PairTable Class Reference

#include <GromacsTopFile.h>

Public Member Functions
int	addPairLJType2 (int typea, int typeb, Real c6, Real c12)
int	addPairGaussType2 (int typea, int typeb, Real gA, Real gMu1, Real gSigma1)
int	addPairGaussType2 (int typea, int typeb, Real gA, Real gMu1, Real gSigma1, Real gRepulsive)
int	addPairGaussType2 (int typea, int typeb, Real gA, Real gMu1, Real gSigma1, Real gMu2, Real gSigma2, Real gRepulsive)
void	getPairLJArrays2 (int *indexA, int *indexB, Real *pairC6, Real *pairC12)
void	getPairGaussArrays2 (int *indexA, int *indexB, Real *gaussA, Real *gaussMu1, Real *gaussSigma1, Real *gaussMu2, Real *gaussSigma2, Real *gaussRepulsive)

Static Public Member Functions
static bool	GroLJCompare (GroLJPair, GroLJPair)
static bool	GroGaussCompare (GroGaussPair, GroGaussPair)

Detailed Description

Definition at line 436 of file GromacsTopFile.h.

Member Function Documentation

int PairTable::addPairGaussType2	(	int	typea,
		int	typeb,
		Real	gA,
		Real	gMu1,
		Real	gSigma1
	)

Definition at line 1490 of file GromacsTopFile.C.

Referenced by addPairGaussType2(), and GromacsTopFile::GromacsTopFile().

                                                  {
  return addPairGaussType2(indexA, indexB, gaussA, gaussMu1, gaussSigma1, 0.0, 0.0, 0.0);
}

int PairTable::addPairGaussType2	(	int	typea,
		int	typeb,
		Real	gA,
		Real	gMu1,
		Real	gSigma1,
		Real	gRepulsive
	)

Definition at line 1495 of file GromacsTopFile.C.

References addPairGaussType2().

                                                                    {
  return addPairGaussType2(indexA, indexB, gaussA, gaussMu1, gaussSigma1, 0.0, 0.0, gaussRepulsive);
}

int PairTable::addPairGaussType2	(	int	typea,
		int	typeb,
		Real	gA,
		Real	gMu1,
		Real	gSigma1,
		Real	gMu2,
		Real	gSigma2,
		Real	gRepulsive
	)

Definition at line 1500 of file GromacsTopFile.C.

References ResizeArray< T >::add(), GroGaussPair::gA, GroGaussPair::giSigma1, GroGaussPair::giSigma2, GroGaussPair::gMu1, GroGaussPair::gMu2, GroGaussPair::gRepulsive, GroGaussPair::indxGaussA, GroGaussPair::indxGaussB, and numGaussPair.

                                                  {
  GroGaussPair ggp;
  ggp.indxGaussA = indexA;
  ggp.indxGaussB = indexB;
  ggp.gA = gaussA;
  ggp.gMu1 = gaussMu1;
  ggp.giSigma1 = gaussSigma1;
  ggp.gMu2 = 0.0;
  ggp.giSigma2 = 0.0;
  ggp.gRepulsive = 0.0;
  pairlistGauss.add(ggp);
  numGaussPair++;
  GroGaussPair ggp2;
  ggp2.indxGaussA = indexB;
  ggp2.indxGaussB = indexA;
  ggp2.gA = gaussA;
  ggp2.gMu1 = gaussMu1;
  ggp2.giSigma1 = gaussSigma1;
  ggp2.gMu2 = 0.0;
  ggp2.giSigma2 = 0.0;
  ggp2.gRepulsive = 0.0;
  numGaussPair++;
  pairlistGauss.add(ggp2);
  return 0;
}

int PairTable::addPairLJType2	(	int	typea,
		int	typeb,
		Real	c6,
		Real	c12
	)

Definition at line 1469 of file GromacsTopFile.C.

References ResizeArray< T >::add(), GroLJPair::c12pair, GroLJPair::c6pair, GroLJPair::indxLJA, GroLJPair::indxLJB, and numLJPair.

