Fixed initialization of arrays in computes (fcd54f02) · Commits · 郑智淋 / lammps

src/compute_orientorder_atom.cpp

+2 −7

Original line number	Diff line number	Diff line
		@@ -45,7 +45,8 @@ using namespace std;
		/* ---------------------------------------------------------------------- */

		ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS lmp, int narg, char *arg) :
		Compute(lmp, narg, arg)
		Compute(lmp, narg, arg),
		distsq(NULL), nearest(NULL), rlist(NULL), qlist(NULL), qnarray(NULL), qnm_r(NULL), qnm_i(NULL)
		{
		if (narg < 3 ) error->all(FLERR,"Illegal compute orientorder/atom command");

		@@ -109,13 +110,7 @@ ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS lmp, int narg, char *arg
		size_peratom_cols = ncol;

		nmax = 0;
		qnarray = NULL;
		maxneigh = 0;
		distsq = NULL;
		nearest = NULL;
		rlist = NULL;
		qnm_r = NULL;
		qnm_i = NULL;
		}

		/* ---------------------------------------------------------------------- */

+2 −1

Original line number	Diff line number	Diff line
		@@ -26,7 +26,8 @@ enum{EPAIR,EVDWL,ECOUL};
		/* ---------------------------------------------------------------------- */

		ComputePair::ComputePair(LAMMPS lmp, int narg, char *arg) :
		Compute(lmp, narg, arg)
		Compute(lmp, narg, arg),
		pstyle(NULL), pair(NULL), one(NULL)
		{
		if (narg < 4 \|\| narg > 5) error->all(FLERR,"Illegal compute pair command");

+2 −3

Original line number	Diff line number	Diff line
		@@ -36,7 +36,8 @@ enum{TYPE,RADIUS};
		/* ---------------------------------------------------------------------- */

		ComputePairLocal::ComputePairLocal(LAMMPS lmp, int narg, char *arg) :
		Compute(lmp, narg, arg)
		Compute(lmp, narg, arg),
		pstyle(NULL), pindex(NULL), vector(NULL), array(NULL)
		{
		if (narg < 4) error->all(FLERR,"Illegal compute pair/local command");

		@@ -96,8 +97,6 @@ ComputePairLocal::ComputePairLocal(LAMMPS lmp, int narg, char *arg) :
		if (pstyle[i] != DIST) singleflag = 1;

		nmax = 0;
		vector = NULL;
		array = NULL;
		}

		/* ---------------------------------------------------------------------- */

+2 −2

Original line number	Diff line number	Diff line
		@@ -33,7 +33,8 @@ using namespace LAMMPS_NS;
		/* ---------------------------------------------------------------------- */

		ComputePEAtom::ComputePEAtom(LAMMPS lmp, int narg, char *arg) :
		Compute(lmp, narg, arg)
		Compute(lmp, narg, arg),
		energy(NULL)
		{
		if (narg < 3) error->all(FLERR,"Illegal compute pe/atom command");

		@@ -68,7 +69,6 @@ ComputePEAtom::ComputePEAtom(LAMMPS lmp, int narg, char *arg) :
		}

		nmax = 0;
		energy = NULL;
		}

		/* ---------------------------------------------------------------------- */

+2 −1

Original line number	Diff line number	Diff line
		@@ -34,7 +34,8 @@ using namespace LAMMPS_NS;
		/* ---------------------------------------------------------------------- */

		ComputePressure::ComputePressure(LAMMPS lmp, int narg, char *arg) :
		Compute(lmp, narg, arg)
		Compute(lmp, narg, arg),
		vptr(NULL), id_temp(NULL)
		{
		if (narg < 4) error->all(FLERR,"Illegal compute pressure command");
		if (igroup) error->all(FLERR,"Compute pressure must use group all");