Merge pull request #2092 from lammps/omega-angmom (d39457e4) · Commits · 郑智淋 / lammps

src/PERI/atom_vec_peri.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -64,7 +64,7 @@ AtomVecPeri::AtomVecPeri(LAMMPS *lmp) : AtomVec(lmp)
		fields_restart = (char *) "rmass vfrac s0 x0";
		fields_create = (char *) "rmass vfrac s0 x0";
		fields_data_atom = (char *) "id type vfrac rmass x";
		fields_data_vel = (char *) "id v omega";
		fields_data_vel = (char *) "id v";

		setup_fields();
		}

+1 −1

Original line number	Diff line number	Diff line
		@@ -56,7 +56,7 @@ AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp)
		fields_restart = (char *) "sp";
		fields_create = (char *) "sp";
		fields_data_atom = (char *) "id type x sp";
		fields_data_vel = (char *) "id v omega";
		fields_data_vel = (char *) "id v";

		setup_fields();
		}

+5 −0

Original line number	Diff line number	Diff line
		@@ -84,6 +84,7 @@ void AtomVecEllipsoid::grow_pointers()
		{
		ellipsoid = atom->ellipsoid;
		rmass = atom->rmass;
		angmom = atom->angmom;
		}

		/* ----------------------------------------------------------------------
		@@ -444,6 +445,10 @@ void AtomVecEllipsoid::data_atom_post(int ilocal)

		if (rmass[ilocal] <= 0.0)
		error->one(FLERR,"Invalid density in Atoms section of data file");

		angmom[ilocal][0] = 0.0;
		angmom[ilocal][1] = 0.0;
		angmom[ilocal][2] = 0.0;
		}

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

+1 −0

Original line number	Diff line number	Diff line
		@@ -65,6 +65,7 @@ class AtomVecEllipsoid : public AtomVec {
		private:
		int *ellipsoid;
		double *rmass;
		double **angmom;

		int nghost_bonus,nmax_bonus;
		int ellipsoid_flag;

+5 −0

Original line number	Diff line number	Diff line
		@@ -109,6 +109,7 @@ void AtomVecSphere::grow_pointers()
		{
		radius = atom->radius;
		rmass = atom->rmass;
		omega = atom->omega;
		}

		/* ----------------------------------------------------------------------
		@@ -135,6 +136,10 @@ void AtomVecSphere::data_atom_post(int ilocal)

		if (rmass[ilocal] <= 0.0)
		error->one(FLERR,"Invalid density in Atoms section of data file");

		omega[ilocal][0] = 0.0;
		omega[ilocal][1] = 0.0;
		omega[ilocal][2] = 0.0;
		}

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