Main Page   Class Hierarchy   Compound List   File List   Compound Members   Related Pages  

Molecule Member List

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

Generated at Sat Nov 9 12:43:41 2002 for MPQC 2.0.4 using the documentation package Doxygen 1.2.15.