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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 |
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, double copyTol=0.0) | RWMolecule |
editUnitCell(Matrix3 cellMatrix, Core::CrystalTools::Options opts) | RWMolecule |
emitChanged(unsigned int change) | RWMolecule | slot
endMergeMode() | RWMolecule |
fillTranslationalCopies(double cartTol=1e-5) | 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, double copyTol=0.0) | 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 |
setResidueColor(Index residueId, Vector3ub color) | RWMolecule |
symmetrizeCell(double cartTol=1e-5, double copyTol=0.0) | RWMolecule |
undoStack() | RWMolecule |
undoStack() const | RWMolecule |
wrapAtomsToCell() | RWMolecule |
~RWMolecule() override (defined in RWMolecule) | RWMolecule |