Searched refs:onemol (Results 1 – 7 of 7) sorted by relevance
/dports/science/lammps/lammps-stable_29Sep2021/src/ |
H A D | create_atoms.cpp | 243 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 D | atom.cpp | 1964 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 D | molecule.cpp | 1727 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 D | create_atoms.h | 54 class Molecule *onemol; variable
|
/dports/science/lammps/lammps-stable_29Sep2021/src/REACTION/ |
H A D | fix_bond_react.cpp | 476 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 D | fix_bond_react.h | 96 class Molecule *onemol; // pre-reacted molecule template variable
|
/dports/biology/molden/molden5.8/ |
H A D | xwin.c | 62630 int i,imn,nhmol,TmpEemOpt,CHGstat,onemol; local 62648 onemol = 0; 62649 if (nhmol == 4) onemol = 1; 62672 if (onemol) { 62688 if (onemol) {
|