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
addResidue(const Core::Residue &residue, Index offset=0)	RWMolecule
addUnitCell()	RWMolecule
adjustHydrogens(Index atomId)	RWMolecule
adjustHydrogens(const Core::Array< Index > &atomIds)	RWMolecule
appendMolecule(const Molecule &addMolecule, const QString &undoText=QStringLiteral("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
atomLabel(Index atomId) 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 typedef	RWMolecule
atomUniqueId(Index atomId) const	RWMolecule
atomUniqueId(const AtomType &atom) const	RWMolecule
beginMergeMode(const QString &undoName=QStringLiteral("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
bondLabel(Index bondId) 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 typedef	RWMolecule
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)	RWMolecule	signal
clearAtoms()	RWMolecule
clearBonds()	RWMolecule
color(Index atomId) const	RWMolecule
conventionalizeCell(double cartTol=1e-5)	RWMolecule
editUnitCell(Matrix3 cellMatrix, Core::CrystalTools::Options opts)	RWMolecule
emitChanged(unsigned int change)	RWMolecule	slot
endMergeMode()	RWMolecule
fillUnitCell(unsigned short hallNumber, double cartTol=1e-5, bool allCopies=false)	RWMolecule
findAtomUniqueId(Index atomId) const (defined in RWMolecule)	RWMolecule	protected
findBondUniqueId(Index bondId) const (defined in RWMolecule)	RWMolecule	protected
forceVectors() const	RWMolecule
formalCharge(Index atomId) const	RWMolecule
hybridization(Index atomId) const	RWMolecule
isInteractive() const	RWMolecule
isotope(Index atomId) const	RWMolecule
layer(Index atomId) const (defined in RWMolecule)	RWMolecule
m_interactive (defined in RWMolecule)	RWMolecule	protected
m_molecule	RWMolecule	protected
m_undoStack (defined in RWMolecule)	RWMolecule	protected
modifyMolecule(const Molecule &newMolecule, Molecule::MoleculeChanges changes, const QString &undoText=QStringLiteral("Modify Molecule"))	RWMolecule
molecule() (defined in RWMolecule)	RWMolecule
molecule() const (defined in RWMolecule)	RWMolecule
niggliReduceCell()	RWMolecule
PersistentAtomType typedef	RWMolecule
PersistentBondType typedef	RWMolecule
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=nullptr)	RWMolecule	explicit
setAtomicNumber(Index atomId, unsigned char atomicNumber)	RWMolecule
setAtomicNumbers(const Core::Array< unsigned char > &nums)	RWMolecule
setAtomLabel(Index atomId, const std::string &label, const QString &undoText=tr("Change Atom Label"))	RWMolecule
setAtomPosition2d(Index, const Vector2 &) (defined in RWMolecule)	RWMolecule
setAtomPosition3d(Index atomId, const Vector3 &pos, const QString &undoText=tr("Change Atom Position"))	RWMolecule
setAtomPositions3d(const Core::Array< Vector3 > &pos, const QString &undoText=tr("Change Atom Positions"))	RWMolecule
setAtomSelected(Index atomId, bool selected, const QString &undoText=tr("Change Selection"))	RWMolecule
setBondLabel(Index bondId, const std::string &label, const QString &undoText=tr("Change Bond Label"))	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
setColor(Index atomId, Vector3ub color)	RWMolecule
setForceVector(Index atomId, const Vector3 &pos, const QString &undoText=QStringLiteral("Change Force Vectors"))	RWMolecule
setFormalCharge(Index atomId, signed char charge)	RWMolecule
setHybridization(Index atomId, Core::AtomHybridization hyb)	RWMolecule
setInteractive(bool b)	RWMolecule
setIsotope(Index atomId, unsigned short isotope)	RWMolecule
setLayer(Index atomId, size_t layer) (defined in RWMolecule)	RWMolecule
symmetrizeCell(double cartTol=1e-5)	RWMolecule
undoStack()	RWMolecule
undoStack() const	RWMolecule
wrapAtomsToCell()	RWMolecule
~RWMolecule() override (defined in RWMolecule)	RWMolecule