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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-09-23 18:06:55 +00:00
parent 2d99de131d
commit 19e8c92a90
468 changed files with 4628 additions and 5204 deletions
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14
src/fix_restrain.cpp
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@ -41,7 +41,7 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
int iarg = 6;
if (narg < iarg) error->all("Illegal fix restrain command");
if (narg < iarg) error->all(FLERR,"Illegal fix restrain command");
scalar_flag = 1;
global_freq = 1;
@ -56,11 +56,11 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) :
if (strcmp(arg[5], "dihedral") == 0) {
rstyle = DIHEDRAL;
n_atoms = 4;
} else error->all("Illegal fix restrain command");
} else error->all(FLERR,"Illegal fix restrain command");
n_bonds = (narg - iarg) / (n_atoms + 1);
if (narg != iarg + n_bonds * (n_atoms + 1))
error->all("Illegal fix restrain command");
error->all(FLERR,"Illegal fix restrain command");
// allocate arrays
@ -98,7 +98,7 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) :
// require atom map to lookup atom IDs
if (atom->map_style == 0)
error->all("Fix restrain requires an atom map, see atom_modify");
error->all(FLERR,"Fix restrain requires an atom map, see atom_modify");
}
/* ---------------------------------------------------------------------- */
@ -218,7 +218,7 @@ void FixRestrain::restrain_dihedral()
BIGINT_FORMAT,
atom_id[n][0],atom_id[n][1],atom_id[n][2],atom_id[n][3],
comm->me,update->ntimestep);
error->one(str);
error->one(FLERR,str);
}
} else {
if ((i1 == -1 || i1 >= nlocal) && (i2 == -1 || i2 >= nlocal) &&
@ -230,7 +230,7 @@ void FixRestrain::restrain_dihedral()
BIGINT_FORMAT,
atom_id[n][0],atom_id[n][1],atom_id[n][2],atom_id[n][3],
comm->me,update->ntimestep);
error->one(str);
error->one(FLERR,str);
}
}
@ -291,7 +291,7 @@ void FixRestrain::restrain_dihedral()
sprintf(str,"Restrain problem: %d " BIGINT_FORMAT " %d %d %d %d",
me,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(str);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1][0],x[i1][1],x[i1][2]);
fprintf(screen," 2nd atom: %d %g %g %g\n",