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Switch a bunch of C++ tests to use catch2 (#8625)

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This commit is contained in:
Greg Landrum
2025-07-18 11:50:38 +02:00
committed by greg landrum
parent a41d14f4a9
commit ab4652ebde
28 changed files with 1896 additions and 2479 deletions
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554
Code/DataStructs/testMultiFPB.cpp
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@@ -1,5 +1,5 @@
//
// Copyright (C) 2016 Greg Landrum
// Copyright (C) 2016-2025 Greg Landrum and other RDKit contributors
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
@@ -7,12 +7,8 @@
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <RDGeneral/test.h>
#include <RDGeneral/Invariant.h>
#include <RDGeneral/RDLog.h>
#include <RDGeneral/Exceptions.h>
#include <catch2/catch_all.hpp>
#include <RDGeneral/utils.h>
#include <DataStructs/ExplicitBitVect.h>
#include <DataStructs/FPBReader.h>
#include <DataStructs/MultiFPBReader.h>
@@ -20,10 +16,7 @@
using namespace RDKit;
void test1MultiFPBReaderBasics() {
BOOST_LOG(rdInfoLog)
<< "-----------------------\n Testing MultiFPBReader basics "
<< std::endl;
TEST_CASE("MultiFPBReader Basics") {
std::string pathName = getenv("RDBASE");
pathName += "/Code/DataStructs/testData/";
{
@@ -34,29 +27,26 @@ void test1MultiFPBReaderBasics() {
rdrs.push_back(&fps2);
MultiFPBReader mfps(rdrs);
mfps.init();
TEST_ASSERT(mfps.length() == 2);
TEST_ASSERT(mfps.getReader(0));
TEST_ASSERT(mfps.getReader(0)->nBits() == mfps.nBits());
REQUIRE(mfps.length() == 2);
REQUIRE(mfps.getReader(0));
REQUIRE(mfps.getReader(0)->nBits() == mfps.nBits());
}
{
std::string filename = pathName + "zim.head100.fpb";
FPBReader fps1(filename), fps2(filename);
MultiFPBReader mfps;
TEST_ASSERT(mfps.addReader(&fps1) == 1);
TEST_ASSERT(mfps.addReader(&fps2) == 2);
REQUIRE(mfps.addReader(&fps1) == 1);
REQUIRE(mfps.addReader(&fps2) == 2);
mfps.init();
TEST_ASSERT(mfps.length() == 2);
TEST_ASSERT(mfps.getReader(0));
TEST_ASSERT(mfps.getReader(0)->nBits() == mfps.nBits());
TEST_ASSERT(mfps.getReader(0));
TEST_ASSERT(mfps.getReader(0)->nBits() == mfps.nBits());
REQUIRE(mfps.length() == 2);
REQUIRE(mfps.getReader(0));
REQUIRE(mfps.getReader(0)->nBits() == mfps.nBits());
REQUIRE(mfps.getReader(0));
REQUIRE(mfps.getReader(0)->nBits() == mfps.nBits());
}
BOOST_LOG(rdInfoLog) << "Finished" << std::endl;
}
void test2MultiFPBReaderTanimoto() {
BOOST_LOG(rdInfoLog)
<< "-----------------------\n Testing MultiFPBReader Tanimoto "
<< std::endl;
TEST_CASE("MultiFPBReader Tanimoto") {
std::string pathName = getenv("RDBASE");
pathName += "/Code/DataStructs/testData/";
{
@@ -67,61 +57,57 @@ void test2MultiFPBReaderTanimoto() {
rdrs.push_back(&fps2);
MultiFPBReader mfps(rdrs);
mfps.init();
TEST_ASSERT(mfps.length() == 2);
REQUIRE(mfps.length() == 2);
{
boost::shared_array<std::uint8_t> bytes = mfps.getReader(0)->getBytes(0);
TEST_ASSERT(bytes);
REQUIRE(bytes);
std::vector<MultiFPBReader::ResultTuple> nbrs =
mfps.getTanimotoNeighbors(bytes);
TEST_ASSERT(nbrs.size() == 2);
TEST_ASSERT(feq(std::get<0>(nbrs[0]), 1.));
TEST_ASSERT(std::get<1>(nbrs[0]) == 0);
TEST_ASSERT(std::get<2>(nbrs[0]) == 0);
TEST_ASSERT(feq(std::get<0>(nbrs[1]), 1.));
