Chemical Data Processing Library C++ API - Version 1.1.1
|
A data structure for the common storage of related atom to atom and bond to bond mappings. More...
#include <AtomBondMapping.hpp>
Public Types | |
typedef std::shared_ptr< AtomBondMapping > | SharedPointer |
A reference-counted smart pointer [SHPTR] for dynamically allocated AtomBondMapping instances. More... | |
Public Member Functions | |
const AtomMapping & | getAtomMapping () const |
Returns a const reference to the Chem::AtomMapping data member storing the atom to atom mappings. More... | |
const BondMapping & | getBondMapping () const |
Returns a const reference to the Chem::BondMapping data member storing the bond to bond mappings. More... | |
AtomMapping & | getAtomMapping () |
Returns a non-const reference to the Chem::AtomMapping data member storing the atom to atom mappings. More... | |
BondMapping & | getBondMapping () |
Returns a non-const reference to the Chem::BondMapping data member storing the bond to bond mappings. More... | |
void | clear () |
Removes all atom to atom and bond to bond mappings. More... | |
bool | operator== (const AtomBondMapping &mapping) const |
Equality comparison operator. More... | |
bool | operator!= (const AtomBondMapping &mapping) const |
Inequality comparison operator. More... | |
A data structure for the common storage of related atom to atom and bond to bond mappings.
AtomBondMapping
is used to represent arbitrary mappings between the atoms and bonds of two (or more) molecular graphs (e.g. results of a substructure search). The atom and bond mappings are stored in respective data members of type Chem::AtomMapping and Chem::BondMapping. They can be accessed by the provided getAtomMapping() and getBondMapping() family of overloaded methods.
typedef std::shared_ptr<AtomBondMapping> CDPL::Chem::AtomBondMapping::SharedPointer |
A reference-counted smart pointer [SHPTR] for dynamically allocated AtomBondMapping
instances.
const AtomMapping& CDPL::Chem::AtomBondMapping::getAtomMapping | ( | ) | const |
Returns a const
reference to the Chem::AtomMapping data member storing the atom to atom mappings.
const
reference to the Chem::AtomMapping data member. const BondMapping& CDPL::Chem::AtomBondMapping::getBondMapping | ( | ) | const |
Returns a const
reference to the Chem::BondMapping data member storing the bond to bond mappings.
const
reference to the Chem::BondMapping data member. AtomMapping& CDPL::Chem::AtomBondMapping::getAtomMapping | ( | ) |
Returns a non-const
reference to the Chem::AtomMapping data member storing the atom to atom mappings.
const
reference to the Chem::AtomMapping data member. BondMapping& CDPL::Chem::AtomBondMapping::getBondMapping | ( | ) |
Returns a non-const
reference to the Chem::BondMapping data member storing the bond to bond mappings.
const
reference to the Chem::BondMapping data member. void CDPL::Chem::AtomBondMapping::clear | ( | ) |
Removes all atom to atom and bond to bond mappings.
bool CDPL::Chem::AtomBondMapping::operator== | ( | const AtomBondMapping & | mapping | ) | const |
Equality comparison operator.
mapping | The other AtomBondMapping instance to be compared with. |
true
if the atom to atom and bond to bond mappings compare equal, and false
otherwise. bool CDPL::Chem::AtomBondMapping::operator!= | ( | const AtomBondMapping & | mapping | ) | const |
Inequality comparison operator.
The result is equivalent to !(*this == mapping)
.
mapping | The other AtomBondMapping instance to be compared with. |
true
if the atom to atom and/or bond to bond mappings compare non-equal, and false
otherwise.