Simpatico: McMd::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 mcMd/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

McMd::PairIterator::PairIterator ( )

inline

Default constructor.

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

Definition at line 135 of file mcMd/neighbor/PairIterator.h.

McMd::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 148 of file mcMd/neighbor/PairIterator.h.

References McMd::PairList::begin().

Member Function Documentation

PairIterator & McMd::PairIterator::operator++ ( )

inline

Increment to next pair.

Definition at line 174 of file mcMd/neighbor/PairIterator.h.

bool McMd::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 190 of file mcMd/neighbor/PairIterator.h.

bool McMd::PairIterator::notEnd ( ) const

inline

Return true if not at end of PairList.

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

Definition at line 196 of file mcMd/neighbor/PairIterator.h.

Referenced by McMd::MdEwaldPairPotentialImpl< Interaction >::addForces(), McMd::MdPairPotentialImpl< Interaction >::addForces(), McMd::MdEwaldPairPotentialImpl< Interaction >::computeEnergy(), McMd::MdPairPotentialImpl< Interaction >::computeEnergy(), McMd::MdEwaldPairPotentialImpl< Interaction >::computeStress(), McMd::MdPairEnergyCoefficients::sample(), and McMd::NvtDpdVvIntegrator::setup().

void McMd::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 161 of file mcMd/neighbor/PairIterator.h.

Referenced by McMd::MdEwaldPairPotentialImpl< Interaction >::addForces(), McMd::MdPairPotentialImpl< Interaction >::addForces(), McMd::MdEwaldPairPotentialImpl< Interaction >::computeEnergy(), McMd::MdPairPotentialImpl< Interaction >::computeEnergy(), McMd::MdEwaldPairPotentialImpl< Interaction >::computeStress(), McMd::MdPairEnergyCoefficients::sample(), and McMd::NvtDpdVvIntegrator::setup().

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

mcMd/neighbor/PairIterator.h