Molassembler  3.0.0
Molecule graph and conformer library
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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::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.