add missing aspherical particle info to restart files (71f13cee) · Commits · 郑智淋 / lammps

src/atom_vec_ellipsoid.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -61,7 +61,7 @@ AtomVecEllipsoid::AtomVecEllipsoid(LAMMPS *lmp) : AtomVec(lmp)
		fields_border = (char *) "rmass";
		fields_border_vel = (char *) "rmass angmom";
		fields_exchange = (char *) "rmass angmom";
		fields_restart = (char *) "rmass angmom ellipsoid";
		fields_restart = (char *) "rmass angmom";
		fields_create = (char *) "rmass angmom ellipsoid";
		fields_data_atom = (char *) "id type ellipsoid rmass x";
		fields_data_vel = (char *) "id v angmom";

+3 −2

Original line number	Diff line number	Diff line
		@@ -17,7 +17,7 @@
		#define MAGIC_STRING "LammpS RestartT"
		#define ENDIAN 0x0001
		#define ENDIANSWAP 0x1000
		#define FORMAT_REVISION 1
		#define FORMAT_REVISION 2

		enum{VERSION,SMALLINT,TAGINT,BIGINT,
		UNITS,NTIMESTEP,DIMENSION,NPROCS,PROCGRID,
		@@ -36,7 +36,8 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT,
		ATOM_ID,ATOM_MAP_STYLE,ATOM_MAP_USER,ATOM_SORTFREQ,ATOM_SORTBIN,
		COMM_MODE,COMM_CUTOFF,COMM_VEL,NO_PAIR,
		EXTRA_BOND_PER_ATOM,EXTRA_ANGLE_PER_ATOM,EXTRA_DIHEDRAL_PER_ATOM,
		EXTRA_IMPROPER_PER_ATOM,EXTRA_SPECIAL_PER_ATOM,ATOM_MAXSPECIAL};
		EXTRA_IMPROPER_PER_ATOM,EXTRA_SPECIAL_PER_ATOM,ATOM_MAXSPECIAL,
		NELLIPSOIDS,NLINES,NTRIS,NBODIES};

		#define LB_FACTOR 1.1

+8 −0

Original line number	Diff line number	Diff line
		@@ -884,6 +884,14 @@ void ReadRestart::header()
		atom->extra_improper_per_atom = read_int();
		} else if (flag == ATOM_MAXSPECIAL) {
		atom->maxspecial = read_int();
		} else if (flag == NELLIPSOIDS) {
		atom->nellipsoids = read_bigint();
		} else if (flag == NLINES) {
		atom->nlines = read_bigint();
		} else if (flag == NTRIS) {
		atom->ntris = read_bigint();
		} else if (flag == NBODIES) {
		atom->nbodies = read_bigint();

		// for backward compatibility
		} else if (flag == EXTRA_SPECIAL_PER_ATOM) {

+5 −0

Original line number	Diff line number	Diff line
		@@ -504,6 +504,11 @@ void WriteRestart::header()
		write_int(EXTRA_IMPROPER_PER_ATOM,atom->extra_improper_per_atom);
		write_int(ATOM_MAXSPECIAL,atom->maxspecial);

		write_bigint(NELLIPSOIDS,atom->nellipsoids);
		write_bigint(NLINES,atom->nlines);
		write_bigint(NTRIS,atom->ntris);
		write_bigint(NBODIES,atom->nbodies);

		// -1 flag signals end of header

		int flag = -1;