mirror of
https://github.com/rdkit/rdkit.git
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4d14a819e6
* not yet done * update docs, python tests, and the release notes * updates in response to review
72 lines
2.3 KiB
C++
72 lines
2.3 KiB
C++
//
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// Copyright (C) 2017 Greg Landrum
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include <RDGeneral/test.h>
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#include "MaxMinPicker.h"
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#include <iostream>
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#include <RDGeneral/Invariant.h>
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#include <RDGeneral/RDLog.h>
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#include <boost/foreach.hpp>
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namespace {
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double dist_on_line(unsigned int i, unsigned int j) {
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return std::fabs((double)i - (double)j);
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}
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} // namespace
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void testGithub1421() {
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BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
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BOOST_LOG(rdErrorLog)
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<< "Testing github issue 1421: MaxMinPicker picking non-existent element."
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<< std::endl;
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RDPickers::MaxMinPicker pkr;
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RDKit::INT_VECT picks;
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int poolSz = 1000;
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picks = pkr.lazyPick(dist_on_line, poolSz, 10, RDKit::INT_VECT(), 2748);
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BOOST_FOREACH (int pick, picks) { TEST_ASSERT(pick < poolSz); }
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BOOST_LOG(rdErrorLog) << "Done" << std::endl;
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}
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void testGithub2245() {
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BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
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BOOST_LOG(rdErrorLog) << "Testing github issue 2245: MinMax Diversity picker "
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"seeding shows deterministic / non-random behaviour."
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<< std::endl;
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{
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RDPickers::MaxMinPicker pkr;
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int poolSz = 1000;
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auto picks1 = pkr.lazyPick(dist_on_line, poolSz, 10, RDKit::INT_VECT(), -1);
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auto picks2 = pkr.lazyPick(dist_on_line, poolSz, 10, RDKit::INT_VECT(), -1);
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TEST_ASSERT(picks1 != picks2);
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}
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{ // make sure the default is also random
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RDPickers::MaxMinPicker pkr;
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int poolSz = 1000;
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auto picks1 = pkr.lazyPick(dist_on_line, poolSz, 10);
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auto picks2 = pkr.lazyPick(dist_on_line, poolSz, 10);
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TEST_ASSERT(picks1 != picks2);
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}
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{ // and we're still reproducible when we want to be
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RDPickers::MaxMinPicker pkr;
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int poolSz = 1000;
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auto picks1 =
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pkr.lazyPick(dist_on_line, poolSz, 10, RDKit::INT_VECT(), 0xf00d);
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auto picks2 =
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pkr.lazyPick(dist_on_line, poolSz, 10, RDKit::INT_VECT(), 0xf00d);
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TEST_ASSERT(picks1 == picks2);
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}
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BOOST_LOG(rdErrorLog) << "Done" << std::endl;
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}
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int main() {
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RDLog::InitLogs();
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testGithub1421();
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testGithub2245();
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return 0;
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}
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