TEST_ASSERT(std::get<1>(nbrs[1]) == 0);
TEST_ASSERT(std::get<2>(nbrs[1]) == 1);
REQUIRE(nbrs.size() == 2);
REQUIRE(feq(std::get<0>(nbrs[0]), 1.));
REQUIRE(std::get<1>(nbrs[0]) == 0);
REQUIRE(std::get<2>(nbrs[0]) == 0);
REQUIRE(feq(std::get<0>(nbrs[1]), 1.));
REQUIRE(std::get<1>(nbrs[1]) == 0);
REQUIRE(std::get<2>(nbrs[1]) == 1);
}
{ // with a threshold
boost::shared_array<std::uint8_t> bytes = mfps.getReader(0)->getBytes(0);
TEST_ASSERT(bytes);
REQUIRE(bytes);
std::vector<MultiFPBReader::ResultTuple> nbrs =
mfps.getTanimotoNeighbors(bytes, 0.30);
TEST_ASSERT(nbrs.size() == 10);
TEST_ASSERT(feq(std::get<0>(nbrs[0]), 1.));
TEST_ASSERT(std::get<1>(nbrs[0]) == 0);
TEST_ASSERT(std::get<2>(nbrs[0]) == 0);
TEST_ASSERT(feq(std::get<0>(nbrs[1]), 1.));
TEST_ASSERT(std::get<1>(nbrs[1]) == 0);
TEST_ASSERT(std::get<2>(nbrs[1]) == 1);
TEST_ASSERT(feq(std::get<0>(nbrs[2]), 0.3703));
TEST_ASSERT(std::get<1>(nbrs[2]) == 1);
TEST_ASSERT(std::get<2>(nbrs[2]) == 0);
REQUIRE(nbrs.size() == 10);
REQUIRE(feq(std::get<0>(nbrs[0]), 1.));
REQUIRE(std::get<1>(nbrs[0]) == 0);
REQUIRE(std::get<2>(nbrs[0]) == 0);
REQUIRE(feq(std::get<0>(nbrs[1]), 1.));
REQUIRE(std::get<1>(nbrs[1]) == 0);
REQUIRE(std::get<2>(nbrs[1]) == 1);
REQUIRE(feq(std::get<0>(nbrs[2]), 0.3703));
REQUIRE(std::get<1>(nbrs[2]) == 1);
REQUIRE(std::get<2>(nbrs[2]) == 0);
}
{ // with a threshold
boost::shared_array<std::uint8_t> bytes = mfps.getReader(0)->getBytes(95);
TEST_ASSERT(bytes);
REQUIRE(bytes);
std::vector<MultiFPBReader::ResultTuple> nbrs =
mfps.getTanimotoNeighbors(bytes, 0.30);
TEST_ASSERT(nbrs.size() == 4);
TEST_ASSERT(feq(std::get<0>(nbrs[0]), 1.));
TEST_ASSERT(std::get<1>(nbrs[0]) == 95);
TEST_ASSERT(std::get<2>(nbrs[0]) == 0);
TEST_ASSERT(feq(std::get<0>(nbrs[1]), 1.));
TEST_ASSERT(std::get<1>(nbrs[1]) == 95);
TEST_ASSERT(std::get<2>(nbrs[1]) == 1);
TEST_ASSERT(feq(std::get<0>(nbrs[2]), 0.4125));
TEST_ASSERT(std::get<1>(nbrs[2]) == 89);
TEST_ASSERT(std::get<2>(nbrs[2]) == 0);
REQUIRE(nbrs.size() == 4);
REQUIRE(feq(std::get<0>(nbrs[0]), 1.));
REQUIRE(std::get<1>(nbrs[0]) == 95);
REQUIRE(std::get<2>(nbrs[0]) == 0);
REQUIRE(feq(std::get<0>(nbrs[1]), 1.));
REQUIRE(std::get<1>(nbrs[1]) == 95);
REQUIRE(std::get<2>(nbrs[1]) == 1);
REQUIRE(feq(std::get<0>(nbrs[2]), 0.4125));
REQUIRE(std::get<1>(nbrs[2]) == 89);
REQUIRE(std::get<2>(nbrs[2]) == 0);
}
}
BOOST_LOG(rdInfoLog) << "Finished" << std::endl;
}
void test3MultiFPBReaderTversky() {
BOOST_LOG(rdInfoLog)
<< "-----------------------\n Testing MultiFPBReader Tversky "
<< std::endl;
TEST_CASE("MultiFPBReader Tversky") {
std::string pathName = getenv("RDBASE");
pathName += "/Code/DataStructs/testData/";
{
@@ -132,61 +118,57 @@ void test3MultiFPBReaderTversky() {
rdrs.push_back(&fps2);
MultiFPBReader mfps(rdrs);
mfps.init();
TEST_ASSERT(mfps.length() == 2);
REQUIRE(mfps.length() == 2);
{
boost::shared_array<std::uint8_t> bytes = mfps.getReader(0)->getBytes(0);
TEST_ASSERT(bytes);
REQUIRE(bytes);
std::vector<MultiFPBReader::ResultTuple> nbrs =
mfps.getTverskyNeighbors(bytes, 1., 1.);
TEST_ASSERT(nbrs.size() == 2);
TEST_ASSERT(feq(std::get<0>(nbrs[0]), 1.));
TEST_ASSERT(std::get<1>(nbrs[0]) == 0);
TEST_ASSERT(std::get<2>(nbrs[0]) == 0);
TEST_ASSERT(feq(std::get<0>(nbrs[1]), 1.));
TEST_ASSERT(std::get<1>(nbrs[1]) == 0);
