AvogadroLibs
1.90.0
|
This is the complete list of members for Molecule, including all inherited members.
addAtom(unsigned char atomicNumber) AVO_OVERRIDE | Molecule | virtual |
addAtom(unsigned char atomicNumber, Index uniqueId) | Molecule | virtual |
addBond(const AtomType &a, const AtomType &b, unsigned char bondOrder=1) AVO_OVERRIDE | Molecule | virtual |
addBond(Index atomId1, Index atomId2, unsigned char bondOrder=1) AVO_OVERRIDE | Molecule | virtual |
addBond(const AtomType &a, const AtomType &b, unsigned char bondOrder, Index uniqueId) | Molecule | virtual |
addCube() | Molecule | |
Added enum value | Molecule | |
addMesh() | Molecule | |
atom(Index index) const | Molecule | |
atomByUniqueId(Index uniqueId) | Molecule | |
atomCount() const | Molecule | |
atomCount(unsigned char atomicNumber) const | Molecule | |
atomicNumber(Index atomId) const | Molecule | |
atomicNumbers() | Molecule | |
atomicNumbers() const | Molecule | |
atomPosition2d(Index atomId) const | Molecule | |
atomPosition3d(Index atomId) const | Molecule | |
atomPositions2d() const | Molecule | |
atomPositions2d() | Molecule | |
atomPositions3d() const | Molecule | |
atomPositions3d() | Molecule | |
Atoms enum value | Molecule | |
atomSelected(Index atomId) const | Molecule | |
AtomType typedef | Molecule | |
atomUniqueId(const AtomType &atom) const | Molecule | |
atomUniqueId(Index atom) const | Molecule | |
atomUniqueIds() (defined in Molecule) | Molecule | |
basisSet() | Molecule | |
basisSet() const (defined in Molecule) | Molecule | |
bond(Index index) const | Molecule | |
bond(const AtomType &a, const AtomType &b) const | Molecule | |
bond(Index atomId1, Index atomId2) const | Molecule | |
bondByUniqueId(Index uniqueId) | Molecule | |
bondCount() const | Molecule | |
bondOrder(Index bondId) const | Molecule | |
bondOrders() | Molecule | |
bondOrders() const | Molecule | |
bondPair(Index bondId) const | Molecule | |
bondPairs() | Molecule | |
bondPairs() const | Molecule | |
Bonds enum value (defined in Molecule) | Molecule | |
bonds(const AtomType &a) | Molecule | |
bonds(Index a) | Molecule | |
BondType typedef | Molecule | |
bondUniqueId(const BondType &bond) const | Molecule | |
bondUniqueId(Index bond) const | Molecule | |
bondUniqueIds() (defined in Molecule) | Molecule | |
changed(unsigned int change) | Molecule | signal |
clearAtoms() | Molecule | virtual |
clearBonds() | Molecule | virtual |
clearCubes() (defined in Molecule) | Molecule | |
clearMeshes() (defined in Molecule) | Molecule | |
coordinate3d() const (defined in Molecule) | Molecule | |
coordinate3dCount() (defined in Molecule) | Molecule | |
cube(Index index) (defined in Molecule) | Molecule | |
cube(Index index) const (defined in Molecule) | Molecule | |
cubeCount() const (defined in Molecule) | Molecule | |
cubes() | Molecule | |
cubes() const (defined in Molecule) | Molecule | |
CustomElementMap typedef | Molecule | |
customElementMap() const | Molecule | |
data(const std::string &name) const | Molecule | |
dataMap() const | Molecule | |
dataMap() | Molecule | |
emitChanged(unsigned int change) | Molecule | slot |
findAtomUniqueId(Index index) const (defined in Molecule) | Molecule | |
findBondUniqueId(Index index) const (defined in Molecule) | Molecule | |
formalCharge(Index atomId) const | Molecule | |
formalCharges() | Molecule | |
formalCharges() const | Molecule | |
formula(const std::string &delimiter="", int showCountsOver=1) const | Molecule | |
graph() | Molecule | |
graph() const | Molecule | |
hasCustomElements() const | Molecule | |
hasData(const std::string &name) const | Molecule | |
hybridization(Index atomId) const | Molecule | |
hybridizations() | Molecule | |
hybridizations() const | Molecule | |
m_atomicNumbers (defined in Molecule) | Molecule | protected |
m_basisSet (defined in Molecule) | Molecule | protected |
m_bondOrders (defined in Molecule) | Molecule | protected |
m_bondPairs (defined in Molecule) | Molecule | protected |
m_coordinates3d (defined in Molecule) | Molecule | protected |
m_cubes (defined in Molecule) | Molecule | protected |
m_customElementMap (defined in Molecule) | Molecule | protected |
m_data (defined in Molecule) | Molecule | protected |
