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https://github.com/schrodinger/pymol-open-source.git
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10af8bd0b9
- Make ObjectMolecule::Neighbor private - Use AtomNeighbors or ObjectMolecule::getNeighborArray - Eliminate ObjectMoleculeUpdateNeighbors
55 lines
1.1 KiB
C++
55 lines
1.1 KiB
C++
#pragma once
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#include <cstddef>
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#include <vector>
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struct AtomInfoType;
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struct ObjectMolecule;
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/**
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* Ring finder
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*/
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class AbstractRingFinder
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{
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ObjectMolecule* m_obj = nullptr;
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std::vector<int> m_indices;
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void recursion(int atm, int depth);
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protected:
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AbstractRingFinder() = delete;
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AbstractRingFinder(unsigned maxringsize)
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: m_indices(maxringsize)
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{
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}
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/**
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* Optional object preparation.
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*/
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virtual void prepareObject(ObjectMolecule* obj) {}
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/**
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* Optional atom filter.
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* @return True to exclude an atom, false to include it.
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*/
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virtual bool atomIsExcluded(const AtomInfoType&) const { return false; }
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/**
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* Is called when a ring is found.
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*
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* @param obj Molecule object
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* @param indices Ring atom indices
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* @param size Ring size
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*/
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virtual void onRingFound(
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ObjectMolecule* obj, const int* indices, size_t size) = 0;
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public:
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/*
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* Does a depth-first search for all paths of length in
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* range [3, maxringsize], which lead back to `atm` and
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* don't visit any atom twice.
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*/
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void apply(ObjectMolecule* obj, int atm);
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};
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