From 783839e98593bdcb568bf651529b0d1b6f5226db Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 16 Jul 2018 15:21:52 -0400 Subject: [PATCH] add support for restarting extra/XXX/per/atom settings in binary restarts --- src/read_restart.cpp | 15 ++++++++++++++- src/write_restart.cpp | 10 +++++++++- 2 files changed, 23 insertions(+), 2 deletions(-) diff --git a/src/read_restart.cpp b/src/read_restart.cpp index 1164de6faa..7d8e6ca395 100644 --- a/src/read_restart.cpp +++ b/src/read_restart.cpp @@ -62,7 +62,9 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT, MULTIPROC,MPIIO,PROCSPERFILE,PERPROC, IMAGEINT,BOUNDMIN,TIMESTEP, ATOM_ID,ATOM_MAP_STYLE,ATOM_MAP_USER,ATOM_SORTFREQ,ATOM_SORTBIN, - COMM_MODE,COMM_CUTOFF,COMM_VEL,NO_PAIR}; + 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}; #define LB_FACTOR 1.1 @@ -914,6 +916,17 @@ void ReadRestart::header(int incompatible) } else if (flag == COMM_VEL) { comm->ghost_velocity = read_int(); + } else if (flag == EXTRA_BOND_PER_ATOM) { + atom->extra_bond_per_atom = read_int(); + } else if (flag == EXTRA_ANGLE_PER_ATOM) { + atom->extra_angle_per_atom = read_int(); + } else if (flag == EXTRA_DIHEDRAL_PER_ATOM) { + 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 error->all(FLERR,"Invalid flag in header section of restart file"); flag = read_int(); diff --git a/src/write_restart.cpp b/src/write_restart.cpp index 69b731870d..1bfbb382a8 100644 --- a/src/write_restart.cpp +++ b/src/write_restart.cpp @@ -61,7 +61,9 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT, MULTIPROC,MPIIO,PROCSPERFILE,PERPROC, IMAGEINT,BOUNDMIN,TIMESTEP, ATOM_ID,ATOM_MAP_STYLE,ATOM_MAP_USER,ATOM_SORTFREQ,ATOM_SORTBIN, - COMM_MODE,COMM_CUTOFF,COMM_VEL,NO_PAIR}; + 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}; /* ---------------------------------------------------------------------- */ @@ -527,6 +529,12 @@ void WriteRestart::header() write_double(COMM_CUTOFF,comm->cutghostuser); write_int(COMM_VEL,comm->ghost_velocity); + write_int(EXTRA_BOND_PER_ATOM,atom->extra_bond_per_atom); + 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); + // -1 flag signals end of header int flag = -1;