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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11328 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2014-01-25 22:46:08 +00:00
parent 2f6a46a2be
commit 0ce16af78b
63 changed files with 2943 additions and 798 deletions
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22
src/MISC/fix_deposit.cpp
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@ -103,9 +103,14 @@ FixDeposit::FixDeposit(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Fix deposit molecule must have coordinates");
if (onemol->typeflag == 0)
error->all(FLERR,"Fix deposit molecule must have atom types");
if (ntype+onemol->maxtype <= 0 || ntype+onemol->maxtype > atom->ntypes)
if (ntype+onemol->ntypes <= 0 || ntype+onemol->ntypes > atom->ntypes)
error->all(FLERR,"Invalid atom type in fix deposit mol command");
if (atom->molecular == 2 && onemol != atom->avec->onemols[0])
error->all(FLERR,"Fix deposit molecule template ID must be same "
"as atom style template ID");
onemol->check_attributes(0);
// fix deposit uses geoemetric center of molecule for insertion
onemol->compute_center();
@ -216,7 +221,8 @@ void FixDeposit::init()
int tmp;
if (onemol != (Molecule *) fixrigid->extract("onemol",tmp))
error->all(FLERR,
"Fix deposit and fix rigid/small not using same molecule ID");
"Fix deposit and fix rigid/small not using "
"same molecule template ID");
}
// if shakeflag defined, check for SHAKE fix
@ -229,7 +235,8 @@ void FixDeposit::init()
fixshake = modify->fix[ifix];
int tmp;
if (onemol != (Molecule *) fixshake->extract("onemol",tmp))
error->all(FLERR,"Fix deposit and fix shake not using same molecule ID");
error->all(FLERR,"Fix deposit and fix shake not using "
"same molecule template ID");
}
}
@ -442,8 +449,13 @@ void FixDeposit::pre_exchange()
else atom->avec->create_atom(ntype+onemol->type[m],coords[m]);
n = atom->nlocal - 1;
atom->tag[n] = maxtag_all + m+1;
if (mode == MOLECULE && atom->molecule_flag)
atom->molecule[n] = maxmol_all+1;
if (mode == MOLECULE) {
if (atom->molecular) atom->molecule[n] = maxmol_all+1;
if (atom->molecular == 2) {
atom->molindex[n] = 0;
atom->molatom[n] = m;
}
}
atom->mask[n] = 1 | groupbit;
atom->image[n] = imageflags[m];
atom->v[n][0] = vnew[0];