TEST_ASSERT(std::get<2>(nbrs[1]) == 1);
REQUIRE(nbrs.size() == 2);
REQUIRE(feq(std::get<0>(nbrs[0]), 1.));
REQUIRE(std::get<1>(nbrs[0]) == 0);
REQUIRE(std::get<2>(nbrs[0]) == 0);
REQUIRE(feq(std::get<0>(nbrs[1]), 1.));
REQUIRE(std::get<1>(nbrs[1]) == 0);
REQUIRE(std::get<2>(nbrs[1]) == 1);
}
{ // with a threshold
boost::shared_array<std::uint8_t> bytes = mfps.getReader(0)->getBytes(0);
TEST_ASSERT(bytes);
REQUIRE(bytes);
std::vector<MultiFPBReader::ResultTuple> nbrs =
mfps.getTverskyNeighbors(bytes, 1., 1., 0.30);
TEST_ASSERT(nbrs.size() == 10);
TEST_ASSERT(feq(std::get<0>(nbrs[0]), 1.));
TEST_ASSERT(std::get<1>(nbrs[0]) == 0);
TEST_ASSERT(std::get<2>(nbrs[0]) == 0);
TEST_ASSERT(feq(std::get<0>(nbrs[1]), 1.));
TEST_ASSERT(std::get<1>(nbrs[1]) == 0);
TEST_ASSERT(std::get<2>(nbrs[1]) == 1);
TEST_ASSERT(feq(std::get<0>(nbrs[2]), 0.3703));
TEST_ASSERT(std::get<1>(nbrs[2]) == 1);
TEST_ASSERT(std::get<2>(nbrs[2]) == 0);
REQUIRE(nbrs.size() == 10);
REQUIRE(feq(std::get<0>(nbrs[0]), 1.));
REQUIRE(std::get<1>(nbrs[0]) == 0);
REQUIRE(std::get<2>(nbrs[0]) == 0);
REQUIRE(feq(std::get<0>(nbrs[1]), 1.));
REQUIRE(std::get<1>(nbrs[1]) == 0);
REQUIRE(std::get<2>(nbrs[1]) == 1);
REQUIRE(feq(std::get<0>(nbrs[2]), 0.3703));
REQUIRE(std::get<1>(nbrs[2]) == 1);
REQUIRE(std::get<2>(nbrs[2]) == 0);
}
{ // with a threshold, asymmetric
boost::shared_array<std::uint8_t> bytes = mfps.getReader(0)->getBytes(0);
TEST_ASSERT(bytes);
REQUIRE(bytes);
std::vector<MultiFPBReader::ResultTuple> nbrs =
mfps.getTverskyNeighbors(bytes, 1., 0.5, 0.30);
TEST_ASSERT(nbrs.size() == 10);
TEST_ASSERT(feq(std::get<0>(nbrs[0]), 1.));
TEST_ASSERT(std::get<1>(nbrs[0]) == 0);
TEST_ASSERT(std::get<2>(nbrs[0]) == 0);
TEST_ASSERT(feq(std::get<0>(nbrs[1]), 1.));
TEST_ASSERT(std::get<1>(nbrs[1]) == 0);
TEST_ASSERT(std::get<2>(nbrs[1]) == 1);
TEST_ASSERT(feq(std::get<0>(nbrs[2]), 0.4255));
TEST_ASSERT(std::get<1>(nbrs[2]) == 1);
TEST_ASSERT(std::get<2>(nbrs[2]) == 0);
REQUIRE(nbrs.size() == 10);
REQUIRE(feq(std::get<0>(nbrs[0]), 1.));
REQUIRE(std::get<1>(nbrs[0]) == 0);
REQUIRE(std::get<2>(nbrs[0]) == 0);
REQUIRE(feq(std::get<0>(nbrs[1]), 1.));
REQUIRE(std::get<1>(nbrs[1]) == 0);
REQUIRE(std::get<2>(nbrs[1]) == 1);
REQUIRE(feq(std::get<0>(nbrs[2]), 0.4255));
REQUIRE(std::get<1>(nbrs[2]) == 1);
REQUIRE(std::get<2>(nbrs[2]) == 0);
}
}
BOOST_LOG(rdInfoLog) << "Finished" << std::endl;
}
void test4MultiFPBReaderContains() {
BOOST_LOG(rdInfoLog)
<< "-----------------------\n Testing MultiFPBReader contains search"
<< std::endl;
TEST_CASE("MultiFPBReader Contains") {
std::string pathName = getenv("RDBASE");
pathName += "/Code/DataStructs/testData/";
{
@@ -197,43 +179,39 @@ void test4MultiFPBReaderContains() {
rdrs.push_back(&fps2);
MultiFPBReader mfps(rdrs);
mfps.init();
TEST_ASSERT(mfps.length() == 2);
REQUIRE(mfps.length() == 2);
{
boost::shared_array<std::uint8_t> bytes = mfps.getReader(0)->getBytes(0);
TEST_ASSERT(bytes);
REQUIRE(bytes);
std::vector<std::pair<unsigned int, unsigned int>> nbrs =
mfps.getContainingNeighbors(bytes);
TEST_ASSERT(nbrs.size() == 2);
TEST_ASSERT(nbrs[0].first == 0);
TEST_ASSERT(nbrs[0].second == 0);
TEST_ASSERT(nbrs[1].first == 0);
TEST_ASSERT(nbrs[1].second == 1);
REQUIRE(nbrs.size() == 2);
