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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_CHEM_BASICBOND_HPP
30 #define CDPL_CHEM_BASICBOND_HPP
92 using Bond::operator=;
101 void setIndex(std::size_t idx);
113 #endif // CDPL_CHEM_BASICBOND_HPP
BasicAtom.
Definition: BasicAtom.hpp:54
std::function< bool(const Chem::Atom &, const Chem::Atom &)> AtomCompareFunction
A generic wrapper class used to store a user-defined atom compare function.
Definition: AtomCompareFunction.hpp:41
Definition of the preprocessor macro CDPL_CHEM_API.
BasicBond & operator=(const BasicBond &bond)
Assignment operator that replaces the current set of properties with the properties of bond;.
const Atom & getAtom(std::size_t idx) const
Returns a const reference to the atom at index idx.
#define CDPL_CHEM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
bool containsAtom(const Atom &atom) const
Tells whether the bond is incident to the specified atom.
Bond.
Definition: Bond.hpp:50
Atom & getNeighbor(const Atom &atom)
Returns a non-const reference to the connected neighbor of the argument atom.
BasicMolecule.
Definition: BasicMolecule.hpp:54
Molecule & getMolecule()
Returns a non-const reference to the parent molecule.
Atom.
Definition: Atom.hpp:52
const Atom & getBegin() const
Returns a const reference to the start atom of the bond.
BasicBond.
Definition: BasicBond.hpp:49
const Atom & getNeighbor(const Atom &atom) const
Returns a const reference to the connected neighbor of the argument atom.
Molecule.
Definition: Molecule.hpp:49
std::size_t getIndex() const
Returns the index of the bond in its parent molecule.
Atom & getEnd()
Returns a non-const reference to the end atom of the bond.
const Molecule & getMolecule() const
Returns a const reference to the parent molecule.
Atom & getBegin()
Returns a non-const reference to the start atom of the bond.
std::size_t getAtomIndex(const Atom &atom) const
Returns the index of the specified atom.
The namespace of the Chemical Data Processing Library.
void orderAtoms(const AtomCompareFunction &func)
Orders the stored atoms according to criteria implemented by the provided atom comparison function.
Atom & getAtom(std::size_t idx)
Returns a non-const reference to the atom at index idx.
const Atom & getEnd() const
Returns a const reference to the end atom of the bond.
std::size_t getNumAtoms() const
Returns the number of atoms connected by the bond.
Definition of the class CDPL::Chem::Bond.