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90 lines
2.6 KiB
C++
90 lines
2.6 KiB
C++
//
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// Copyright (C) 2017 Greg Landrum
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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/*! \file MolBundle.h
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\brief Defines a class for managing bundles of molecules
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*/
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#include <RDGeneral/export.h>
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#ifndef RD_MOLBUNDLE_AUG2017
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#define RD_MOLBUNDLE_AUG2017
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/// Std stuff
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#include <vector>
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// boost stuff
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#include <RDGeneral/BoostStartInclude.h>
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#include <boost/smart_ptr.hpp>
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#include <RDGeneral/BoostEndInclude.h>
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// our stuff
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#include <RDGeneral/Exceptions.h>
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namespace RDKit {
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class ROMol;
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//! MolBundle contains (conceptually) a collection of ROMols with the same
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//! topology
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/*!
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This is designed to allow handling things like enhanced stereochemistry,
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but can no doubt be (ab)used in other ways.
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*/
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class MolBundle : public RDProps {
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public:
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MolBundle() : RDProps(){};
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//! copy constructor
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MolBundle(const MolBundle &other) : RDProps(other) { d_mols = other.d_mols; };
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// FIX: need serialization/deserialization
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virtual ~MolBundle(){};
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//! returns our molecules
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virtual const std::vector<boost::shared_ptr<ROMol>> &getMols() const {
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return d_mols;
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};
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//! adds a new molecule and returns the total number of molecules
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//! enforces that the new molecule has the same number of atoms and bonds
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//! as the molecules that are already there.
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virtual size_t addMol(boost::shared_ptr<ROMol> nmol) {
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PRECONDITION(nmol.get(), "bad mol pointer");
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if (d_mols.size()) {
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if (nmol->getNumAtoms() != d_mols[0]->getNumAtoms())
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throw ValueErrorException(
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"all molecules in a bundle must have the same number of atoms");
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// REVIEW: should we allow different numbers of bonds?
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if (nmol->getNumBonds() != d_mols[0]->getNumBonds())
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throw ValueErrorException(
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"all molecules in a bundle must have the same number of bonds");
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}
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d_mols.push_back(nmol);
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return (d_mols.size());
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}
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//! returns the number of molecules from the bundle
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virtual size_t size() const { return d_mols.size(); };
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//! returns a particular molecule in the bundle
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virtual const boost::shared_ptr<ROMol> getMol(size_t idx) const {
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if (idx >= d_mols.size()) throw IndexErrorException(static_cast<int>(idx));
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return d_mols[idx];
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};
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//! returns a particular molecule from the bundle
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virtual const boost::shared_ptr<ROMol> operator[](size_t idx) const {
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return getMol(idx);
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};
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private:
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std::vector<boost::shared_ptr<ROMol>> d_mols;
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};
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}; // namespace RDKit
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#endif
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