REQUIRE(nbrs[0].first == 0);
REQUIRE(nbrs[0].second == 0);
REQUIRE(nbrs[1].first == 0);
REQUIRE(nbrs[1].second == 1);
}
{
boost::shared_array<std::uint8_t> bytes = mfps.getReader(0)->getBytes(1);
TEST_ASSERT(bytes);
REQUIRE(bytes);
std::vector<std::pair<unsigned int, unsigned int>> nbrs =
mfps.getContainingNeighbors(bytes);
TEST_ASSERT(nbrs.size() == 8);
TEST_ASSERT(nbrs[0].first == 1);
TEST_ASSERT(nbrs[0].second == 0);
TEST_ASSERT(nbrs[2].first == 2);
TEST_ASSERT(nbrs[4].first == 3);
TEST_ASSERT(nbrs[6].first == 4);
TEST_ASSERT(nbrs[1].first == 1);
TEST_ASSERT(nbrs[1].second == 1);
TEST_ASSERT(nbrs[3].first == 2);
TEST_ASSERT(nbrs[5].first == 3);
TEST_ASSERT(nbrs[7].first == 4);
REQUIRE(nbrs.size() == 8);
REQUIRE(nbrs[0].first == 1);
REQUIRE(nbrs[0].second == 0);
REQUIRE(nbrs[2].first == 2);
REQUIRE(nbrs[4].first == 3);
REQUIRE(nbrs[6].first == 4);
REQUIRE(nbrs[1].first == 1);
REQUIRE(nbrs[1].second == 1);
REQUIRE(nbrs[3].first == 2);
REQUIRE(nbrs[5].first == 3);
REQUIRE(nbrs[7].first == 4);
}
}
BOOST_LOG(rdInfoLog) << "Finished" << std::endl;
}
void test5MultiFPBReaderThreaded() {
BOOST_LOG(rdInfoLog)
<< "-----------------------\n Testing MultiFPBReader Similarity Threaded"
<< std::endl;
TEST_CASE("MultiFPBReader Similarity Threaded") {
std::string pathName = getenv("RDBASE");
pathName += "/Code/DataStructs/testData/";
{
@@ -249,7 +227,7 @@ void test5MultiFPBReaderThreaded() {
rdrs.push_back(&fps4);
MultiFPBReader mfps(rdrs);
mfps.init();
TEST_ASSERT(mfps.length() == 4);
REQUIRE(mfps.length() == 4);
std::string fps =
"0000000000404000100000001000040000300040222000002004000240000020000000"
"8200010200000090000024040860070044003214820000220401054008018000226000"
@@ -261,89 +239,85 @@ void test5MultiFPBReaderThreaded() {
{
std::vector<MultiFPBReader::ResultTuple> nbrs =
mfps.getTanimotoNeighbors(qbv, 0.6);
TEST_ASSERT(nbrs.size() == 6);
REQUIRE(nbrs.size() == 6);
// for (unsigned int i = 0; i < nbrs.size(); ++i) {
// std::cerr << i << ": " << std::get<0>(nbrs[i]) << " " <<
// std::get<1>(nbrs[i])
// << " " << std::get<2>(nbrs[i]) << " " << std::endl;
// }
TEST_ASSERT(feq(std::get<0>(nbrs[0]), 0.66412));
TEST_ASSERT(std::get<1>(nbrs[0]) == 0);
TEST_ASSERT(std::get<2>(nbrs[0]) == 3);
TEST_ASSERT(feq(std::get<0>(nbrs[1]), 0.65289));
TEST_ASSERT(std::get<1>(nbrs[1]) == 1);
TEST_ASSERT(std::get<2>(nbrs[1]) == 2);
TEST_ASSERT(feq(std::get<0>(nbrs[2]), 0.64341));
TEST_ASSERT(std::get<1>(nbrs[2]) == 2);
TEST_ASSERT(std::get<2>(nbrs[2]) == 1);
TEST_ASSERT(feq(std::get<0>(nbrs[3]), 0.61940));
TEST_ASSERT(std::get<1>(nbrs[3]) == 1);
TEST_ASSERT(std::get<2>(nbrs[3]) == 0);
TEST_ASSERT(feq(std::get<0>(nbrs[4]), 0.61905));
TEST_ASSERT(std::get<1>(nbrs[4]) == 0);
TEST_ASSERT(std::get<2>(nbrs[4]) == 0);
TEST_ASSERT(feq(std::get<0>(nbrs[5]), 0.61344));
TEST_ASSERT(std::get<1>(nbrs[5]) == 0);
TEST_ASSERT(std::get<2>(nbrs[5]) == 1);
REQUIRE(feq(std::get<0>(nbrs[0]), 0.66412));
REQUIRE(std::get<1>(nbrs[0]) == 0);
REQUIRE(std::get<2>(nbrs[0]) == 3);
REQUIRE(feq(std::get<0>(nbrs[1]), 0.65289));
REQUIRE(std::get<1>(nbrs[1]) == 1);
REQUIRE(std::get<2>(nbrs[1]) == 2);
REQUIRE(feq(std::get<0>(nbrs[2]), 0.64341));
REQUIRE(std::get<1>(nbrs[2]) == 2);
REQUIRE(std::get<2>(nbrs[2]) == 1);
REQUIRE(feq(std::get<0>(nbrs[3]), 0.61940));
