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# sc::Molecule Member List

This is the complete list of members for sc::Molecule, including all inherited members.

- add_atom(int Z, double x, double y, double z, const char *=0, double mass=0.0, int have_charge=0, double charge=0.0)
- atom_at_position(double *, double tol=0.05) const
- atom_label_to_index(const char *label) const
- atom_to_uniq_ (defined in sc::Molecule)`[protected]`
- atom_to_unique(int iatom) const `[inline]`
- atom_to_unique_offset(int iatom) const
- atominfo() const `[inline]`
- atominfo_ (defined in sc::Molecule)`[protected]`
- center_of_mass() const
- charge(int iatom) const
- charges() const
- charges_ (defined in sc::Molecule)`[protected]`
- class_desc() const
- class_name() const
- class_version() const
- cleanup_molecule(double tol=0.1)
- clear() (defined in sc::Molecule)`[protected]`
- clear_symmetry_info() (defined in sc::Molecule)`[protected]`
- dereference() `[inline]`
- DescribedClass() (defined in sc::DescribedClass)
- DescribedClass(const DescribedClass &) (defined in sc::DescribedClass)
- dir_restore_state(StateIn &si, const char *objectname, const char *keyword=0) (defined in sc::SavableState)`[static]`
- equiv_ (defined in sc::Molecule)`[protected]`
- equivalent(int iuniq, int j) const `[inline]`
- geometry_units_ (defined in sc::Molecule)`[protected]`
- has_inversion(SCVector3 &origin, double tol=1.0e-8) const
- highest_point_group(double tol=1.0e-8) const
- identifier() `[inline]`
- init_symmetry_info(double tol=0.5) (defined in sc::Molecule)`[protected]`
- is_axis(SCVector3 &origin, SCVector3 &udirection, int order, double tol=1.0e-8) const
- is_linear(double tolerance=1.0e-5) const
- is_linear_planar(int &linear, int &planar, double tol=1.0e-5) const
- is_planar(double tolerance=1.0e-5) const
- is_plane(SCVector3 &origin, SCVector3 &uperp, double tol=1.0e-8) const
- key_restore_state(StateIn &si, const char *keyword) `[static]`
- label(int atom) const
- labels_ (defined in sc::Molecule)`[protected]`
- lock_ptr() const
- managed() const `[inline]`
- managed() const `[inline]`
- mass(int atom) const (defined in sc::Molecule)
- mass_ (defined in sc::Molecule)`[protected]`
- max_z()
- Molecule() (defined in sc::Molecule)
- Molecule(const Molecule &) (defined in sc::Molecule)
- Molecule(StateIn &) (defined in sc::Molecule)
- Molecule(const Ref< KeyVal > &input)
- move_to_com() (defined in sc::Molecule)
- n_core_electrons()
- natom() const `[inline]`
- natoms_ (defined in sc::Molecule)`[protected]`
- nequiv_ (defined in sc::Molecule)`[protected]`
- nequivalent(int iuniq) const `[inline]`
- nreference() const `[inline]`
- nuclear_charge() const
- nuclear_charge_efield(const double *charges, const double *position, double *efield)
- nuclear_efield(const double *position, double *efield)
- nuclear_repulsion_1der(int center, double xyz[3])
- nuclear_repulsion_energy()
- nuniq_ (defined in sc::Molecule)`[protected]`
- nunique() const `[inline]`
- operator=(const Molecule &) (defined in sc::Molecule)
- operator=(const SavableState &) (defined in sc::SavableState)
- operator=(const DescribedClass &) (defined in sc::DescribedClass)
- operator=(const RefCount &) (defined in sc::RefCount)`[inline, protected]`
- pg_ (defined in sc::Molecule)`[protected]`
- point_group() const
- principal_moments_of_inertia(double *evals, double **evecs=0) const
- print(std::ostream &=ExEnv::out0()) const `[virtual]`
- print_parsedkeyval(std::ostream &=ExEnv::out0(), int print_pg=1, int print_unit=1, int number_atoms=1) const (defined in sc::Molecule)`[virtual]`
- print_pdb(std::ostream &=ExEnv::out0(), char *title=0) const (defined in sc::Molecule)
- r(int atom, int xyz) (defined in sc::Molecule)`[inline]`
- r(int atom, int xyz) const (defined in sc::Molecule)`[inline]`
- r(int atom) (defined in sc::Molecule)`[inline]`
- r(int atom) const (defined in sc::Molecule)`[inline]`
- r_ (defined in sc::Molecule)`[protected]`
- read_pdb(const char *filename) (defined in sc::Molecule)
- RefCount() (defined in sc::RefCount)`[inline, protected]`
- RefCount(const RefCount &) (defined in sc::RefCount)`[inline, protected]`
- reference() `[inline]`
- restore_state(StateIn &si) `[static]`
- SavableState() (defined in sc::SavableState)`[protected]`
- SavableState(const SavableState &) (defined in sc::SavableState)`[protected]`
- SavableState(StateIn &) `[protected]`
- save_data_state(StateOut &) `[virtual]`
- save_object_state(StateOut &)
- save_state(StateOut &)
- save_state(SavableState *s, StateOut &) (defined in sc::SavableState)`[static]`
- save_vbase_state(StateOut &) `[virtual]`
- set_point_group(const Ref< PointGroup > &, double tol=1.0e-7)
- symmetrize(double tol=0.5)
- symmetrize(const Ref< PointGroup > &pg, double tol=0.5)
- transform_to_principal_axes(int trans_frame=1) (defined in sc::Molecule)
- transform_to_symmetry_frame() (defined in sc::Molecule)
- translate(const double *r) (defined in sc::Molecule)
- unique(int iuniq) const `[inline]`
- unlock_ptr() const
- unmanage() `[inline]`
- use_locks(bool inVal)
- Z(int atom) const (defined in sc::Molecule)`[inline]`
- Z_ (defined in sc::Molecule)`[protected]`
- ~DescribedClass() (defined in sc::DescribedClass)`[virtual]`
- ~Identity() (defined in sc::Identity)`[virtual]`
- ~Molecule() (defined in sc::Molecule)`[virtual]`
- ~RefCount() (defined in sc::RefCount)`[virtual]`
- ~SavableState() (defined in sc::SavableState)`[virtual]`