pub_soft/rdkit
3
0
Fork 0
mirror of https://github.com/rdkit/rdkit.git synced 2026-06-03 21:44:30 +08:00
Code Issues Packages Projects Releases Wiki Activity

add seed options for MaxMinPicker

Browse Source
This commit is contained in:
Greg Landrum
2010-04-07 19:29:23 +00:00
parent 5ac2d19bfa
commit b3f6b9376c
2 changed files with 35 additions and 13 deletions
Download Patch File Download Diff File Expand all files Collapse all files

24
Code/SimDivPickers/MaxMinPicker.h
View File

@@ -13,6 +13,7 @@
#include <RDBoost/Exceptions.h>
#include <cstdlib>
#include "DistPicker.h"
#include <boost/random.hpp>
namespace RDPickers {
@@ -55,7 +56,8 @@ namespace RDPickers {
template <typename T>
RDKit::INT_VECT lazyPick(T &func,
unsigned int poolSize, unsigned int pickSize,
RDKit::INT_VECT firstpicks=RDKit::INT_VECT()) const;
RDKit::INT_VECT firstpicks=RDKit::INT_VECT(),
int seed=-1) const;
/*! \brief Contains the implementation for the MaxMin diversity picker
*
@@ -88,12 +90,13 @@ namespace RDPickers {
*/
RDKit::INT_VECT pick(const double *distMat,
unsigned int poolSize, unsigned int pickSize,
RDKit::INT_VECT firstPicks) const {
RDKit::INT_VECT firstPicks,
int seed=-1) const {
CHECK_INVARIANT(distMat, "Invalid Distance Matrix");
if(poolSize<pickSize)
throw ValueErrorException("pickSize cannot be larger than the poolSize");
distmatFunctor functor(distMat);
return this->lazyPick(functor,poolSize,pickSize,firstPicks);
return this->lazyPick(functor,poolSize,pickSize,firstPicks,seed);
}
/*! \overload */
@@ -110,7 +113,8 @@ namespace RDPickers {
template <typename T>
RDKit::INT_VECT MaxMinPicker::lazyPick(T &func,
unsigned int poolSize, unsigned int pickSize,
RDKit::INT_VECT firstPicks) const {
RDKit::INT_VECT firstPicks,
int seed) const {
if(poolSize<pickSize)
throw ValueErrorException("pickSize cannot be larger than the poolSize");
@@ -125,9 +129,19 @@ namespace RDPickers {
pool.push_back(i);
}
// get a seeded random number generator:
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);
distrib_type dist(0,poolSize);
source_type randomSource(generator,dist);
if(seed>0) generator.seed(static_cast<rng_type::result_type>(seed));
// pick the first entry
if(!firstPicks.size()){
pick = rand()%poolSize;
pick = randomSource();
// add the pick to the picks
picks.push_back(pick);
// and remove it from the pool