REQUIRE(std::get<1>(nbrs[3]) == 1);
REQUIRE(std::get<2>(nbrs[3]) == 0);
REQUIRE(feq(std::get<0>(nbrs[4]), 0.61905));
REQUIRE(std::get<1>(nbrs[4]) == 0);
REQUIRE(std::get<2>(nbrs[4]) == 0);
REQUIRE(feq(std::get<0>(nbrs[5]), 0.61344));
REQUIRE(std::get<1>(nbrs[5]) == 0);
REQUIRE(std::get<2>(nbrs[5]) == 1);
}
#ifdef RDK_TEST_MULTITHREADED
{
std::vector<MultiFPBReader::ResultTuple> nbrs =
mfps.getTanimotoNeighbors(qbv, 0.6, 4);
TEST_ASSERT(nbrs.size() == 6);
TEST_ASSERT(feq(std::get<0>(nbrs[0]), 0.66412));
TEST_ASSERT(std::get<1>(nbrs[0]) == 0);
TEST_ASSERT(std::get<2>(nbrs[0]) == 3);
TEST_ASSERT(feq(std::get<0>(nbrs[1]), 0.65289));
TEST_ASSERT(std::get<1>(nbrs[1]) == 1);
TEST_ASSERT(std::get<2>(nbrs[1]) == 2);
TEST_ASSERT(feq(std::get<0>(nbrs[2]), 0.64341));
TEST_ASSERT(std::get<1>(nbrs[2]) == 2);
TEST_ASSERT(std::get<2>(nbrs[2]) == 1);
TEST_ASSERT(feq(std::get<0>(nbrs[3]), 0.61940));
TEST_ASSERT(std::get<1>(nbrs[3]) == 1);
TEST_ASSERT(std::get<2>(nbrs[3]) == 0);
TEST_ASSERT(feq(std::get<0>(nbrs[4]), 0.61905));
TEST_ASSERT(std::get<1>(nbrs[4]) == 0);
TEST_ASSERT(std::get<2>(nbrs[4]) == 0);
TEST_ASSERT(feq(std::get<0>(nbrs[5]), 0.61344));
TEST_ASSERT(std::get<1>(nbrs[5]) == 0);
TEST_ASSERT(std::get<2>(nbrs[5]) == 1);
REQUIRE(nbrs.size() == 6);
REQUIRE(feq(std::get<0>(nbrs[0]), 0.66412));
REQUIRE(std::get<1>(nbrs[0]) == 0);
REQUIRE(std::get<2>(nbrs[0]) == 3);
REQUIRE(feq(std::get<0>(nbrs[1]), 0.65289));
REQUIRE(std::get<1>(nbrs[1]) == 1);
REQUIRE(std::get<2>(nbrs[1]) == 2);
REQUIRE(feq(std::get<0>(nbrs[2]), 0.64341));
REQUIRE(std::get<1>(nbrs[2]) == 2);
REQUIRE(std::get<2>(nbrs[2]) == 1);
REQUIRE(feq(std::get<0>(nbrs[3]), 0.61940));
REQUIRE(std::get<1>(nbrs[3]) == 1);
REQUIRE(std::get<2>(nbrs[3]) == 0);
REQUIRE(feq(std::get<0>(nbrs[4]), 0.61905));
REQUIRE(std::get<1>(nbrs[4]) == 0);
REQUIRE(std::get<2>(nbrs[4]) == 0);
REQUIRE(feq(std::get<0>(nbrs[5]), 0.61344));
REQUIRE(std::get<1>(nbrs[5]) == 0);
REQUIRE(std::get<2>(nbrs[5]) == 1);
}
{ // request more threads than we have readers, this shouldn't be a problem
std::vector<MultiFPBReader::ResultTuple> nbrs =
mfps.getTanimotoNeighbors(qbv, 0.6, 8);
TEST_ASSERT(nbrs.size() == 6);
TEST_ASSERT(feq(std::get<0>(nbrs[0]), 0.66412));
TEST_ASSERT(std::get<1>(nbrs[0]) == 0);
TEST_ASSERT(std::get<2>(nbrs[0]) == 3);
TEST_ASSERT(feq(std::get<0>(nbrs[1]), 0.65289));
TEST_ASSERT(std::get<1>(nbrs[1]) == 1);
TEST_ASSERT(std::get<2>(nbrs[1]) == 2);
TEST_ASSERT(feq(std::get<0>(nbrs[2]), 0.64341));
TEST_ASSERT(std::get<1>(nbrs[2]) == 2);
TEST_ASSERT(std::get<2>(nbrs[2]) == 1);
TEST_ASSERT(feq(std::get<0>(nbrs[3]), 0.61940));
TEST_ASSERT(std::get<1>(nbrs[3]) == 1);
TEST_ASSERT(std::get<2>(nbrs[3]) == 0);
TEST_ASSERT(feq(std::get<0>(nbrs[4]), 0.61905));
TEST_ASSERT(std::get<1>(nbrs[4]) == 0);
TEST_ASSERT(std::get<2>(nbrs[4]) == 0);
TEST_ASSERT(feq(std::get<0>(nbrs[5]), 0.61344));
TEST_ASSERT(std::get<1>(nbrs[5]) == 0);
TEST_ASSERT(std::get<2>(nbrs[5]) == 1);
REQUIRE(nbrs.size() == 6);
REQUIRE(feq(std::get<0>(nbrs[0]), 0.66412));
REQUIRE(std::get<1>(nbrs[0]) == 0);
REQUIRE(std::get<2>(nbrs[0]) == 3);
REQUIRE(feq(std::get<0>(nbrs[1]), 0.65289));
REQUIRE(std::get<1>(nbrs[1]) == 1);
REQUIRE(std::get<2>(nbrs[1]) == 2);
REQUIRE(feq(std::get<0>(nbrs[2]), 0.64341));
