34 #ifndef RGROUP_EVEN_SAMPLE_H 35 #define RGROUP_EVEN_SAMPLE_H 38 #ifdef RDK_USE_BOOST_SERIALIZATION 39 #include <boost/serialization/set.hpp> 41 #include <boost/cstdint.hpp> 56 boost::uint64_t m_numPermutationsProcessed;
58 std::vector<boost::int64_t> used_count;
59 std::vector<std::vector<boost::uint64_t> > var_used;
60 std::vector<std::vector<boost::uint64_t> > pair_used;
61 std::vector<std::vector<boost::uint64_t> > pair_counts;
62 std::set<boost::uint64_t> selected;
65 boost::uint64_t M, a, b;
66 boost::uint64_t nslack, min_nslack;
67 boost::uint64_t rejected_period, rejected_unique;
68 boost::uint64_t rejected_slack_condition, rejected_bb_sampling_condition;
73 m_numPermutationsProcessed(),
87 rejected_slack_condition(),
88 rejected_bb_sampling_condition() {}
92 m_numPermutationsProcessed(rhs.m_numPermutationsProcessed),
93 used_count(rhs.used_count),
94 var_used(rhs.var_used),
95 pair_used(rhs.pair_used),
96 pair_counts(rhs.pair_counts),
97 selected(rhs.selected),
103 min_nslack(rhs.min_nslack),
104 rejected_period(rhs.rejected_period),
105 rejected_unique(rhs.rejected_unique),
106 rejected_slack_condition(rhs.rejected_slack_condition),
107 rejected_bb_sampling_condition(rhs.rejected_bb_sampling_condition) {}
109 virtual const char *
type()
const {
return "EvenSamplePairsStrategy"; }
139 return m_numPermutationsProcessed;
142 virtual operator bool()
const {
return true; }
148 std::string stats()
const;
151 friend class boost::serialization::access;
155 for (boost::int64_t j = m_permutationSizes.size() - 1; j >= 0; j--) {
156 m_permutation[j] = seed % m_permutationSizes[j];
157 seed /= m_permutationSizes[j];
159 return m_permutation;
162 bool try_add(boost::uint64_t seed);
165 #ifdef RDK_USE_BOOST_SERIALIZATION 166 template <
class Archive>
167 void serialize(Archive &ar,
const unsigned int ) {
169 ar &boost::serialization::base_object<EnumerationStrategyBase>(*this);
170 ar &m_numPermutationsProcessed;
187 ar &rejected_slack_condition;
188 ar &rejected_bb_sampling_condition;
void initialize(const ChemicalReaction &reaction, const EnumerationTypes::BBS &building_blocks)
This is a class for storing and applying general chemical reactions.
std::vector< MOL_SPTR_VECT > BBS
std::vector< boost::uint64_t > RGROUPS
#define RDKIT_CHEMREACTIONS_EXPORT