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RWMolecule Member List

This is the complete list of members for RWMolecule, including all inherited members.

addAtom(unsigned char atomicNumber, bool usingPositions=true)RWMolecule
addAtom(unsigned char atomicNumber, const Vector3 &position3d)RWMolecule
addBond(Index atom1, Index atom2, unsigned char order=1)RWMolecule
addBond(const AtomType &atom1, const AtomType &atom2, unsigned char order=1)RWMolecule
addUnitCell()RWMolecule
adjustHydrogens(Index atomId)RWMolecule
adjustHydrogens(const Core::Array< Index > &atomIds)RWMolecule
appendMolecule(const Molecule &addMolecule, const QString &undoText="Append Molecule")RWMolecule
atom(Index atomId) const RWMolecule
atomByUniqueId(Index atomUId) const RWMolecule
atomCount() const RWMolecule
atomCount(unsigned char atomicNumber) const RWMolecule
atomicNumber(Index atomId) const RWMolecule
atomicNumbers() const RWMolecule
atomPosition2d(Index) (defined in RWMolecule)RWMolecule
atomPosition3d(Index atomId) const RWMolecule
atomPositions2d() const (defined in RWMolecule)RWMolecule
atomPositions3d() const RWMolecule
atomSelected(Index atomId) const RWMolecule
AtomType typedefRWMolecule
atomUniqueId(Index atomId) const RWMolecule
atomUniqueId(const AtomType &atom) const RWMolecule
beginMergeMode(const QString &undoName="Draw")RWMolecule
bond(Index bondId) const RWMolecule
bond(Index atom1, Index atom2) const RWMolecule
bond(const AtomType &atom1, const AtomType &atom2) const RWMolecule
bondByUniqueId(Index bondUid) const RWMolecule
bondCount() const RWMolecule
bondOrder(Index bondId) const RWMolecule
bondOrders() const RWMolecule
bondPair(Index bondId) const RWMolecule
bondPairs() const RWMolecule
bonds(const AtomType &atom) const RWMolecule
bonds(const Index &atomId) const RWMolecule
BondType typedefRWMolecule
bondUniqueId(Index bondId) const RWMolecule
bondUniqueId(const BondType &bond) const RWMolecule
buildSupercell(unsigned int a, unsigned int b, unsigned int c)RWMolecule
changed(unsigned int change)RWMoleculesignal
clearAtoms()RWMolecule
clearBonds()RWMolecule
conventionalizeCell(double cartTol=1e-5)RWMolecule
editUnitCell(Matrix3 cellMatrix, Core::CrystalTools::Options opts)RWMolecule
emitChanged(unsigned int change)RWMoleculeslot
endMergeMode()RWMolecule
fillUnitCell(unsigned short hallNumber, double cartTol=1e-5)RWMolecule
findAtomUniqueId(Index atomId) const (defined in RWMolecule)RWMoleculeprotected
findBondUniqueId(Index bondId) const (defined in RWMolecule)RWMoleculeprotected
formalCharge(Index atomId) const RWMolecule
hybridization(Index atomId) const RWMolecule
isInteractive() const RWMolecule
m_interactive (defined in RWMolecule)RWMoleculeprotected
m_moleculeRWMoleculeprotected
m_undoStack (defined in RWMolecule)RWMoleculeprotected
modifyMolecule(const Molecule &newMolecule, Molecule::MoleculeChanges changes, const QString &undoText="Modify Molecule")RWMolecule
molecule() (defined in RWMolecule)RWMolecule
niggliReduceCell()RWMolecule
PersistentAtomType typedefRWMolecule
PersistentBondType typedefRWMolecule
reduceCellToAsymmetricUnit(unsigned short hallNumber, double cartTol=1e-5)RWMolecule
reduceCellToPrimitive(double cartTol=1e-5)RWMolecule
removeAtom(Index atomId)RWMolecule
removeAtom(const AtomType &atom)RWMolecule
removeBond(Index bondId)RWMolecule
removeBond(const BondType &bond)RWMolecule
removeBond(Index atom1, Index atom2)RWMolecule
removeBond(const AtomType &atom1, const AtomType &atom2)RWMolecule
removeUnitCell()RWMolecule
rotateCellToStandardOrientation()RWMolecule
RWMolecule(Molecule &mol, QObject *parent=0)RWMoleculeexplicit
setAtomicNumber(Index atomId, unsigned char atomicNumber)RWMolecule
setAtomicNumbers(const Core::Array< unsigned char > &nums)RWMolecule
setAtomPosition2d(Index, const Vector2 &) (defined in RWMolecule)RWMolecule
setAtomPosition3d(Index atomId, const Vector3 &pos, const QString &undoText="Change Atom Position")RWMolecule
setAtomPositions3d(const Core::Array< Vector3 > &pos, const QString &undoText="Change Atom Positions")RWMolecule
setAtomSelected(Index atomId, bool selected)RWMolecule
setBondOrder(Index bondId, unsigned char order)RWMolecule
setBondOrders(const Core::Array< unsigned char > &orders)RWMolecule
setBondPair(Index bondId, const std::pair< Index, Index > &pair)RWMolecule
setBondPairs(const Core::Array< std::pair< Index, Index > > &pairs)RWMolecule
setCellVolume(double newVolume, Core::CrystalTools::Options options)RWMolecule
setFormalCharge(Index atomId, signed char charge)RWMolecule
setHybridization(Index atomId, Core::AtomHybridization hyb)RWMolecule
setInteractive(bool b)RWMolecule
symmetrizeCell(double cartTol=1e-5)RWMolecule
undoStack()RWMolecule
undoStack() const RWMolecule
wrapAtomsToCell()RWMolecule
~RWMolecule() AVO_OVERRIDE (defined in RWMolecule)RWMolecule