Unverified Commit a3b6f38a authored by Steve Plimpton's avatar Steve Plimpton Committed by GitHub
Browse files

Merge pull request #1003 from akohlmey/restart_extra_flags 

include support for 'extra/XXX/per/atom' info in restart files
parents c5890292 783839e9

src/read_restart.cpp

+14 −1
Original line number Diff line number Diff line
@@ -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();

src/write_restart.cpp

+9 −1
Original line number Diff line number Diff line
@@ -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;

CRA Git | Maintained and supported by SUSTech CRA and CCSE