Fixed initialization of arrays in computes (95dde5c0) · Commits · 郑智淋 / lammps

src/compute_cna_atom.cpp

+2 −4

Original line number	Diff line number	Diff line
		@@ -42,7 +42,8 @@ enum{NCOMMON,NBOND,MAXBOND,MINBOND};
		/* ---------------------------------------------------------------------- */

		ComputeCNAAtom::ComputeCNAAtom(LAMMPS lmp, int narg, char *arg) :
		Compute(lmp, narg, arg)
		Compute(lmp, narg, arg),
		nearest(NULL), nnearest(NULL), pattern(NULL)
		{
		if (narg != 4) error->all(FLERR,"Illegal compute cna/atom command");

		@@ -54,9 +55,6 @@ ComputeCNAAtom::ComputeCNAAtom(LAMMPS lmp, int narg, char *arg) :
		cutsq = cutoff*cutoff;

		nmax = 0;
		nearest = NULL;
		nnearest = NULL;
		pattern = NULL;
		}

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

+2 −3

Original line number	Diff line number	Diff line
		@@ -28,7 +28,8 @@ enum{ONCE,NFREQ,EVERY};
		/* ---------------------------------------------------------------------- */

		ComputeCOMChunk::ComputeCOMChunk(LAMMPS lmp, int narg, char *arg) :
		Compute(lmp, narg, arg)
		Compute(lmp, narg, arg),
		idchunk(NULL), masstotal(NULL), massproc(NULL), com(NULL), comall(NULL)
		{
		if (narg != 4) error->all(FLERR,"Illegal compute com/chunk command");

		@@ -50,8 +51,6 @@ ComputeCOMChunk::ComputeCOMChunk(LAMMPS lmp, int narg, char *arg) :

		nchunk = 1;
		maxchunk = 0;
		massproc = masstotal = NULL;
		com = comall = NULL;
		allocate();

		firstflag = massneed = 1;

+2 −2

Original line number	Diff line number	Diff line
		@@ -32,7 +32,8 @@ using namespace LAMMPS_NS;
		/* ---------------------------------------------------------------------- */

		ComputeContactAtom::ComputeContactAtom(LAMMPS lmp, int narg, char *arg) :
		Compute(lmp, narg, arg)
		Compute(lmp, narg, arg),
		contact(NULL)
		{
		if (narg != 3) error->all(FLERR,"Illegal compute contact/atom command");

		@@ -41,7 +42,6 @@ ComputeContactAtom::ComputeContactAtom(LAMMPS lmp, int narg, char *arg) :
		comm_reverse = 1;

		nmax = 0;
		contact = NULL;

		// error checks

+2 −3

Original line number	Diff line number	Diff line
		@@ -32,7 +32,8 @@ using namespace LAMMPS_NS;
		/* ---------------------------------------------------------------------- */

		ComputeCoordAtom::ComputeCoordAtom(LAMMPS lmp, int narg, char *arg) :
		Compute(lmp, narg, arg)
		Compute(lmp, narg, arg),
		typelo(NULL), typehi(NULL), cvec(NULL), carray(NULL)
		{
		if (narg < 4) error->all(FLERR,"Illegal compute coord/atom command");

		@@ -65,8 +66,6 @@ ComputeCoordAtom::ComputeCoordAtom(LAMMPS lmp, int narg, char *arg) :
		else size_peratom_cols = ncol;

		nmax = 0;
		cvec = NULL;
		carray = NULL;
		}

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