Gradient Class Reference
[General Force Field Classes.]

Gradient class. More...

#include <gradient.h>

List of all members.

Public Types
typedef std::vector< Vector3 >::iterator	Iterator
	Iterator type.
typedef std::vector< Vector3 >::const_iterator	ConstIterator
	Const iterator type.
typedef std::vector< Vector3 >::reverse_iterator	ReverseIterator
	Iterator type.
typedef std::vector< Vector3 >::const_reverse_iterator	ConstReverseIterator
	Const iterator type.
Public Member Functions
Constructors and Destructors
	Gradient ()
	Default constructor.
	Gradient (const AtomVector &atoms)
	Construct from atom forces.
	Gradient (const Gradient &gradient, bool deep=true)
	Copy constructor.
virtual	~Gradient ()
	Destructor.
Assignments
Gradient &	operator= (const Gradient &rhs)
	Assignment operator.
Gradient &	operator= (const AtomVector &rhs)
	Assign from an array of atom pointers.
void	set (const Gradient &gradient)
	Assign from another gradient.
void	set (const AtomVector &atoms)
	Assign from an array of atom pointers.
void	negate ()
	Negate the gradient.
void	normalize ()
	Normalize the gradient.
double	operator * (const Gradient &gradient) const
	Dot product operator.
Accessors
const Vector3 &	operator[] (int i) const
Vector3 &	operator[] (int i)
void	invalidate ()
	Invalidate the gradient.
bool	isValid () const
	Return the validity flag.
Iteration
Iterator	begin ()
	Return an iterator to the begining of the vector.
ConstIterator	begin () const
Iterator	end ()
	Return a past-the-end vector.
ConstIterator	end () const
ReverseIterator	rbegin ()
	Return an iterator to the reverse begining of the vector.
ConstReverseIterator	rbegin () const
ReverseIterator	rend ()
	Return a reverse past-the-end vector.
ConstReverseIterator	rend () const
Public Attributes
Public Attributes
double	norm
	The gradient norm.
double	inv_norm
	The inverse of the gradient norm.
double	rms
	The root mean square of the gradient.
Protected Attributes
bool	valid_

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Detailed Description

Gradient class.

This class is used in the Minimizers to represent gradients and directions. These gradients are extracted from a vector of atom pointers, if the forces of the atoms are correctly set (e.g. using ForceField::updateForces()). The gradient contains the negative forces from each atom. Forces are converted from Newton (N) to units of f$kJ/(mol )f$. A gradient may be invalidated by calling invalidate . This method only flags the gradient as invalid, the data is untouched. This may be used to initiate automatic recalculations of the gradient. This class is used by all minimizer classes.

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Member Function Documentation

Iterator Gradient::end (   )

Return a past-the-end vector.

void Gradient::invalidate (   )

Invalidate the gradient.

bool Gradient::isValid (   )  const

Return the validity flag.

void Gradient::negate (   )

Negate the gradient. Iterate over all force vectors of the gradient and invert the signs.

void Gradient::normalize (   )

Normalize the gradient. Rescale to unity length

double Gradient::operator * (  const Gradient &  gradient  )  const

Dot product operator. Exceptions: InvalidRange  if the two gradients have different sizes

Gradient& Gradient::operator= (  const AtomVector &  rhs  )

Assign from an array of atom pointers.

ReverseIterator Gradient::rend (   )

Return a reverse past-the-end vector.

void Gradient::set (  const AtomVector &  atoms  )

Assign from an array of atom pointers.

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Member Data Documentation

double Gradient::inv_norm

The inverse of the gradient norm.

double Gradient::norm

The gradient norm.

double Gradient::rms

The root mean square of the gradient.