1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
|
//
// Copyright (C) 2017 Greg Landrum
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <RDGeneral/test.h>
#include "MaxMinPicker.h"
#include <iostream>
#include <RDGeneral/Invariant.h>
#include <RDGeneral/RDLog.h>
namespace {
double dist_on_line(unsigned int i, unsigned int j) {
return std::fabs((double)i - (double)j);
}
} // namespace
void testGithub1421() {
BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
BOOST_LOG(rdErrorLog)
<< "Testing github issue 1421: MaxMinPicker picking non-existent element."
<< std::endl;
RDPickers::MaxMinPicker pkr;
RDKit::INT_VECT picks;
int poolSz = 1000;
picks = pkr.lazyPick(dist_on_line, poolSz, 10, RDKit::INT_VECT(), 2748);
for (auto pick : picks) {
TEST_ASSERT(pick < poolSz);
}
BOOST_LOG(rdErrorLog) << "Done" << std::endl;
}
void testGithub2245() {
BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
BOOST_LOG(rdErrorLog) << "Testing github issue 2245: MinMax Diversity picker "
"seeding shows deterministic / non-random behaviour."
<< std::endl;
const int MAX_ALLOWED_FAILURES = 3;
int maxAllowedFailures;
{
RDPickers::MaxMinPicker pkr;
int poolSz = 1000;
auto picks1 = pkr.lazyPick(dist_on_line, poolSz, 10, RDKit::INT_VECT(), -1);
for (maxAllowedFailures = MAX_ALLOWED_FAILURES; maxAllowedFailures;
--maxAllowedFailures) {
auto picks2 =
pkr.lazyPick(dist_on_line, poolSz, 10, RDKit::INT_VECT(), -1);
if (picks1 != picks2) {
break;
}
}
TEST_ASSERT(maxAllowedFailures);
}
{ // make sure the default is also random
RDPickers::MaxMinPicker pkr;
int poolSz = 1000;
auto picks1 = pkr.lazyPick(dist_on_line, poolSz, 10);
for (maxAllowedFailures = MAX_ALLOWED_FAILURES; maxAllowedFailures;
--maxAllowedFailures) {
auto picks2 = pkr.lazyPick(dist_on_line, poolSz, 10);
if (picks1 != picks2) {
break;
}
}
TEST_ASSERT(maxAllowedFailures);
}
{ // and we're still reproducible when we want to be
RDPickers::MaxMinPicker pkr;
int poolSz = 1000;
auto picks1 =
pkr.lazyPick(dist_on_line, poolSz, 10, RDKit::INT_VECT(), 0xf00d);
auto picks2 =
pkr.lazyPick(dist_on_line, poolSz, 10, RDKit::INT_VECT(), 0xf00d);
TEST_ASSERT(picks1 == picks2);
}
BOOST_LOG(rdErrorLog) << "Done" << std::endl;
}
int main() {
RDLog::InitLogs();
testGithub1421();
testGithub2245();
return 0;
}
|
