prevent memory leaks in pair style tersoff/table (fcdd2c50) · Commits · 郑智淋 / lammps

src/USER-MISC/pair_tersoff_table.cpp

+25 −16

Original line number	Diff line number	Diff line
		@@ -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;
		}

		/* ----------------------------------------------------------------------
		@@ -88,10 +95,10 @@ PairTersoffTable::~PairTersoffTable()
		memory->destroy(cutsq);
		delete [] map;

		}
		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)((maxLambdamaxCutoff-minArgumentExponential)GRIDDENSITY_EXP)+2;

		memory->create(exponential,numGridPointsExponential,"tersofftable:exponential");

		r = minArgumentExponential;

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