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#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) |
Definition at line 438 of file GromacsTopFile.h.
Definition at line 1490 of file GromacsTopFile.C.
Referenced by addPairGaussType2(), and GromacsTopFile::GromacsTopFile().
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().
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< Elem >::add(), GroGaussPair::gA, GroGaussPair::giSigma1, GroGaussPair::giSigma2, GroGaussPair::gMu1, GroGaussPair::gMu2, GroGaussPair::gRepulsive, GroGaussPair::indxGaussA, GroGaussPair::indxGaussB, and numGaussPair.
Definition at line 1469 of file GromacsTopFile.C.
References ResizeArray< Elem >::add(), GroLJPair::c12pair, GroLJPair::c6pair, GroLJPair::indxLJA, GroLJPair::indxLJB, and numLJPair.
Referenced by GromacsTopFile::GromacsTopFile().
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< Elem >::begin(), ResizeArray< Elem >::end(), GroGaussCompare(), and numGaussPair.
Referenced by GromacsTopFile::getPairGaussArrays2().
Definition at line 1528 of file GromacsTopFile.C.
References ResizeArray< Elem >::begin(), ResizeArray< Elem >::end(), GroLJCompare(), and numLJPair.
Referenced by GromacsTopFile::getPairLJArrays2().
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Definition at line 1565 of file GromacsTopFile.C.
References GroGaussPair::indxGaussA, and GroGaussPair::indxGaussB.
Referenced by getPairGaussArrays2().
Definition at line 1556 of file GromacsTopFile.C.
References GroLJPair::indxLJA, and GroLJPair::indxLJB.
Referenced by getPairLJArrays2().