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address memory leak and C versus C++ programming issues in pair style polymorphic

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This commit is contained in:
Axel Kohlmeyer
2020-06-18 13:09:58 -04:00
parent bfe42e3fbe
commit a42c68892f
2 changed files with 81 additions and 63 deletions
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58
src/MANYBODY/pair_polymorphic.cpp
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@ -47,26 +47,26 @@ PairPolymorphic::PairPolymorphic(LAMMPS *lmp) : Pair(lmp)
one_coeff = 1;
nelements = 0;
elements = NULL;
match = NULL;
pairParameters = NULL;
tripletParameters = NULL;
elem2param = NULL;
elem3param = NULL;
map = NULL;
elements = nullptr;
match = nullptr;
pairParameters = nullptr;
tripletParameters = nullptr;
elem2param = nullptr;
elem3param = nullptr;
map = nullptr;
epsilon = 0.0;
neighsize = 0;
firstneighV = NULL;
firstneighW = NULL;
firstneighW1 = NULL;
delxV = NULL;
delyV = NULL;
delzV = NULL;
drV = NULL;
delxW = NULL;
delyW = NULL;
delzW = NULL;
drW = NULL;
firstneighV = nullptr;
firstneighW = nullptr;
firstneighW1 = nullptr;
delxV = nullptr;
delyV = nullptr;
delzV = nullptr;
drV = nullptr;
delxW = nullptr;
delyW = nullptr;
delzW = nullptr;
drW = nullptr;
}
/* ----------------------------------------------------------------------
@ -79,8 +79,10 @@ PairPolymorphic::~PairPolymorphic()
for (int i = 0; i < nelements; i++) delete [] elements[i];
delete [] elements;
delete [] match;
memory->destroy(pairParameters);
memory->destroy(tripletParameters);
delete [] pairParameters;
delete [] tripletParameters;
memory->destroy(elem2param);
memory->destroy(elem3param);
if (allocated) {
@ -487,7 +489,7 @@ void PairPolymorphic::coeff(int narg, char **arg)
delete [] elements;
}
elements = new char*[atom->ntypes];
for (i = 0; i < atom->ntypes; i++) elements[i] = NULL;
for (i = 0; i < atom->ntypes; i++) elements[i] = nullptr;
nelements = 0;
for (i = 3; i < narg; i++) {
@ -581,6 +583,7 @@ void PairPolymorphic::read_file(char *file)
eta = values.next_int();
// map the elements in the potential file to LAMMPS atom types
delete [] match;
match = new int[nelements];
for (int i = 0; i < nelements; i++) {
@ -617,8 +620,10 @@ void PairPolymorphic::read_file(char *file)
// cutoffs
npair = nelements*(nelements+1)/2;
ntriple = nelements*nelements*nelements;
pairParameters = (PairParameters*) memory->srealloc(pairParameters,npair*sizeof(PairParameters), "pair:pairParameters");
tripletParameters = (TripletParameters*) memory->srealloc(tripletParameters,ntriple*sizeof(TripletParameters), "pair:tripletParameters");
delete [] pairParameters;
delete [] tripletParameters;
pairParameters = new PairParameters[npair];
tripletParameters = new TripletParameters[ntriple];
for (int i = 0; i < npair; i++) {
PairParameters & p = pairParameters[i];
@ -641,9 +646,12 @@ void PairPolymorphic::read_file(char *file)
MPI_Bcast(&ntriple, 1, MPI_INT, 0, world);
if(comm->me != 0) {
delete [] match;
match = new int[nelements];
pairParameters = (PairParameters*) memory->srealloc(pairParameters,npair*sizeof(PairParameters), "pair:pairParameters");
tripletParameters = (TripletParameters*) memory->srealloc(tripletParameters,ntriple*sizeof(TripletParameters), "pair:tripletParameters");
delete [] pairParameters;
delete [] tripletParameters;
pairParameters = new PairParameters[npair];
tripletParameters = new TripletParameters[ntriple];
}
MPI_Bcast(match, nelements, MPI_INT, 0, world);