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

src/compute_orientorder_atom.cpp

+2 −7

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

	ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS lmp, int narg, char *arg) :		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");		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;		size_peratom_cols = ncol;

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

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

+2 −1

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

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

+2 −3

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

	ComputePairLocal::ComputePairLocal(LAMMPS lmp, int narg, char *arg) :		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");		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;		if (pstyle[i] != DIST) singleflag = 1;

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

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

+2 −2

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

	ComputePEAtom::ComputePEAtom(LAMMPS lmp, int narg, char *arg) :		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");		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;		nmax = 0;
	energy = NULL;
	}		}

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

+2 −1

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

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