forked from lijiext/lammps
Merge pull request #1003 from akohlmey/restart_extra_flags
include support for 'extra/XXX/per/atom' info in restart files
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commit
a3b6f38a42
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@ -62,7 +62,9 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT,
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MULTIPROC,MPIIO,PROCSPERFILE,PERPROC,
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IMAGEINT,BOUNDMIN,TIMESTEP,
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ATOM_ID,ATOM_MAP_STYLE,ATOM_MAP_USER,ATOM_SORTFREQ,ATOM_SORTBIN,
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COMM_MODE,COMM_CUTOFF,COMM_VEL,NO_PAIR};
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COMM_MODE,COMM_CUTOFF,COMM_VEL,NO_PAIR,
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EXTRA_BOND_PER_ATOM,EXTRA_ANGLE_PER_ATOM,EXTRA_DIHEDRAL_PER_ATOM,
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EXTRA_IMPROPER_PER_ATOM,EXTRA_SPECIAL_PER_ATOM};
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#define LB_FACTOR 1.1
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@ -914,6 +916,17 @@ void ReadRestart::header(int incompatible)
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} else if (flag == COMM_VEL) {
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comm->ghost_velocity = read_int();
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} else if (flag == EXTRA_BOND_PER_ATOM) {
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atom->extra_bond_per_atom = read_int();
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} else if (flag == EXTRA_ANGLE_PER_ATOM) {
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atom->extra_angle_per_atom = read_int();
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} else if (flag == EXTRA_DIHEDRAL_PER_ATOM) {
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atom->extra_dihedral_per_atom = read_int();
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} else if (flag == EXTRA_IMPROPER_PER_ATOM) {
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atom->extra_improper_per_atom = read_int();
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} else if (flag == EXTRA_SPECIAL_PER_ATOM) {
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force->special_extra = read_int();
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} else error->all(FLERR,"Invalid flag in header section of restart file");
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flag = read_int();
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@ -61,7 +61,9 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT,
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MULTIPROC,MPIIO,PROCSPERFILE,PERPROC,
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IMAGEINT,BOUNDMIN,TIMESTEP,
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ATOM_ID,ATOM_MAP_STYLE,ATOM_MAP_USER,ATOM_SORTFREQ,ATOM_SORTBIN,
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COMM_MODE,COMM_CUTOFF,COMM_VEL,NO_PAIR};
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COMM_MODE,COMM_CUTOFF,COMM_VEL,NO_PAIR,
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EXTRA_BOND_PER_ATOM,EXTRA_ANGLE_PER_ATOM,EXTRA_DIHEDRAL_PER_ATOM,
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EXTRA_IMPROPER_PER_ATOM,EXTRA_SPECIAL_PER_ATOM};
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/* ---------------------------------------------------------------------- */
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@ -527,6 +529,12 @@ void WriteRestart::header()
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write_double(COMM_CUTOFF,comm->cutghostuser);
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write_int(COMM_VEL,comm->ghost_velocity);
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write_int(EXTRA_BOND_PER_ATOM,atom->extra_bond_per_atom);
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write_int(EXTRA_ANGLE_PER_ATOM,atom->extra_angle_per_atom);
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write_int(EXTRA_DIHEDRAL_PER_ATOM,atom->extra_dihedral_per_atom);
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write_int(EXTRA_IMPROPER_PER_ATOM,atom->extra_improper_per_atom);
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write_int(EXTRA_SPECIAL_PER_ATOM,force->special_extra);
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// -1 flag signals end of header
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int flag = -1;
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