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prevent memory leaks in pair style tersoff/table

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This commit is contained in:
Axel Kohlmeyer
2020-06-18 16:13:02 -04:00
parent b83fab92bf
commit fcdd2c5026
1 changed files with 25 additions and 16 deletions
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41
src/USER-MISC/pair_tersoff_table.cpp
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@ -61,14 +61,21 @@ PairTersoffTable::PairTersoffTable(LAMMPS *lmp) : Pair(lmp)
manybody_flag = 1;
nelements = 0;
elements = NULL;
elements = nullptr;
nparams = maxparam = 0;
params = NULL;
elem2param = NULL;
params = nullptr;
elem2param = nullptr;
allocated = 0;
preGtetaFunction = preGtetaFunctionDerived = NULL;
preCutoffFunction = preCutoffFunctionDerived = NULL;
preGtetaFunction = preGtetaFunctionDerived = nullptr;
preCutoffFunction = preCutoffFunctionDerived = nullptr;
exponential = nullptr;
gtetaFunction = nullptr;
gtetaFunctionDerived = nullptr;
cutoffFunction = nullptr;
cutoffFunctionDerived = nullptr;
betaZetaPower = nullptr;
betaZetaPowerDerived = nullptr;
}
/* ----------------------------------------------------------------------
@ -88,9 +95,9 @@ PairTersoffTable::~PairTersoffTable()
memory->destroy(cutsq);
delete [] map;
deallocateGrids();
deallocatePreLoops();
}
deallocateGrids();
deallocatePreLoops();
}
/* ---------------------------------------------------------------------- */
@ -525,13 +532,15 @@ void PairTersoffTable::deallocatePreLoops(void)
void PairTersoffTable::allocatePreLoops(void)
{
memory->create(preGtetaFunction,leadingDimensionInteractionList,leadingDimensionInteractionList,"tersofftable:preGtetaFunction");
memory->create(preGtetaFunctionDerived,leadingDimensionInteractionList,leadingDimensionInteractionList,"tersofftable:preGtetaFunctionDerived");
memory->create(preCutoffFunction,leadingDimensionInteractionList,"tersofftable:preCutoffFunction");
memory->create(preCutoffFunctionDerived,leadingDimensionInteractionList,"tersofftable:preCutoffFunctionDerived");
deallocatePreLoops();
memory->create(preGtetaFunction,leadingDimensionInteractionList,
leadingDimensionInteractionList,"tersofftable:preGtetaFunction");
memory->create(preGtetaFunctionDerived,leadingDimensionInteractionList,
leadingDimensionInteractionList,"tersofftable:preGtetaFunctionDerived");
memory->create(preCutoffFunction,leadingDimensionInteractionList,
"tersofftable:preCutoffFunction");
memory->create(preCutoffFunctionDerived,leadingDimensionInteractionList,
"tersofftable:preCutoffFunctionDerived");
}
void PairTersoffTable::deallocateGrids()
@ -557,6 +566,8 @@ void PairTersoffTable::allocateGrids(void)
double r, minMu, maxLambda, maxCutoff;
double const PI=acos(-1.0);
deallocateGrids();
// exponential
// find min and max argument
@ -569,9 +580,7 @@ void PairTersoffTable::allocateGrids(void)
maxCutoff=cutmax;
minArgumentExponential=minMu*GRIDSTART;
numGridPointsExponential=(int)((maxLambda*maxCutoff-minArgumentExponential)*GRIDDENSITY_EXP)+2;
memory->create(exponential,numGridPointsExponential,"tersofftable:exponential");
r = minArgumentExponential;