REQUIRE(std::get<1>(nbrs[2]) == 2);
REQUIRE(std::get<2>(nbrs[2]) == 1);
REQUIRE(feq(std::get<0>(nbrs[3]), 0.61940));
REQUIRE(std::get<1>(nbrs[3]) == 1);
REQUIRE(std::get<2>(nbrs[3]) == 0);
REQUIRE(feq(std::get<0>(nbrs[4]), 0.61905));
REQUIRE(std::get<1>(nbrs[4]) == 0);
REQUIRE(std::get<2>(nbrs[4]) == 0);
REQUIRE(feq(std::get<0>(nbrs[5]), 0.61344));
REQUIRE(std::get<1>(nbrs[5]) == 0);
REQUIRE(std::get<2>(nbrs[5]) == 1);
}
#endif
}
BOOST_LOG(rdInfoLog) << "Finished" << std::endl;
}
void test6MultiFPBReaderContainsThreaded() {
BOOST_LOG(rdInfoLog)
<< "-----------------------\n Testing MultiFPBReader Contains Threaded"
<< std::endl;
TEST_CASE("MultiFPBReader Contains Threaded") {
std::string pathName = getenv("RDBASE");
pathName += "/Code/DataStructs/testData/";
{
@@ -359,7 +333,7 @@ void test6MultiFPBReaderContainsThreaded() {
rdrs.push_back(&fps4);
MultiFPBReader mfps(rdrs);
mfps.init();
TEST_ASSERT(mfps.length() == 4);
REQUIRE(mfps.length() == 4);
std::string fps =
"40081010824820021000500010110410003000402b20285000a4040240010030050000"
"080001420040009000003d04086007080c03b31d920004220400074008098010206080"
@@ -371,84 +345,84 @@ void test6MultiFPBReaderContainsThreaded() {
{
std::vector<std::pair<unsigned int, unsigned int>> nbrs =
mfps.getContainingNeighbors(qbv);
TEST_ASSERT(nbrs.size() == 9);
REQUIRE(nbrs.size() == 9);
// for (unsigned int i = 0; i < nbrs.size(); ++i) {
// std::cerr << i << ": " << nbrs[i].first << " " << nbrs[i].second
// << std::endl;
// }
TEST_ASSERT(nbrs[0].first == 160);
TEST_ASSERT(nbrs[0].second == 0);
TEST_ASSERT(nbrs[1].first == 163);
TEST_ASSERT(nbrs[1].second == 0);
TEST_ASSERT(nbrs[2].first == 170);
TEST_ASSERT(nbrs[2].second == 0);
TEST_ASSERT(nbrs[3].first == 180);
TEST_ASSERT(nbrs[3].second == 2);
TEST_ASSERT(nbrs[4].first == 182);
TEST_ASSERT(nbrs[4].second == 3);
TEST_ASSERT(nbrs[5].first == 185);
TEST_ASSERT(nbrs[5].second == 0);
TEST_ASSERT(nbrs[6].first == 189);
TEST_ASSERT(nbrs[6].second == 0);
TEST_ASSERT(nbrs[7].first == 192);
TEST_ASSERT(nbrs[7].second == 3);
TEST_ASSERT(nbrs[8].first == 193);
TEST_ASSERT(nbrs[8].second == 0);
REQUIRE(nbrs[0].first == 160);
REQUIRE(nbrs[0].second == 0);
REQUIRE(nbrs[1].first == 163);
REQUIRE(nbrs[1].second == 0);
REQUIRE(nbrs[2].first == 170);
REQUIRE(nbrs[2].second == 0);
REQUIRE(nbrs[3].first == 180);
REQUIRE(nbrs[3].second == 2);
REQUIRE(nbrs[4].first == 182);
REQUIRE(nbrs[4].second == 3);
REQUIRE(nbrs[5].first == 185);
REQUIRE(nbrs[5].second == 0);
REQUIRE(nbrs[6].first == 189);
REQUIRE(nbrs[6].second == 0);
REQUIRE(nbrs[7].first == 192);
REQUIRE(nbrs[7].second == 3);
REQUIRE(nbrs[8].first == 193);
REQUIRE(nbrs[8].second == 0);
}
#ifdef RDK_TEST_MULTITHREADED
{
std::vector<std::pair<unsigned int, unsigned int>> nbrs =
mfps.getContainingNeighbors(qbv, 4);
TEST_ASSERT(nbrs.size() == 9);
REQUIRE(nbrs.size() == 9);
// for (unsigned int i = 0; i < nbrs.size(); ++i) {
// std::cerr << i << ": " << nbrs[i].first << " " << nbrs[i].second
// << std::endl;
// }
TEST_ASSERT(nbrs[0].first == 160);
TEST_ASSERT(nbrs[0].second == 0);
TEST_ASSERT(nbrs[1].first == 163);
TEST_ASSERT(nbrs[1].second == 0);
TEST_ASSERT(nbrs[2].first == 170);
TEST_ASSERT(nbrs[2].second == 0);
TEST_ASSERT(nbrs[3].first == 180);
TEST_ASSERT(nbrs[3].second == 2);
