PairList class maintains a general purpose list of atom pairs using the global indices of the atoms. More...

#include "brains/PairList.hpp"

Public Member Functions
void	addPair (int i, int j)
	Adds a pair into this PairList class.

void	addPairs (std::set< int > &set1, std::set< int > &set2)

template<typename IterType1 , typename IterType2 >
void	addPairs (IterType1 iter1_first, IterType1 iter1_last, IterType2 iter2_first, IterType2 iter2_last)

void	removePair (int i, int j)
	Remove a pair from PairList class.

void	removePairs (std::set< int > &set1, std::set< int > &set2)

template<typename IterType1 , typename IterType2 >
void	removePairs (IterType1 iter1_first, IterType1 iter1_last, IterType2 iter2_first, IterType2 iter2_last)

bool	hasPair (int i, int j)
	Checks whether pair (i, j) is in this PairList class.

int	getSize ()
	Returns the number of pairs in the list.

int	getSizeOfPairList ()
	Returns the size of PairList.

int *	getPairList ()
	Returns the pairs in a plain array.

Friends
std::ostream &	operator<< (std::ostream &o, PairList &e)
	write out the exclusion list to an ostream

Detailed Description

PairList class maintains a general purpose list of atom pairs using the global indices of the atoms.

This structure is the general form for exclude lists as well as 1-4, 1-3, and 1-2 lists.

Definition at line 63 of file PairList.hpp.

Constructor & Destructor Documentation

◆ PairList()

OpenMD::PairList::PairList ( )

inline

Definition at line 65 of file PairList.hpp.

Member Function Documentation

◆ addPair()

void OpenMD::PairList::addPair	(	int	i,
		int	j )

Adds a pair into this PairList class.

Definition at line 68 of file PairList.cpp.

Referenced by OpenMD::SimInfo::addInteractionPairs().

◆ addPairs() [1/2]

template<typename IterType1 , typename IterType2 >

void OpenMD::PairList::addPairs	(	IterType1	iter1_first,
		IterType1	iter1_last,
		IterType2	iter2_first,
		IterType2	iter2_last )

Definition at line 95 of file PairList.cpp.

◆ addPairs() [2/2]

void OpenMD::PairList::addPairs	(	std::set< int > &	set1,
		std::set< int > &	set2 )

Definition at line 84 of file PairList.cpp.

◆ getPairList()

int * OpenMD::PairList::getPairList ( )

Returns the pairs in a plain array.

Definition at line 53 of file PairList.cpp.

◆ getSize()

int OpenMD::PairList::getSize ( )

Returns the number of pairs in the list.

Definition at line 152 of file PairList.cpp.

◆ hasPair()

bool OpenMD::PairList::hasPair	(	int	i,
		int	j )

Checks whether pair (i, j) is in this PairList class.

Definition at line 140 of file PairList.cpp.

Referenced by OpenMD::ForceMatrixDecomposition::distributeInitialData().

◆ removePair()

void OpenMD::PairList::removePair	(	int	i,
		int	j )

Remove a pair from PairList class.

Definition at line 104 of file PairList.cpp.

Referenced by OpenMD::SimInfo::removeInteractionPairs().

◆ removePairs() [1/2]

template<typename IterType1 , typename IterType2 >

void OpenMD::PairList::removePairs	(	IterType1	iter1_first,
		IterType1	iter1_last,
		IterType2	iter2_first,
		IterType2	iter2_last )

Definition at line 131 of file PairList.cpp.

◆ removePairs() [2/2]

void OpenMD::PairList::removePairs	(	std::set< int > &	set1,
		std::set< int > &	set2 )

Definition at line 120 of file PairList.cpp.

Friends And Related Symbol Documentation

◆ operator<<

std::ostream & operator<<	(	std::ostream &	o,
		PairList &	e )

friend

write out the exclusion list to an ostream

Definition at line 154 of file PairList.cpp.

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

brains/PairList.hpp
brains/PairList.cpp

Public Member Functions

Friends