m_formalCharges (defined in Molecule) | Molecule | protected |
m_graph (defined in Molecule) | Molecule | mutableprotected |
m_graphDirty (defined in Molecule) | Molecule | mutableprotected |
m_hybridizations (defined in Molecule) | Molecule | protected |
m_meshes (defined in Molecule) | Molecule | protected |
m_positions2d (defined in Molecule) | Molecule | protected |
m_positions3d (defined in Molecule) | Molecule | protected |
m_selectedAtoms (defined in Molecule) | Molecule | protected |
m_unitCell (defined in Molecule) | Molecule | protected |
m_vibrationFrequencies (defined in Molecule) | Molecule | protected |
m_vibrationIntensities (defined in Molecule) | Molecule | protected |
m_vibrationLx (defined in Molecule) | Molecule | protected |
mass() const | Molecule | |
mesh(Index index) (defined in Molecule) | Molecule | |
mesh(Index index) const (defined in Molecule) | Molecule | |
meshCount() const (defined in Molecule) | Molecule | |
Modified enum value (defined in Molecule) | Molecule | |
Molecule(QObject *parent_=0) (defined in Molecule) | Molecule | |
Molecule(const Molecule &other) | Molecule | |
Molecule(const Core::Molecule &other) | Molecule | |
Avogadro::Core::Molecule::Molecule() | Molecule | |
MoleculeChange enum name | Molecule | |
NoChange enum value | Molecule | |
operator=(const Molecule &other) | Molecule | |
operator=(const Core::Molecule &other) | Molecule | |
perceiveBondsSimple() | Molecule | |
PersistentAtomType typedef | Molecule | |
PersistentBondType typedef | Molecule | |
removeAtom(Index index) AVO_OVERRIDE | Molecule | virtual |
removeAtom(const AtomType &atom) AVO_OVERRIDE | Molecule | virtual |
removeBond(Index index) AVO_OVERRIDE | Molecule | virtual |
removeBond(const BondType &bond) AVO_OVERRIDE | Molecule | virtual |
removeBond(const AtomType &atom1, const AtomType &atom2) AVO_OVERRIDE | Molecule | virtual |
removeBond(Index atom1, Index atom2) AVO_OVERRIDE | Molecule | virtual |
Removed enum value (defined in Molecule) | Molecule | |
setAtomicNumber(Index atomId, unsigned char atomicNumber) | Molecule | |
setAtomicNumbers(const Core::Array< unsigned char > &nums) | Molecule | |
setAtomPosition2d(Index atomId, const Vector2 &pos) | Molecule | |
setAtomPosition3d(Index atomId, const Vector3 &pos) | Molecule | |
setAtomPositions2d(const Core::Array< Vector2 > &pos) | Molecule | |
setAtomPositions3d(const Core::Array< Vector3 > &pos) | Molecule | |
setAtomSelected(Index atomId, bool selected) | Molecule | |
setBasisSet(BasisSet *basis) | Molecule | |
setBondOrder(Index bondId, unsigned char order) | Molecule | |
setBondOrders(const Array< unsigned char > &orders) | Molecule | |
setBondPair(Index bondId, const std::pair< Index, Index > &pair) | Molecule | |
setBondPairs(const Array< std::pair< Index, Index > > &pairs) | Molecule | |
setCoordinate3d(int coord) (defined in Molecule) | Molecule | |
setCoordinate3d(const Array< Vector3 > &coords, int index) (defined in Molecule) | Molecule | |
setCustomElementMap(const CustomElementMap &map) | Molecule | |
setData(const std::string &name, const Variant &value) | Molecule | |
setDataMap(const VariantMap &map) | Molecule | |
setFormalCharge(Index atomId, signed char charge) | Molecule | |
setFormalCharges(const Core::Array< signed char > &charges) | Molecule | |
setHybridization(Index atomId, AtomHybridization hybridization) | Molecule | |
setHybridizations(const Core::Array< AtomHybridization > &hybs) | Molecule | |
setUnitCell(UnitCell *uc) | Molecule | |
setVibrationFrequencies(const Array< double > &freq) (defined in Molecule) | Molecule | |
setVibrationIntensities(const Array< double > &intensities) (defined in Molecule) | Molecule | |
setVibrationLx(const Array< Array< Vector3 > > &lx) (defined in Molecule) | Molecule | |
undoMolecule() (defined in Molecule) | Molecule | |
UnitCell enum value (defined in Molecule) | Molecule | |
unitCell() | Molecule | |
unitCell() const | Molecule | |
updateGraph() const | Molecule | protected |
vibrationFrequencies() const (defined in Molecule) | Molecule | |
vibrationIntensities() const (defined in Molecule) | Molecule | |
vibrationLx(int mode) const (defined in Molecule) | Molecule | |
~Molecule() | Molecule | virtual |