33 #ifndef RGROUP_RANDOM_SAMPLE_ALLBBS_H 34 #define RGROUP_RANDOM_SAMPLE_ALLBBS_H 37 #include <boost/random.hpp> 38 #include <boost/random/uniform_int_distribution.hpp> 68 boost::uint64_t m_numPermutationsProcessed;
72 boost::minstd_rand m_rng;
73 std::vector<boost::random::uniform_int_distribution<> > m_distributions;
78 m_numPermutationsProcessed(0),
84 m_distributions.push_back(
85 boost::random::uniform_int_distribution<>(0,
m_permutation[i] - 1));
91 m_distributions.clear();
98 m_distributions.push_back(boost::random::uniform_int_distribution<>(
102 m_numPermutationsProcessed = 0;
105 virtual const char *
type()
const {
return "RandomSampleAllBBsStrategy"; }
109 if (m_offset >= m_maxoffset) {
120 ++m_numPermutationsProcessed;
126 return m_numPermutationsProcessed; }
128 virtual operator bool()
const {
return true; }
135 #ifdef RDK_USE_BOOST_SERIALIZATION 136 friend class boost::serialization::access;
138 template <
class Archive>
139 void save(Archive &ar,
const unsigned int )
const {
141 ar << boost::serialization::base_object<const EnumerationStrategyBase>(
143 ar << m_numPermutationsProcessed;
145 std::stringstream random;
147 std::string s = random.str();
154 template <
class Archive>
155 void load(Archive &ar,
const unsigned int ) {
157 ar >> boost::serialization::base_object<EnumerationStrategyBase>(*this);
158 ar >> m_numPermutationsProcessed;
161 std::stringstream random(s);
167 m_distributions.clear();
169 m_distributions.push_back(boost::random::uniform_int_distribution<>(
174 template <
class Archive>
175 void serialize(Archive &ar,
const unsigned int file_version) {
176 boost::serialization::split_member(ar, *
this, file_version);
182 #ifdef RDK_USE_BOOST_SERIALIZATION RandomSampleAllBBsStrategy()
void initialize(const ChemicalReaction &reaction, const EnumerationTypes::BBS &building_blocks)
void initializeStrategy(const ChemicalReaction &, const EnumerationTypes::BBS &)
EnumerationStrategyBase * copy() const
copy the enumeration strategy complete with current state
This is a class for storing and applying general chemical reactions.
virtual boost::uint64_t getPermutationIdx() const
Returns how many permutations have been processed by this strategy.
EnumerationTypes::RGROUPS m_permutation
std::vector< MOL_SPTR_VECT > BBS
virtual const char * type() const
virtual const EnumerationTypes::RGROUPS & next()
The current permutation {r1, r2, ...}.
std::vector< boost::uint64_t > RGROUPS
This is a class for randomly enumerating reagents that ensures all reagents.
EnumerationTypes::RGROUPS m_permutationSizes