34 #ifndef RGROUP_RANDOM_SAMPLE_H 35 #define RGROUP_RANDOM_SAMPLE_H 38 #include <boost/random.hpp> 39 #include <boost/random/uniform_int_distribution.hpp> 66 boost::uint64_t m_numPermutationsProcessed;
67 boost::minstd_rand m_rng;
68 std::vector<boost::random::uniform_int_distribution<> > m_distributions;
73 m_numPermutationsProcessed(),
76 for (
size_t i = 0; i < m_permutation.size(); ++i) {
77 m_distributions.push_back(
78 boost::random::uniform_int_distribution<>(0, m_permutation[i] - 1));
85 m_distributions.clear();
86 for (
size_t i = 0; i < m_permutationSizes.size(); ++i) {
87 m_distributions.push_back(boost::random::uniform_int_distribution<>(
88 0, m_permutationSizes[i] - 1));
91 m_numPermutationsProcessed = 0;
94 virtual const char *
type()
const {
return "RandomSampleStrategy"; }
98 for (
size_t i = 0; i < m_permutation.size(); ++i) {
99 m_permutation[i] = m_distributions[i](m_rng);
102 ++m_numPermutationsProcessed;
104 return m_permutation;
108 return m_numPermutationsProcessed; }
110 virtual operator bool()
const {
return true; }
117 #ifdef RDK_USE_BOOST_SERIALIZATION 118 friend class boost::serialization::access;
120 template <
class Archive>
121 void save(Archive &ar,
const unsigned int )
const {
123 ar << boost::serialization::base_object<const EnumerationStrategyBase>(
125 ar << m_numPermutationsProcessed;
127 std::stringstream random;
129 std::string s = random.str();
133 template <
class Archive>
134 void load(Archive &ar,
const unsigned int ) {
136 ar >> boost::serialization::base_object<EnumerationStrategyBase>(*this);
137 ar >> m_numPermutationsProcessed;
140 std::stringstream random(s);
144 m_distributions.clear();
145 for (
size_t i = 0; i < m_permutationSizes.size(); ++i) {
146 m_distributions.push_back(boost::random::uniform_int_distribution<>(
147 0, m_permutationSizes[i] - 1));
151 template <
class Archive>
152 void serialize(Archive &ar,
const unsigned int file_version) {
153 boost::serialization::split_member(ar, *
this, file_version);
159 #ifdef RDK_USE_BOOST_SERIALIZATION virtual void initializeStrategy(const ChemicalReaction &, const EnumerationTypes::BBS &)
void initialize(const ChemicalReaction &reaction, const EnumerationTypes::BBS &building_blocks)
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.
This is a class for fully randomly sampling reagents.
virtual const char * type() const
std::vector< MOL_SPTR_VECT > BBS
virtual const EnumerationTypes::RGROUPS & next()
The current permutation {r1, r2, ...}.
std::vector< boost::uint64_t > RGROUPS
#define RDKIT_CHEMREACTIONS_EXPORT
EnumerationStrategyBase * copy() const
copy the enumeration strategy complete with current state