FilterMatcherBase.h

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//  Copyright (c) 2015, Novartis Institutes for BioMedical Research Inc.
//  All rights reserved.
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#ifndef __RD_FILTER_MATCHER_BASE_H__
#define __RD_FILTER_MATCHER_BASE_H__
#include <GraphMol/RDKitBase.h>
#include <GraphMol/Substruct/SubstructMatch.h>

#ifdef RDK_USE_BOOST_SERIALIZATION
#include <RDGeneral/BoostStartInclude.h>
#include <boost/archive/text_oarchive.hpp>
#include <boost/archive/text_iarchive.hpp>
#include <boost/serialization/assume_abstract.hpp>
#include <boost/enable_shared_from_this.hpp>
#include <RDGeneral/BoostEndInclude.h>
#endif  // RDK_USE_BOOST_SERIALIZATION

namespace RDKit {

class FilterMatcherBase;  // Forward declaration

//! Holds the atomPairs matched by the underlying matcher
struct FilterMatch {
  boost::shared_ptr<FilterMatcherBase> filterMatch;
  MatchVectType atomPairs;

  FilterMatch(boost::shared_ptr<FilterMatcherBase> filter,
              MatchVectType atomPairs)
      : filterMatch(filter), atomPairs(atomPairs) {}

  FilterMatch(const FilterMatch &rhs)
      : filterMatch(rhs.filterMatch), atomPairs(rhs.atomPairs) {}

  bool operator==(const FilterMatch &rhs) {
    return (filterMatch.get() == rhs.filterMatch.get() &&
            atomPairs == rhs.atomPairs);
  }
};

extern const char *DEFAULT_FILTERMATCHERBASE_NAME;
class FilterMatcherBase
    : public boost::enable_shared_from_this<FilterMatcherBase> {
  //------------------------------------
  //! Virtual API for filter matching
  std::string d_filterName;

 public:
  FilterMatcherBase(const std::string &name = DEFAULT_FILTERMATCHERBASE_NAME)
      : boost::enable_shared_from_this<FilterMatcherBase>(),
        d_filterName(name) {}

  FilterMatcherBase(const FilterMatcherBase &rhs)
      : boost::enable_shared_from_this<FilterMatcherBase>(),
        d_filterName(rhs.d_filterName) {}

  virtual ~FilterMatcherBase() {}

  virtual bool isValid() const = 0;

  virtual std::string getName() const { return d_filterName; }
  //------------------------------------
  //! getMatches
  /*!
    Match the filter against a molecule

    \param mol readonly const molecule being searched
    \param matches  output vector of atom index matches found in the molecule
  */

  virtual bool getMatches(const ROMol &mol,
                          std::vector<FilterMatch> &matchVect) const = 0;

  //------------------------------------
  //! hasMatches
  /*!
    Does the given molecule contain this filter pattern

    \param mol readonly const molecule being searched
  */

  virtual bool hasMatch(const ROMol &mol) const = 0;

  //------------------------------------
  //! Clone
  //  Clones the current FilterMatcherBase into one that
  //   can be passed around safely.
  virtual boost::shared_ptr<FilterMatcherBase> Clone() const = 0;

 private:
#ifdef RDK_USE_BOOST_SERIALIZATION
  friend class boost::serialization::access;
  template <class Archive>
  void serialize(Archive &ar, const unsigned int version) {
    RDUNUSED_PARAM(version);
    ar &d_filterName;
  }
#endif
};

#ifdef RDK_USE_BOOST_SERIALIZATION
BOOST_SERIALIZATION_ASSUME_ABSTRACT(FilterMatcherBase)
#endif
}
#endif