.h.

double pele::BaseHarmonic::get_k

(

)

[inline]

Definition at line 29 of file harmonic.h.

void pele::BaseHarmonic::set_k

(

double

newk

)

[inline]

Definition at line 28 of file harmonic.h.

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Member Data Documentation

pele::Array<double> pele::BaseHarmonic::_distance [protected]

Definition at line 16 of file harmonic.h.

double pele::BaseHarmonic::_k [protected]

Definition at line 17 of file harmonic.h.

size_t pele::BaseHarmonic::_ndim [protected]

Definition at line 18 of file harmonic.h.

size_t pele::BaseHarmonic::_nparticles [protected]

Definition at line 18 of file harmonic.h.

pele::Array<double> pele::BaseHarmonic::_origin [protected]

Definition at line 16 of file harmonic.h.

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

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