Cycles.h File Reference

Class to explore cyclic structure of molecules. More...

#include "boost/functional/hash.hpp"
#include "boost/optional/optional_fwd.hpp"
#include "Molassembler/IteratorRange.h"
#include "Molassembler/Types.h"
#include <functional>
#include <unordered_map>

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Data Structures
class	Scine::Molassembler::Cycles
	Wrapper class to make working with RDL in C++ more pleasant. More...
class	Scine::Molassembler::Cycles::AllCyclesIterator
	Iterator for all relevant cycles of the graph. More...
class	Scine::Molassembler::Cycles::UrfIdsCycleIterator
	Iterator for cycles of specific universal ring families. More...

Namespaces
	Scine
	Scine::Molassembler
	Central library namespace.

Functions
boost::optional< unsigned >	Scine::Molassembler::smallestCycleContaining (AtomIndex atom, const Cycles &cycles)
	Yields the size of the smallest cycle containing an atom. More...
std::unordered_map< AtomIndex, unsigned >	Scine::Molassembler::makeSmallestCycleMap (const Cycles &cycleData)
	Creates a mapping from atom index to the size of the smallest cycle containing that index. More...
std::vector< AtomIndex >	Scine::Molassembler::makeRingIndexSequence (std::vector< BondIndex > edgeDescriptors)
	Create cycle vertex sequence from unordered edges. More...
std::vector< AtomIndex >	Scine::Molassembler::centralizeRingIndexSequence (std::vector< AtomIndex > ringIndexSequence, AtomIndex center)
	Centralize a cycle vertex sequence at a particular vertex. More...
unsigned	Scine::Molassembler::countPlanarityEnforcingBonds (const std::vector< BondIndex > &edgeSet, const Graph &graph)
	Count the number of planarity enforcing bonds. More...

Detailed Description

Class to explore cyclic structure of molecules.

Copyright

This code is licensed under the 3-clause BSD license. Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group. See LICENSE.txt for details. Contains a wrapper class for the C-style RingDecomposerLib functions so that cycle data can be used in idiomatic C++.