CartesianProduct.h

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#include <RDGeneral/export.h>
#ifndef CARTESIANPRODUCT_H
#define CARTESIANPRODUCT_H
 
#include "EnumerationStrategyBase.h"
 
namespace RDKit {
//! This is a class for enumerating reagents using Cartesian Products of
/// reagents.
/*!
  CartesianProductStrategy produces a  standard walk through all possible
  reagent combinations:
 
   (0,0,0), (1,0,0), (2,0,0) ...
 
  basic usage:
 
  \verbatim
  std::vector<MOL_SPTR_VECT> bbs;
  bbs.push_back( bbs_for_reactants_1 );
  bbs.push_back( bbs_for_reactants_2 );
 
  RGRUOPS num_bbs;
  num_bbs.push_back(bbs[0].size());
  num_bbs.push_back(bbs[1].size());
 
  CartesianProductStrategy rgroups(num_bbs);
  for(size_t i=0; i<num_samples && rgroups; ++i) {
    MOL_SPTR_VECT rvect = getReactantsFromRGroups(bbs, rgroups.next());
    std::vector<MOL_SPTR_VECT> lprops = rxn.RunReactants(rvect);
    ...
  }
  \endverbatim
 
See EnumerationStrategyBase for more details and usage.
*/
 
class RDKIT_CHEMREACTIONS_EXPORT CartesianProductStrategy
    : public EnumerationStrategyBase {
  size_t m_numPermutationsProcessed{};
 
 public:
  CartesianProductStrategy() : EnumerationStrategyBase() {}
 
  using EnumerationStrategyBase::initialize;
 
  void initializeStrategy(const ChemicalReaction &,
                          const EnumerationTypes::BBS &) override {
    m_numPermutationsProcessed = 0;
  }
 
  const char *type() const override { return "CartesianProductStrategy"; }
 
  //! The current permutation {r1, r2, ...}
  const EnumerationTypes::RGROUPS &next() override {
    if (m_numPermutationsProcessed) {
      increment();
    } else {
      ++m_numPermutationsProcessed;
    }
 
    return m_permutation;
  }
 
  boost::uint64_t getPermutationIdx() const override {
    return m_numPermutationsProcessed;
  }
 
  operator bool() const override { return hasNext(); }
 
  EnumerationStrategyBase *copy() const override {
    return new CartesianProductStrategy(*this);
  }
 
 private:
  void increment() {
    next(0);
    ++m_numPermutationsProcessed;
  }
 
  bool hasNext() const {
    // Fix me -> use multiprecision int here???
    return m_numPermutations == EnumerationStrategyBase::EnumerationOverflow ||
           m_numPermutationsProcessed < rdcast<size_t>(m_numPermutations);
  }
 
  void next(size_t rowToIncrement) {
    if (!hasNext()) {
      return;
    }
    m_permutation[rowToIncrement] += 1;
    size_t max_index_of_row = m_permutationSizes[rowToIncrement] - 1;
    if (m_permutation[rowToIncrement] > max_index_of_row) {
      m_permutation[rowToIncrement] = 0;
      next(rowToIncrement + 1);
    }
  }
 
 private:
#ifdef RDK_USE_BOOST_SERIALIZATION
  friend class boost::serialization::access;
  template <class Archive>
  void serialize(Archive &ar, const unsigned int /*version*/) {
    ar &boost::serialization::base_object<EnumerationStrategyBase>(*this);
    ar &m_numPermutationsProcessed;
  }
#endif
};
}  // namespace RDKit
 
#ifdef RDK_USE_BOOST_SERIALIZATION
BOOST_CLASS_VERSION(RDKit::CartesianProductStrategy, 1)
#endif
 
#endif