replace extra_special with maxspecial in restarts (7f8302b6) · Commits · 郑智淋 / lammps

src/read_restart.cpp

+3 −3

Original line number	Diff line number	Diff line
		@@ -64,7 +64,7 @@ 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};
		EXTRA_IMPROPER_PER_ATOM,MAXSPECIAL};

		#define LB_FACTOR 1.1

		@@ -924,8 +924,8 @@ void ReadRestart::header(int incompatible)
		atom->extra_dihedral_per_atom = read_int();
		} else if (flag == EXTRA_IMPROPER_PER_ATOM) {
		atom->extra_improper_per_atom = read_int();
		} else if (flag == EXTRA_SPECIAL_PER_ATOM) {
		force->special_extra = read_int();
		} else if (flag == MAXSPECIAL) {
		atom->maxspecial = read_int();

		} else error->all(FLERR,"Invalid flag in header section of restart file");

+2 −2

Original line number	Diff line number	Diff line
		@@ -63,7 +63,7 @@ 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};
		EXTRA_IMPROPER_PER_ATOM,MAXSPECIAL};

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

		@@ -533,7 +533,7 @@ void WriteRestart::header()
		write_int(EXTRA_ANGLE_PER_ATOM,atom->extra_angle_per_atom);
		write_int(EXTRA_DIHEDRAL_PER_ATOM,atom->extra_dihedral_per_atom);
		write_int(EXTRA_IMPROPER_PER_ATOM,atom->extra_improper_per_atom);
		write_int(EXTRA_SPECIAL_PER_ATOM,force->special_extra);
		write_int(MAXSPECIAL,atom->maxspecial);

		// -1 flag signals end of header