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replace extra_special with maxspecial in restarts

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This commit is contained in:
jrgissing
2018-10-04 22:08:43 -06:00
parent b16a83cddc
commit 7f8302b65b
2 changed files with 5 additions and 5 deletions
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6
src/read_restart.cpp
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@ -64,7 +64,7 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT,
ATOM_ID,ATOM_MAP_STYLE,ATOM_MAP_USER,ATOM_SORTFREQ,ATOM_SORTBIN, 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_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 #define LB_FACTOR 1.1
@ -924,8 +924,8 @@ void ReadRestart::header(int incompatible)
atom->extra_dihedral_per_atom = read_int(); atom->extra_dihedral_per_atom = read_int();
} else if (flag == EXTRA_IMPROPER_PER_ATOM) { } else if (flag == EXTRA_IMPROPER_PER_ATOM) {
atom->extra_improper_per_atom = read_int(); atom->extra_improper_per_atom = read_int();
} else if (flag == EXTRA_SPECIAL_PER_ATOM) { } else if (flag == MAXSPECIAL) {
force->special_extra = read_int(); atom->maxspecial = read_int();
} else error->all(FLERR,"Invalid flag in header section of restart file"); } else error->all(FLERR,"Invalid flag in header section of restart file");

4
src/write_restart.cpp
View File

@ -63,7 +63,7 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT,
ATOM_ID,ATOM_MAP_STYLE,ATOM_MAP_USER,ATOM_SORTFREQ,ATOM_SORTBIN, 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_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_ANGLE_PER_ATOM,atom->extra_angle_per_atom);
write_int(EXTRA_DIHEDRAL_PER_ATOM,atom->extra_dihedral_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_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 // -1 flag signals end of header