pub_soft/rdkit
3
0
Fork 0
mirror of https://github.com/rdkit/rdkit.git synced 2026-06-04 21:54:27 +08:00
Code Issues Packages Projects Releases Wiki Activity
Files
6782634bf83b6157178fb8e38e24ae31118504b2
rdkit/Code/DataStructs/testMultiFPB.cpp
Paolo Tosco c08ea49bda - enable building DLLs on Windows (#1861) 
* - enable building DLLs on Windows

* - export.h and test.h are now auto-generated by CMake
2018-05-16 08:42:41 +02:00

587 lines
21 KiB
C++
Raw Blame History

//
// Copyright (C) 2016 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 <RDBoost/test.h>
#include <RDGeneral/Invariant.h>
#include <RDGeneral/RDLog.h>
#include <RDGeneral/Exceptions.h>
#include <RDGeneral/utils.h>
#include <DataStructs/ExplicitBitVect.h>
#include <DataStructs/FPBReader.h>
#include <DataStructs/MultiFPBReader.h>
#include <DataStructs/BitOps.h>
using namespace RDKit;
void test1MultiFPBReaderBasics() {
BOOST_LOG(rdInfoLog)
<< "-----------------------\n Testing MultiFPBReader basics "
<< std::endl;
std::string pathName = getenv("RDBASE");
pathName += "/Code/DataStructs/testData/";
{
std::string filename = pathName + "zim.head100.fpb";
FPBReader fps1(filename), fps2(filename);
std::vector<FPBReader *> rdrs;
rdrs.push_back(&fps1);
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());
}
{
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);
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());
}
BOOST_LOG(rdInfoLog) << "Finished" << std::endl;
}
void test2MultiFPBReaderTanimoto() {
BOOST_LOG(rdInfoLog)
<< "-----------------------\n Testing MultiFPBReader Tanimoto "
<< std::endl;
std::string pathName = getenv("RDBASE");
pathName += "/Code/DataStructs/testData/";
{
std::string filename = pathName + "zim.head100.fpb";
FPBReader fps1(filename), fps2(filename);
std::vector<FPBReader *> rdrs;
rdrs.push_back(&fps1);
rdrs.push_back(&fps2);
MultiFPBReader mfps(rdrs);
mfps.init();
TEST_ASSERT(mfps.length() == 2);
{
boost::shared_array<boost::uint8_t> bytes =
mfps.getReader(0)->getBytes(0);
TEST_ASSERT(bytes);
std::vector<MultiFPBReader::ResultTuple> nbrs =
mfps.getTanimotoNeighbors(bytes);
TEST_ASSERT(nbrs.size() == 2);
TEST_ASSERT(feq(nbrs[0].get<0>(), 1.));
TEST_ASSERT(nbrs[0].get<1>() == 0);
TEST_ASSERT(nbrs[0].get<2>() == 0);
TEST_ASSERT(feq(nbrs[1].get<0>(), 1.));
TEST_ASSERT(nbrs[1].get<1>() == 0);
TEST_ASSERT(nbrs[1].get<2>() == 1);
}
{ // with a threshold
boost::shared_array<boost::uint8_t> bytes =
mfps.getReader(0)->getBytes(0);
TEST_ASSERT(bytes);
std::vector<MultiFPBReader::ResultTuple> nbrs =
mfps.getTanimotoNeighbors(bytes, 0.30);
TEST_ASSERT(nbrs.size() == 10);
TEST_ASSERT(feq(nbrs[0].get<0>(), 1.));
TEST_ASSERT(nbrs[0].get<1>() == 0);
TEST_ASSERT(nbrs[0].get<2>() == 0);
TEST_ASSERT(feq(nbrs[1].get<0>(), 1.));
TEST_ASSERT(nbrs[1].get<1>() == 0);
TEST_ASSERT(nbrs[1].get<2>() == 1);