TEST_ASSERT(nbrs[4].first == 182);
TEST_ASSERT(nbrs[4].second == 3);
TEST_ASSERT(nbrs[5].first == 185);
TEST_ASSERT(nbrs[5].second == 0);
TEST_ASSERT(nbrs[6].first == 189);
TEST_ASSERT(nbrs[6].second == 0);
TEST_ASSERT(nbrs[7].first == 192);
TEST_ASSERT(nbrs[7].second == 3);
TEST_ASSERT(nbrs[8].first == 193);
TEST_ASSERT(nbrs[8].second == 0);
REQUIRE(nbrs[0].first == 160);
REQUIRE(nbrs[0].second == 0);
REQUIRE(nbrs[1].first == 163);
REQUIRE(nbrs[1].second == 0);
REQUIRE(nbrs[2].first == 170);
REQUIRE(nbrs[2].second == 0);
REQUIRE(nbrs[3].first == 180);
REQUIRE(nbrs[3].second == 2);
REQUIRE(nbrs[4].first == 182);
REQUIRE(nbrs[4].second == 3);
REQUIRE(nbrs[5].first == 185);
REQUIRE(nbrs[5].second == 0);
REQUIRE(nbrs[6].first == 189);
REQUIRE(nbrs[6].second == 0);
REQUIRE(nbrs[7].first == 192);
REQUIRE(nbrs[7].second == 3);
REQUIRE(nbrs[8].first == 193);
REQUIRE(nbrs[8].second == 0);
}
{ // request more threads than we have readers, this shouldn't be a problem
std::vector<std::pair<unsigned int, unsigned int>> nbrs =
mfps.getContainingNeighbors(qbv, 8);
TEST_ASSERT(nbrs.size() == 9);
REQUIRE(nbrs.size() == 9);
// for (unsigned int i = 0; i < nbrs.size(); ++i) {
// std::cerr << i << ": " << nbrs[i].first << " " << nbrs[i].second
// << std::endl;
// }
TEST_ASSERT(nbrs[0].first == 160);
TEST_ASSERT(nbrs[0].second == 0);
TEST_ASSERT(nbrs[1].first == 163);
TEST_ASSERT(nbrs[1].second == 0);
TEST_ASSERT(nbrs[2].first == 170);
TEST_ASSERT(nbrs[2].second == 0);
TEST_ASSERT(nbrs[3].first == 180);
TEST_ASSERT(nbrs[3].second == 2);
TEST_ASSERT(nbrs[4].first == 182);
TEST_ASSERT(nbrs[4].second == 3);
TEST_ASSERT(nbrs[5].first == 185);
TEST_ASSERT(nbrs[5].second == 0);
TEST_ASSERT(nbrs[6].first == 189);
TEST_ASSERT(nbrs[6].second == 0);
TEST_ASSERT(nbrs[7].first == 192);
TEST_ASSERT(nbrs[7].second == 3);
TEST_ASSERT(nbrs[8].first == 193);
TEST_ASSERT(nbrs[8].second == 0);
REQUIRE(nbrs[0].first == 160);
REQUIRE(nbrs[0].second == 0);
REQUIRE(nbrs[1].first == 163);
REQUIRE(nbrs[1].second == 0);
REQUIRE(nbrs[2].first == 170);
REQUIRE(nbrs[2].second == 0);
REQUIRE(nbrs[3].first == 180);
REQUIRE(nbrs[3].second == 2);
REQUIRE(nbrs[4].first == 182);
REQUIRE(nbrs[4].second == 3);
REQUIRE(nbrs[5].first == 185);
REQUIRE(nbrs[5].second == 0);
REQUIRE(nbrs[6].first == 189);
REQUIRE(nbrs[6].second == 0);
REQUIRE(nbrs[7].first == 192);
REQUIRE(nbrs[7].second == 3);
REQUIRE(nbrs[8].first == 193);
REQUIRE(nbrs[8].second == 0);
}
#endif
}
@@ -476,57 +450,57 @@ void test6MultiFPBReaderContainsThreaded() {
{
std::vector<std::pair<unsigned int, unsigned int>> nbrs =
mfps.getContainingNeighbors(qbv);
TEST_ASSERT(nbrs.size() == 9);
REQUIRE(nbrs.size() == 9);
// for (unsigned int i = 0; i < nbrs.size(); ++i) {
// std::cerr << i << ": " << nbrs[i].first << " " << nbrs[i].second
// << std::endl;
// }
TEST_ASSERT(nbrs[0].first == 160);
TEST_ASSERT(nbrs[0].second == 0);
TEST_ASSERT(nbrs[1].first == 163);
TEST_ASSERT(nbrs[1].second == 0);
TEST_ASSERT(nbrs[2].first == 170);
TEST_ASSERT(nbrs[2].second == 0);
TEST_ASSERT(nbrs[3].first == 180);
TEST_ASSERT(nbrs[3].second == 2);
TEST_ASSERT(nbrs[4].first == 182);
TEST_ASSERT(nbrs[4].second == 3);
TEST_ASSERT(nbrs[5].first == 185);
TEST_ASSERT(nbrs[5].second == 0);
TEST_ASSERT(nbrs[6].first == 189);
