Home
last modified time | relevance | path

Searched refs:onemol (Results 1 – 7 of 7) sorted by relevance

/dports/science/lammps/lammps-stable_29Sep2021/src/
H A Dcreate_atoms.cpp243 if (onemol->xflag == 0) in command()
245 if (onemol->typeflag == 0) in command()
247 if (ntype+onemol->ntypes <= 0 || ntype+onemol->ntypes > atom->ntypes) in command()
252 onemol->check_attributes(0); in command()
256 onemol->compute_center(); in command()
473 int natoms = onemol->natoms; in command()
511 if (onemol->bondflag) in command()
514 if (onemol->angleflag) in command()
581 if (atom->molecular == Atom::MOLECULAR && onemol->bondflag && !onemol->specialflag) { in command()
973 onemol->quat_external = quat; in add_molecule()
[all …]
H A Datom.cpp1964 if (onemol->qflag && q_flag) q[ilocal] = onemol->q[iatom]; in add_molecule_atom()
1965 if (onemol->radiusflag && radius_flag) radius[ilocal] = onemol->radius[iatom]; in add_molecule_atom()
1966 if (onemol->rmassflag && rmass_flag) rmass[ilocal] = onemol->rmass[iatom]; in add_molecule_atom()
1970 if (onemol->bodyflag) { in add_molecule_atom()
1972 onemol->avec_body->data_body(ilocal,onemol->nibody,onemol->ndbody, in add_molecule_atom()
1973 onemol->ibodyparams,onemol->dbodyparams); in add_molecule_atom()
1974 onemol->avec_body->set_quat(ilocal,onemol->quat_external); in add_molecule_atom()
1983 num_bond[ilocal] = onemol->num_bond[iatom]; in add_molecule_atom()
1991 num_angle[ilocal] = onemol->num_angle[iatom]; in add_molecule_atom()
2022 if (onemol->specialflag) { in add_molecule_atom()
[all …]
H A Dmolecule.cpp1727 Molecule *onemol = atom->molecules[imol]; in check_attributes() local
1733 if (onemol->qflag && !atom->q_flag) mismatch = 1; in check_attributes()
1734 if (onemol->radiusflag && !atom->radius_flag) mismatch = 1; in check_attributes()
1735 if (onemol->rmassflag && !atom->rmass_flag) mismatch = 1; in check_attributes()
1744 if (atom->nbondtypes < onemol->nbondtypes) mismatch = 1; in check_attributes()
1745 if (atom->nangletypes < onemol->nangletypes) mismatch = 1; in check_attributes()
1746 if (atom->ndihedraltypes < onemol->ndihedraltypes) mismatch = 1; in check_attributes()
1747 if (atom->nimpropertypes < onemol->nimpropertypes) mismatch = 1; in check_attributes()
1757 atom->bond_per_atom < onemol->bond_per_atom) mismatch = 1; in check_attributes()
1764 if (atom->maxspecial < onemol->maxspecial) mismatch = 1; in check_attributes()
[all …]
H A Dcreate_atoms.h54 class Molecule *onemol; variable
/dports/science/lammps/lammps-stable_29Sep2021/src/REACTION/
H A Dfix_bond_react.cpp476 onemol->check_attributes(0); in FixBondReact()
1764 if (glove_counter == onemol->natoms) { in inner_crosscheck_loop()
1963 n2superpose = onemol->natoms; in check_constraints()
2097 double dof = adof*onemol->natoms; in get_temperature()
2286 nsum = onemol->natoms; in rxnfunction()
2338 onemol_xspecial = onemol->special; in get_molxspecials()
3638 preID = onemol->natoms+add_count; in insert_atoms()
3845 if (tmp > onemol->natoms) in EdgeIDs()
3875 if (tmp > onemol->natoms) in DeleteAtoms()
3907 if (tmp > onemol->natoms) in ChiralCenters()
[all …]
H A Dfix_bond_react.h96 class Molecule *onemol; // pre-reacted molecule template variable
/dports/biology/molden/molden5.8/
H A Dxwin.c62630 int i,imn,nhmol,TmpEemOpt,CHGstat,onemol; local
62648 onemol = 0;
62649 if (nhmol == 4) onemol = 1;
62672 if (onemol) {
62688 if (onemol) {