BALL::Gradient Class Reference
[General Force Field Classes.]

#include <BALL/MOLMEC/COMMON/gradient.h>

Inheritance diagram for BALL::Gradient:

[legend]

List of all members.

Public Types
typedef std::vector< Vector3 > ::iterator	Iterator
typedef std::vector< Vector3 > ::const_iterator	ConstIterator
typedef std::vector< Vector3 > ::reverse_iterator	ReverseIterator
typedef std::vector< Vector3 > ::const_reverse_iterator	ConstReverseIterator
Public Member Functions
Constructors and Destructors
	Gradient ()
	Gradient (const AtomVector &atoms)
	Gradient (const Gradient &gradient, bool deep=true)
virtual	~Gradient ()
Assignments
Gradient &	operator= (const Gradient &rhs)
Gradient &	operator= (const AtomVector &rhs)
void	set (const Gradient &gradient)
void	set (const AtomVector &atoms)
void	negate ()
void	normalize ()
double	operator* (const Gradient &gradient) const
Accessors
const Vector3 &	operator[] (int i) const
Vector3 &	operator[] (int i)
void	invalidate ()
bool	isValid () const
Iteration
Iterator	begin ()
ConstIterator	begin () const
Iterator	end ()
ConstIterator	end () const
ReverseIterator	rbegin ()
ConstReverseIterator	rbegin () const
ReverseIterator	rend ()
ConstReverseIterator	rend () const
Public Attributes
Public Attributes
double	norm
double	inv_norm
double	rms
Protected Attributes
bool	valid_

---

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.

Definition at line 43 of file gradient.h.

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Member Typedef Documentation

typedef std::vector<Vector3>::const_iterator BALL::Gradient::ConstIterator

Const iterator type

Definition at line 60 of file gradient.h.

typedef std::vector<Vector3>::const_reverse_iterator BALL::Gradient::ConstReverseIterator

Const iterator type

Definition at line 68 of file gradient.h.

typedef std::vector<Vector3>::iterator BALL::Gradient::Iterator

Type definitions Iterator type

Definition at line 56 of file gradient.h.

typedef std::vector<Vector3>::reverse_iterator BALL::Gradient::ReverseIterator

Iterator type

Definition at line 64 of file gradient.h.

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Constructor & Destructor Documentation

BALL::Gradient::Gradient

(

)

Default constructor.

BALL::Gradient::Gradient

(

const AtomVector &

atoms

)

Construct from atom forces

BALL::Gradient::Gradient	(	const Gradient &	gradient,
		bool	deep = true
	)

Copy constructor

virtual BALL::Gradient::~Gradient

(

)

[virtual]

Destructor.

---

Member Function Documentation

ConstIterator BALL::Gradient::begin

(

)

const [inline]

Definition at line 162 of file gradient.h.

Iterator BALL::Gradient::begin

(

)

[inline]

Return an iterator to the begining of the vector

Definition at line 161 of file gradient.h.

ConstIterator BALL::Gradient::end

(

)

const [inline]

Definition at line 168 of file gradient.h.

Iterator BALL::Gradient::end

(

)

[inline]

Return a past-the-end vector.

Definition at line 167 of file gradient.h.

void BALL::Gradient::invalidate

(

)

Invalidate the gradient.

bool BALL::Gradient::isValid

(

)

const

Return the validity flag.

void BALL::Gradient::negate

(

)

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

void BALL::Gradient::normalize

(

)

Normalize the gradient. Rescale to unity length

double BALL::Gradient::operator*

(

const Gradient &

gradient

)

const

Dot product operator

Exceptions:

InvalidRange

if the two gradients have different sizes

Gradient& BALL::Gradient::operator=

(

const AtomVector &

rhs

)

Assign from an array of atom pointers.

Gradient& BALL::Gradient::operator=

(

const Gradient &

rhs

)

Assignment operator

Vector3& BALL::Gradient::operator[]

(

int

i

)

[inline]

Definition at line 142 of file gradient.h.

const Vector3& BALL::Gradient::operator[]

(

int

i

)

const [inline]

Definition at line 141 of file gradient.h.

ConstReverseIterator BALL::Gradient::rbegin

(

)

const [inline]

Definition at line 174 of file gradient.h.

ReverseIterator BALL::Gradient::rbegin

(

)

[inline]

Return an iterator to the reverse begining of the vector

Definition at line 173 of file gradient.h.

ConstReverseIterator BALL::Gradient::rend

(

)

const [inline]

Definition at line 180 of file gradient.h.

ReverseIterator BALL::Gradient::rend

(

)

[inline]

Return a reverse past-the-end vector.

Definition at line 179 of file gradient.h.

void BALL::Gradient::set

(

const AtomVector &

atoms

)

Assign from an array of atom pointers.

void BALL::Gradient::set

(

const Gradient &

gradient

)

Assign from another gradient

---

Member Data Documentation

double BALL::Gradient::inv_norm

The inverse of the gradient norm.

Definition at line 193 of file gradient.h.

double BALL::Gradient::norm

The gradient norm.

Definition at line 189 of file gradient.h.

double BALL::Gradient::rms

The root mean square of the gradient.

Definition at line 197 of file gradient.h.

bool BALL::Gradient::valid_ [protected]

Definition at line 205 of file gradient.h.