TEST_ASSERT(nbrs[6].second == 0);
TEST_ASSERT(nbrs[7].first == 192);
TEST_ASSERT(nbrs[7].second == 3);
TEST_ASSERT(nbrs[8].first == 193);
TEST_ASSERT(nbrs[8].second == 0);
REQUIRE(nbrs[0].first == 160);
REQUIRE(nbrs[0].second == 0);
REQUIRE(nbrs[1].first == 163);
REQUIRE(nbrs[1].second == 0);
REQUIRE(nbrs[2].first == 170);
REQUIRE(nbrs[2].second == 0);
REQUIRE(nbrs[3].first == 180);
REQUIRE(nbrs[3].second == 2);
REQUIRE(nbrs[4].first == 182);
REQUIRE(nbrs[4].second == 3);
REQUIRE(nbrs[5].first == 185);
REQUIRE(nbrs[5].second == 0);
REQUIRE(nbrs[6].first == 189);
REQUIRE(nbrs[6].second == 0);
REQUIRE(nbrs[7].first == 192);
REQUIRE(nbrs[7].second == 3);
REQUIRE(nbrs[8].first == 193);
REQUIRE(nbrs[8].second == 0);
}
#else
{
std::vector<std::pair<unsigned int, unsigned int>> nbrs =
mfps.getContainingNeighbors(qbv, 4);
TEST_ASSERT(nbrs.size() == 9);
REQUIRE(nbrs.size() == 9);
// for (unsigned int i = 0; i < nbrs.size(); ++i) {
// std::cerr << i << ": " << nbrs[i].first << " " << nbrs[i].second
// << std::endl;
// }
TEST_ASSERT(nbrs[0].first == 160);
TEST_ASSERT(nbrs[0].second == 0);
TEST_ASSERT(nbrs[1].first == 163);
TEST_ASSERT(nbrs[1].second == 0);
TEST_ASSERT(nbrs[2].first == 170);
TEST_ASSERT(nbrs[2].second == 0);
TEST_ASSERT(nbrs[3].first == 180);
TEST_ASSERT(nbrs[3].second == 2);
TEST_ASSERT(nbrs[4].first == 182);
TEST_ASSERT(nbrs[4].second == 3);
TEST_ASSERT(nbrs[5].first == 185);
TEST_ASSERT(nbrs[5].second == 0);
TEST_ASSERT(nbrs[6].first == 189);
TEST_ASSERT(nbrs[6].second == 0);
TEST_ASSERT(nbrs[7].first == 192);
TEST_ASSERT(nbrs[7].second == 3);
TEST_ASSERT(nbrs[8].first == 193);
TEST_ASSERT(nbrs[8].second == 0);
REQUIRE(nbrs[0].first == 160);
REQUIRE(nbrs[0].second == 0);
REQUIRE(nbrs[1].first == 163);
REQUIRE(nbrs[1].second == 0);
REQUIRE(nbrs[2].first == 170);
REQUIRE(nbrs[2].second == 0);
REQUIRE(nbrs[3].first == 180);
REQUIRE(nbrs[3].second == 2);
REQUIRE(nbrs[4].first == 182);
REQUIRE(nbrs[4].second == 3);
REQUIRE(nbrs[5].first == 185);
REQUIRE(nbrs[5].second == 0);
REQUIRE(nbrs[6].first == 189);
REQUIRE(nbrs[6].second == 0);
REQUIRE(nbrs[7].first == 192);
REQUIRE(nbrs[7].second == 3);
REQUIRE(nbrs[8].first == 193);
REQUIRE(nbrs[8].second == 0);
}
#endif
}
@@ -534,7 +508,7 @@ void test6MultiFPBReaderContainsThreaded() {
BOOST_LOG(rdInfoLog) << "Finished" << std::endl;
}
void test7MultiFPBReaderEdges() {
TEST_CASE("MultiFPBReader edge cases") {
BOOST_LOG(rdInfoLog)
<< "-----------------------\n Testing MultiFPBReader edge cases "
<< std::endl;
@@ -553,27 +527,15 @@ void test7MultiFPBReaderEdges() {
{
std::vector<std::pair<unsigned int, unsigned int>> nbrs =
mfps.getContainingNeighbors(qbv);
TEST_ASSERT(nbrs.size() == 0);
REQUIRE(nbrs.size() == 0);
}
{
std::vector<MultiFPBReader::ResultTuple> nbrs =
mfps.getTanimotoNeighbors(qbv, 0.01);
TEST_ASSERT(nbrs.size() == 0);
REQUIRE(nbrs.size() == 0);
}
}
BOOST_LOG(rdInfoLog) << "Finished" << std::endl;
}
int main() {
RDLog::InitLogs();
test1MultiFPBReaderBasics();
test2MultiFPBReaderTanimoto();
test3MultiFPBReaderTversky();
test4MultiFPBReaderContains();
test5MultiFPBReaderThreaded();
test6MultiFPBReaderContainsThreaded();
test7MultiFPBReaderEdges();
return 0;
}
int main(int argc, char *argv[]) { return Catch::Session().run(argc, argv); }