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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11192 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-01-08 20:38:38 +00:00
parent 1924cc47bf
commit 21833c99de
8 changed files with 272 additions and 69 deletions
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11
src/atom.cpp
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@ -1205,7 +1205,8 @@ int Atom::find_molecule(char *id)
}
/* ----------------------------------------------------------------------
add info for iatom from molecule template onemol to current atom ilocal
add info to current atom ilocal from molecule template onemol and its iatom
offset = atom ID preceeding IDs of atoms in this molecule
------------------------------------------------------------------------- */
void Atom::add_molecule_atom(Molecule *onemol, int iatom,
@ -1255,7 +1256,15 @@ void Atom::add_molecule_atom(Molecule *onemol, int iatom,
}
}
// error check against maxspecial in case user has not done one of these:
// create_box extra/special/per/atom N
// read_data extra special per atom N
// special_bonds extra N
// if explicitly used special_bonds, may not have maintained extra
if (onemol->specialflag) {
if (onemol->maxspecial > maxspecial)
error->one(FLERR,"Molecule file special bond counts are too large");
nspecial[ilocal][0] = onemol->nspecial[iatom][0];
nspecial[ilocal][1] = onemol->nspecial[iatom][1];
int n = nspecial[ilocal][2] = onemol->nspecial[iatom][2];