Molecule Member List

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

cereal::access class	Molecule	friend
GetAngle(uint32_t pos)	Molecule
GetAngle(const Atom &a, const Atom &b, const Atom &c)	Molecule
GetAngleID(int64_t id) const	Molecule
GetAngles()	Molecule
GetAngleTag(int64_t tag) const	Molecule
GetAtom(uint32_t pos) const	Molecule
GetAtomID(int64_t id) const	Molecule
GetAtoms() const	Molecule
GetAtomTag(int64_t tag) const	Molecule
GetBond(uint32_t pos) const	Molecule
GetBond(const Atom &a, const Atom &b) const	Molecule
GetBondID(int64_t id) const	Molecule
GetBonds() const	Molecule
GetBondTag(int64_t tag) const	Molecule
GetCondensedGraph() const	Molecule
GetDihedral(uint32_t pos)	Molecule
GetDihedral(const Atom &a, const Atom &b, const Atom &c, const Atom &d)	Molecule
GetDihedralID(int64_t id) const	Molecule
GetDihedrals()	Molecule
GetDihedralTag(int64_t tag) const	Molecule
GetForcefield() const	Molecule
GetFormula()	Molecule
GetGraph() const	Molecule
GetMolecularCharge() const	Molecule
GetName() const	Molecule
GetResidueID(int32_t id)	Molecule
GetResidues()	Molecule
HasAngle(const Angle &angle) const	Molecule
HasAngle(const Atom &a, const Atom &b, const Atom &c)	Molecule
HasAtom(const Atom &atom) const	Molecule
HasBond(const Bond &bond) const	Molecule
HasBond(const Atom &a, const Atom &b) const	Molecule
HasDihedral(const Dihedral &dihedral) const	Molecule
HasDihedral(const Atom &a, const Atom &b, const Atom &c, const Atom &d)	Molecule
HasForcefield() const	Molecule
ModificationMade()	Molecule
Molecule(std::string name)	Molecule
Molecule()=default	Molecule
Molecule(const Molecule &)=default	Molecule
Molecule(Molecule &&)=default	Molecule
MoleculeAngles typedef	Molecule
MoleculeAtoms typedef	Molecule
MoleculeBonds typedef	Molecule
MoleculeDihedrals typedef	Molecule
MoleculeResidues typedef	Molecule
NewAtom()	Molecule
NewAtom(const Element &element)	Molecule
NewAtom(const Element &element, double x, double y, double z)	Molecule
NewBond(const Atom &a, const Atom &b)	Molecule
NewDihedral(const Atom &a, const Atom &b, const Atom &c, const Atom &d)	Molecule
NumAngles()	Molecule
NumAtoms() const	Molecule
NumBonds() const	Molecule
NumDihedrals()	Molecule
operator bool() const	Molecule	inline
operator!=(const Molecule &mol) const	Molecule	inline
operator<(const Molecule &mol) const	Molecule
operator<<(std::ostream &os, const Molecule &mol)	Molecule	friend
operator<=(const Molecule &mol) const	Molecule	inline
operator=(const Molecule &)=default	Molecule
operator=(Molecule &&)=default	Molecule
operator==(const Molecule &mol) const	Molecule
operator>(const Molecule &mol) const	Molecule
operator>=(const Molecule &mol) const	Molecule	inline
OptimiseChargeGroups()	Molecule
PerceiveAngles()	Molecule
PerceiveDihedrals()	Molecule
PerceiveResidues()	Molecule
RemoveAtom(const Atom &atom)	Molecule
RemoveBond(const Bond &bond)	Molecule
RemoveBond(const Atom &a, const Atom &b)	Molecule
ReorderAtoms(MoleculeAtoms &new_order)	Molecule
ReserveAtoms(int64_t num)	Molecule
ReserveBonds(int64_t num)	Molecule
ResetForcefield(const Forcefield &ff)	Molecule
SetForcefield(const Forcefield &ff)	Molecule
SetMolecularCharge(int32_t q)	Molecule
SetName(std::string name)	Molecule
~ Molecule()=default	Molecule