| add_bond(size_t l, size_t r) | occ::core::Molecule | inline |
| asymmetric_molecule_idx() const | occ::core::Molecule | inline |
| asymmetric_unit_idx() const | occ::core::Molecule | inline |
| asymmetric_unit_symop() const | occ::core::Molecule | inline |
| asymmetric_unit_transformation() const | occ::core::Molecule | inline |
| atomic_masses() const | occ::core::Molecule | |
| atomic_numbers() const | occ::core::Molecule | inline |
| atoms() const | occ::core::Molecule | |
| bonds() const | occ::core::Molecule | inline |
| Cartesian enum value | occ::core::Molecule | |
| cell_shift() const | occ::core::Molecule | |
| center_of_mass() const | occ::core::Molecule | |
| CenterOfMass enum value | occ::core::Molecule | |
| centroid() const | occ::core::Molecule | |
| Centroid enum value | occ::core::Molecule | |
| charge() const | occ::core::Molecule | inline |
| covalent_radii() const | occ::core::Molecule | |
| elements() const | occ::core::Molecule | inline |
| esp_partial_charges(const occ::Mat3N &positions) const | occ::core::Molecule | |
| inertia_tensor() const | occ::core::Molecule | |
| interatomic_distances() const | occ::core::Molecule | |
| is_comparable_to(const Molecule &rhs) const | occ::core::Molecule | |
| is_equivalent_to(const Molecule &rhs) const | occ::core::Molecule | |
| molar_mass() const | occ::core::Molecule | |
| Molecule() | occ::core::Molecule | inlineexplicit |
| Molecule(const IVec &nums, const Mat3N &pos) | occ::core::Molecule | |
| Molecule(const std::vector< core::Atom > &atoms) | occ::core::Molecule | |
| Molecule(const std::vector< Element > &els, const std::vector< std::array< double, 3 > > &pos) | occ::core::Molecule | |
| Molecule(const std::vector< N > &nums, const std::vector< std::array< D, 3 > > &pos) | occ::core::Molecule | inline |
| multiplicity() const | occ::core::Molecule | inline |
| name() const | occ::core::Molecule | inline |
| nearest_atom(const Molecule &rhs) const | occ::core::Molecule | |
| num_electrons() const | occ::core::Molecule | inline |
| Origin enum name | occ::core::Molecule | |
| partial_charges() | occ::core::Molecule | inline |
| positions() const | occ::core::Molecule | inline |
| principal_moments_of_inertia() const | occ::core::Molecule | |
| rotate(const Eigen::Affine3d &r, Origin o=Cartesian) | occ::core::Molecule | |
| rotate(const Mat3 &r, Origin o=Cartesian) | occ::core::Molecule | |
| rotate(const Mat3 &r, const Vec3 &o) | occ::core::Molecule | |
| rotated(const Eigen::Affine3d &r, Origin o=Cartesian) const | occ::core::Molecule | |
| rotated(const Mat3 &r, Origin o=Cartesian) const | occ::core::Molecule | |
| rotated(const Mat3 &r, const Vec3 &o) const | occ::core::Molecule | |
| rotational_constants() const | occ::core::Molecule | |
| rotational_free_energy(double T) const | occ::core::Molecule | |
| set_asymmetric_molecule_idx(size_t idx) | occ::core::Molecule | inline |
| set_asymmetric_unit_idx(const IVec &idx) | occ::core::Molecule | inline |
| set_asymmetric_unit_symop(const IVec &symop) | occ::core::Molecule | |
| set_asymmetric_unit_transformation(const Mat3 &rot, const Vec3 &trans) | occ::core::Molecule | inline |
| set_bonds(const std::vector< std::pair< size_t, size_t > > &bonds) | occ::core::Molecule | inline |
| set_cell_shift(const IVec3 &shift, bool update_atoms=true) | occ::core::Molecule | |
| set_charge(int c) | occ::core::Molecule | inline |
| set_multiplicity(int m) | occ::core::Molecule | inline |
| set_name(const std::string &name) | occ::core::Molecule | inline |
| set_partial_charges(const Vec &v) | occ::core::Molecule | inline |
| set_unit_cell_idx(const IVec &idx) | occ::core::Molecule | inline |
| set_unit_cell_molecule_idx(size_t idx) | occ::core::Molecule | inline |
| set_unit_cell_shift(const IMat3N &shifts) | occ::core::Molecule | inline |
| size() const | occ::core::Molecule | inline |
| transform(const Mat4 &t, Origin o=Cartesian) | occ::core::Molecule | |
| transform(const Mat4 &t, const Vec3 &o) | occ::core::Molecule | |
| transformed(const Mat4 &t, Origin o=Cartesian) const | occ::core::Molecule | |
| transformed(const Mat4 &t, const Vec3 &o) const | occ::core::Molecule | |
| translate(const Vec3 &t) | occ::core::Molecule | |
| translated(const Vec3 &t) const | occ::core::Molecule | |
| translational_free_energy(double T) const | occ::core::Molecule | |
| unit_cell_idx() const | occ::core::Molecule | inline |
| unit_cell_molecule_idx() const | occ::core::Molecule | inline |
| unit_cell_shift() const | occ::core::Molecule | inline |
| vdw_radii() const | occ::core::Molecule | |
1.9.8