diff --git a/doc/src/special_bonds.txt b/doc/src/special_bonds.txt index 283aad6c2d326b77111ffc94fc01d9bfde888249..e90535e65fa105517353af3ce593da6580b823bc 100644 --- a/doc/src/special_bonds.txt +++ b/doc/src/special_bonds.txt @@ -13,7 +13,7 @@ special_bonds command :h3 special_bonds keyword values ... :pre one or more keyword/value pairs may be appended :ulb,l -keyword = {amber} or {charmm} or {dreiding} or {fene} or {lj/coul} or {lj} or {coul} or {angle} or {dihedral} or {extra} :l +keyword = {amber} or {charmm} or {dreiding} or {fene} or {lj/coul} or {lj} or {coul} or {angle} or {dihedral} :l {amber} values = none {charmm} values = none {dreiding} values = none @@ -219,7 +219,7 @@ each time the command is issued. [Default:] All 3 Lennard-Jones and 3 Coulombic weighting coefficients = 0.0, -angle = no, dihedral = no, and extra = 0. +angle = no, dihedral = no. :line diff --git a/src/read_restart.cpp b/src/read_restart.cpp index 9be035e1a1ec1ab18ad869eaf21efe2f8f147038..252c48d251ec8aefb414779752c6699e21d539ec 100644 --- a/src/read_restart.cpp +++ b/src/read_restart.cpp @@ -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,EXTRA_SPECIAL_PER_ATOM,ATOM_MAXSPECIAL}; #define LB_FACTOR 1.1 @@ -926,6 +926,8 @@ void ReadRestart::header(int incompatible) atom->extra_improper_per_atom = read_int(); } else if (flag == EXTRA_SPECIAL_PER_ATOM) { force->special_extra = read_int(); + } else if (flag == ATOM_MAXSPECIAL) { + atom->maxspecial = read_int(); } else error->all(FLERR,"Invalid flag in header section of restart file"); diff --git a/src/write_restart.cpp b/src/write_restart.cpp index edb6dfa7e8a4171fd5304ab9371e89362fddbbcb..e0e17cd2928c149ca610802d691cd53d3ea91ba6 100644 --- a/src/write_restart.cpp +++ b/src/write_restart.cpp @@ -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,EXTRA_SPECIAL_PER_ATOM,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(ATOM_MAXSPECIAL,atom->maxspecial); // -1 flag signals end of header