Referenced by GromacsTopFile::GromacsTopFile().

                                                                               {
  GroLJPair glp;
  glp.indxLJA = indexA;
  glp.indxLJB = indexB;
  glp.c6pair = pairC6;
  glp.c12pair = pairC12;
  pairlistLJ.add(glp);
  numLJPair++;
  return 0;

  // Insert the second copy
  GroLJPair glp2;
  glp2.indxLJA = indexB;
  glp2.indxLJB = indexA;
  glp2.c6pair = pairC6;
  glp2.c12pair = pairC12;
  pairlistLJ.add(glp2);
  numLJPair++;
  return 0;
}

void PairTable::getPairGaussArrays2	(	int *	indexA,
		int *	indexB,
		Real *	gaussA,
		Real *	gaussMu1,
		Real *	gaussSigma1,
		Real *	gaussMu2,
		Real *	gaussSigma2,
		Real *	gaussRepulsive
	)

Definition at line 1540 of file GromacsTopFile.C.

References ResizeArray< T >::begin(), ResizeArray< T >::end(), GroGaussCompare(), numGaussPair, and sort.

Referenced by GromacsTopFile::getPairGaussArrays2().

                                                         {
  std::sort(pairlistGauss.begin(),pairlistGauss.end(),GroGaussCompare);
  for(int i = 0; i < numGaussPair; i++) {
    indexA[i] = pairlistGauss[i].indxGaussA;
    indexB[i] = pairlistGauss[i].indxGaussB;
    gaussA[i] = pairlistGauss[i].gA;
    gaussMu1[i] = pairlistGauss[i].gMu1;
    gaussSigma1[i] = pairlistGauss[i].giSigma1;
    gaussMu2[i] = pairlistGauss[i].gMu2;
    gaussSigma2[i] = pairlistGauss[i].giSigma2;
    gaussRepulsive[i] = pairlistGauss[i].gRepulsive;
  }
}

void PairTable::getPairLJArrays2	(	int *	indexA,
		int *	indexB,
		Real *	pairC6,
		Real *	pairC12
	)

Definition at line 1528 of file GromacsTopFile.C.

References ResizeArray< T >::begin(), ResizeArray< T >::end(), GroLJCompare(), numLJPair, and sort.

Referenced by GromacsTopFile::getPairLJArrays2().

                                                                                      {

  std::sort(pairlistLJ.begin(),pairlistLJ.end(),GroLJCompare);
  ResizeArray<GroLJPair>::iterator it;
  for(int i = 0; i < numLJPair; i++) {  
    indexA[i] = pairlistLJ[i].indxLJA;
    indexB[i] = pairlistLJ[i].indxLJB;
    pairC6[i] = pairlistLJ[i].c6pair;
    pairC12[i] = pairlistLJ[i].c12pair;
    }
}

bool PairTable::GroGaussCompare ( GroGaussPair  A, GroGaussPair  B  )

static

Definition at line 1565 of file GromacsTopFile.C.

References GroGaussPair::indxGaussA, and GroGaussPair::indxGaussB.

Referenced by getPairGaussArrays2().

                                                               {
  if(A.indxGaussA < B.indxGaussA) {
    return true;
  } else if(A.indxGaussA == B.indxGaussA) {
    return (A.indxGaussB < B.indxGaussB);
  } 
  return false;
}

bool PairTable::GroLJCompare ( GroLJPair  A, GroLJPair  B  )

static

Definition at line 1556 of file GromacsTopFile.C.

References GroLJPair::indxLJA, and GroLJPair::indxLJB.

Referenced by getPairLJArrays2().

                                                      {
  if(A.indxLJA < B.indxLJA) {
    return true;
  } else if(A.indxLJA == B.indxLJA) {
    return (A.indxLJB < B.indxLJB);
  } 
  return false;
}

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

• GromacsTopFile.h
• GromacsTopFile.C