Simpatico: DdMd::PairIterator Class Reference

Simpatico v1.10

Detailed Description

Iterator for pairs in a PairList.

A loop over atom pairs, such as that required to calculated forces or energies, can take the following form:

PairList     pairList;
PairIterator iter;
// [build the PairList]
// Loop over pairs
Atom* atom1Ptr;
Atom* atom2Ptr;
for (pairList.begin(iter); iterator.notEnd(); ++iter) {
   iterator.getPair(atom1Ptr, atom2Ptr);
   // [Do something with atom1Ptr and atom2Ptr]
   ++iter;
}

Definition at line 48 of file ddMd/neighbor/PairIterator.h.

#include <PairIterator.h>

Public Member Functions
	PairIterator ()
	Default constructor. More...

	PairIterator (const PairList &pairList)
	Initializing constructor. More...

PairIterator &	operator++ ()
	Increment to next pair. More...

bool	isEnd () const
	Return true if at end of PairList. More...

bool	notEnd () const
	Return true if not at end of PairList. More...

void	getPair (Atom &atom1Ptr, Atom &atom2Ptr) const
	Get pointers for current pair of Atoms. More...

Constructor & Destructor Documentation

DdMd::PairIterator::PairIterator ( )

inline

Default constructor.

Creates an uninitialized iterator, which is not associated with a parent PairList.

Definition at line 133 of file ddMd/neighbor/PairIterator.h.

DdMd::PairIterator::PairIterator ( const PairList & pairList )

inline

Initializing constructor.

Creates an initialized iterator, for which the current pair is the first pair in a parent PairList.

Parameters

pairList parent PairList object.

Definition at line 146 of file ddMd/neighbor/PairIterator.h.

References DdMd::PairList::begin().

Member Function Documentation

PairIterator & DdMd::PairIterator::operator++ ( )

inline

Increment to next pair.

Definition at line 172 of file ddMd/neighbor/PairIterator.h.

bool DdMd::PairIterator::isEnd ( ) const

inline

Return true if at end of PairList.

When isEnd() is true, the current pair is already one past past the end of the pairlist, and is thus invalid.

Definition at line 188 of file ddMd/neighbor/PairIterator.h.

bool DdMd::PairIterator::notEnd ( ) const

inline

Return true if not at end of PairList.

If notEnd(), continue iteration loop. Equivalent to not isEnd().

Definition at line 194 of file ddMd/neighbor/PairIterator.h.

Referenced by DdMd::PairPotentialImpl< Interaction >::computeEnergy(), DdMd::PairPotentialImpl< Interaction >::computeForcesAndStress(), DdMd::PairPotentialImpl< Interaction >::computePairEnergies(), DdMd::PairPotentialImpl< Interaction >::computeStress(), and DdMd::PairPotential::nPair().

void DdMd::PairIterator::getPair	(	Atom *&	atom1Ptr,
		Atom *&	atom2Ptr
	)		const

inline

Get pointers for current pair of Atoms.

Parameters

atom1Ptr	pointer to current atom 1.
atom2Ptr	pointer to current atom 2.

Definition at line 159 of file ddMd/neighbor/PairIterator.h.

Referenced by DdMd::PairPotentialImpl< Interaction >::computeEnergy(), DdMd::PairPotentialImpl< Interaction >::computeForcesAndStress(), DdMd::PairPotentialImpl< Interaction >::computePairEnergies(), DdMd::PairPotentialImpl< Interaction >::computeStress(), and DdMd::PairPotential::nPair().

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

ddMd/neighbor/PairIterator.h