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Fixes #2245 (#2250)

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* not yet done

* update docs, python tests, and the release notes

* updates in response to review
This commit is contained in:
Greg Landrum
2019-01-31 06:03:39 +01:00
committed by Brian Kelley
parent fe3096cffa
commit 4d14a819e6
6 changed files with 82 additions and 24 deletions
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27
Code/SimDivPickers/MaxMinPicker.h
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@@ -20,6 +20,7 @@
#include <cstdlib>
#include "DistPicker.h"
#include <boost/random.hpp>
#include <random>
namespace RDPickers {
@@ -34,7 +35,7 @@ class RDKIT_SIMDIVPICKERS_EXPORT distmatFunctor {
private:
const double *dp_distMat;
};
}
} // namespace
/*! \brief Implements the MaxMin algorithm for picking a subset of item from a
*pool
@@ -66,7 +67,9 @@ class RDKIT_SIMDIVPICKERS_EXPORT MaxMinPicker : public DistPicker {
* poolSize*(poolSize-1)
* \param pickSize - the number items to pick from pool (<= poolSize)
* \param firstPicks - (optional)the first items in the pick list
* \param seed - (optional) seed for the random number generator
* \param seed - (optional) seed for the random number generator.
* If this is <0 the generator will be seeded with a
* random number.
*/
template <typename T>
RDKit::INT_VECT lazyPick(T &func, unsigned int poolSize,
@@ -117,7 +120,9 @@ class RDKIT_SIMDIVPICKERS_EXPORT MaxMinPicker : public DistPicker {
* \param pickSize - the number items to pick from pool (<= poolSize)
* \param firstPicks - indices of the items used to seed the pick set.
* \param seed - (optional) seed for the random number generator
*/
* If this is <0 the generator will be seeded with a
* random number.
*/
RDKit::INT_VECT pick(const double *distMat, unsigned int poolSize,
unsigned int pickSize, RDKit::INT_VECT firstPicks,
int seed = -1) const {
@@ -175,11 +180,14 @@ RDKit::INT_VECT MaxMinPicker::lazyPick(T &func, unsigned int poolSize,
typedef boost::mt19937 rng_type;
typedef boost::uniform_int<> distrib_type;
typedef boost::variate_generator<rng_type &, distrib_type> source_type;
rng_type generator(42u);
rng_type generator;
distrib_type dist(0, poolSize - 1);
if (seed >= 0) {
generator.seed(static_cast<rng_type::result_type>(seed));
} else {
generator.seed(std::random_device()());
}
source_type randomSource(generator, dist);
if (seed > 0) generator.seed(static_cast<rng_type::result_type>(seed));
pick = randomSource();
// add the pick to the picks
picks.push_back(pick);
@@ -290,11 +298,12 @@ RDKit::INT_VECT MaxMinPicker::lazyPick(T &func, unsigned int poolSize,
template <typename T>
RDKit::INT_VECT MaxMinPicker::lazyPick(T &func, unsigned int poolSize,
unsigned int pickSize) const {
RDKit::INT_LIST firstPicks;
RDKit::INT_VECT firstPicks;
double threshold = -1.0;
return MaxMinPicker::lazyPick(func, poolSize, pickSize, firstPicks, -1,
int seed = -1;
return MaxMinPicker::lazyPick(func, poolSize, pickSize, firstPicks, seed,
threshold);
}
};
}; // namespace RDPickers
#endif