Fixed initialization of arrays in computes (3e793d6e) · Commits · 郑智淋 / lammps

src/compute_dihedral.cpp

+2 −1

Original line number	Diff line number	Diff line
		@@ -24,7 +24,8 @@ using namespace LAMMPS_NS;
		/* ---------------------------------------------------------------------- */

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

+2 −3

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

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

		@@ -56,8 +57,6 @@ ComputeDihedralLocal::ComputeDihedralLocal(LAMMPS lmp, int narg, char *arg) :
		}

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

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

+3 −5

Original line number	Diff line number	Diff line
		@@ -30,7 +30,9 @@ enum { MASSCENTER, GEOMCENTER };
		/* ---------------------------------------------------------------------- */

		ComputeDipoleChunk::ComputeDipoleChunk(LAMMPS lmp, int narg, char *arg) :
		Compute(lmp, narg, arg)
		Compute(lmp, narg, arg),
		idchunk(NULL), massproc(NULL), masstotal(NULL), chrgproc(NULL), chrgtotal(NULL), com(NULL),
		comall(NULL), dipole(NULL), dipoleall(NULL)
		{
		if ((narg != 4) && (narg != 5)) error->all(FLERR,"Illegal compute dipole/chunk command");

		@@ -60,10 +62,6 @@ ComputeDipoleChunk::ComputeDipoleChunk(LAMMPS lmp, int narg, char *arg) :

		nchunk = 1;
		maxchunk = 0;
		massproc = masstotal = NULL;
		chrgproc = chrgtotal = NULL;
		com = comall = NULL;
		dipole = dipoleall = NULL;
		allocate();
		}

+2 −2

Original line number	Diff line number	Diff line
		@@ -29,7 +29,8 @@ using namespace LAMMPS_NS;
		/* ---------------------------------------------------------------------- */

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

		@@ -76,7 +77,6 @@ ComputeDisplaceAtom::ComputeDisplaceAtom(LAMMPS lmp, int narg, char *arg) :
		// per-atom displacement array

		nmax = 0;
		displace = NULL;
		}

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

+2 −2

Original line number	Diff line number	Diff line
		@@ -29,7 +29,8 @@ using namespace LAMMPS_NS;

		ComputeErotateSphereAtom::
		ComputeErotateSphereAtom(LAMMPS lmp, int narg, char *arg) :
		Compute(lmp, narg, arg)
		Compute(lmp, narg, arg),
		erot(NULL)
		{
		if (narg != 3)
		error->all(FLERR,"Illegal compute erotate/sphere//atom command");
		@@ -43,7 +44,6 @@ ComputeErotateSphereAtom(LAMMPS lmp, int narg, char *arg) :
		error->all(FLERR,"Compute erotate/sphere/atom requires atom style sphere");

		nmax = 0;
		erot = NULL;
		}

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