TEST_ASSERT(feq(nbrs[2].get<0>(), 0.3703));
TEST_ASSERT(nbrs[2].get<1>() == 1);
TEST_ASSERT(nbrs[2].get<2>() == 0);
}
{ // with a threshold
boost::shared_array<boost::uint8_t> bytes =
mfps.getReader(0)->getBytes(95);
TEST_ASSERT(bytes);
std::vector<MultiFPBReader::ResultTuple> nbrs =
mfps.getTanimotoNeighbors(bytes, 0.30);
TEST_ASSERT(nbrs.size() == 4);
TEST_ASSERT(feq(nbrs[0].get<0>(), 1.));
TEST_ASSERT(nbrs[0].get<1>() == 95);
TEST_ASSERT(nbrs[0].get<2>() == 0);
TEST_ASSERT(feq(nbrs[1].get<0>(), 1.));
TEST_ASSERT(nbrs[1].get<1>() == 95);
TEST_ASSERT(nbrs[1].get<2>() == 1);
TEST_ASSERT(feq(nbrs[2].get<0>(), 0.4125));
TEST_ASSERT(nbrs[2].get<1>() == 89);
TEST_ASSERT(nbrs[2].get<2>() == 0);
}
}
BOOST_LOG(rdInfoLog) << "Finished" << std::endl;
}
void test3MultiFPBReaderTversky() {
BOOST_LOG(rdInfoLog)
<< "-----------------------\n Testing MultiFPBReader Tversky "
<< std::endl;
std::string pathName = getenv("RDBASE");
pathName += "/Code/DataStructs/testData/";
{
std::string filename = pathName + "zim.head100.fpb";
FPBReader fps1(filename), fps2(filename);
std::vector<FPBReader *> rdrs;
rdrs.push_back(&fps1);
rdrs.push_back(&fps2);
MultiFPBReader mfps(rdrs);
mfps.init();
TEST_ASSERT(mfps.length() == 2);
{
boost::shared_array<boost::uint8_t> bytes =
mfps.getReader(0)->getBytes(0);
TEST_ASSERT(bytes);
std::vector<MultiFPBReader::ResultTuple> nbrs =
mfps.getTverskyNeighbors(bytes, 1., 1.);
TEST_ASSERT(nbrs.size() == 2);
TEST_ASSERT(feq(nbrs[0].get<0>(), 1.));
TEST_ASSERT(nbrs[0].get<1>() == 0);
TEST_ASSERT(nbrs[0].get<2>() == 0);
TEST_ASSERT(feq(nbrs[1].get<0>(), 1.));
TEST_ASSERT(nbrs[1].get<1>() == 0);
TEST_ASSERT(nbrs[1].get<2>() == 1);
}
{ // with a threshold
boost::shared_array<boost::uint8_t> bytes =
mfps.getReader(0)->getBytes(0);
TEST_ASSERT(bytes);
std::vector<MultiFPBReader::ResultTuple> nbrs =
mfps.getTverskyNeighbors(bytes, 1., 1., 0.30);
TEST_ASSERT(nbrs.size() == 10);
TEST_ASSERT(feq(nbrs[0].get<0>(), 1.));
TEST_ASSERT(nbrs[0].get<1>() == 0);
TEST_ASSERT(nbrs[0].get<2>() == 0);
TEST_ASSERT(feq(nbrs[1].get<0>(), 1.));
TEST_ASSERT(nbrs[1].get<1>() == 0);
TEST_ASSERT(nbrs[1].get<2>() == 1);
TEST_ASSERT(feq(nbrs[2].get<0>(), 0.3703));
TEST_ASSERT(nbrs[2].get<1>() == 1);
TEST_ASSERT(nbrs[2].get<2>() == 0);
}
{ // with a threshold, asymmetric
boost::shared_array<boost::uint8_t> bytes =
mfps.getReader(0)->getBytes(0);
TEST_ASSERT(bytes);
std::vector<MultiFPBReader::ResultTuple> nbrs =
mfps.getTverskyNeighbors(bytes, 1., 0.5, 0.30);
TEST_ASSERT(nbrs.size() == 10);
TEST_ASSERT(feq(nbrs[0].get<0>(), 1.));
TEST_ASSERT(nbrs[0].get<1>() == 0);
TEST_ASSERT(nbrs[0].get<2>() == 0);
TEST_ASSERT(feq(nbrs[1].get<0>(), 1.));
TEST_ASSERT(nbrs[1].get<1>() == 0);
TEST_ASSERT(nbrs[1].get<2>() == 1);
TEST_ASSERT(feq(nbrs[2].get<0>(), 0.4255));
TEST_ASSERT(nbrs[2].get<1>() == 1);
TEST_ASSERT(nbrs[2].get<2>() == 0);
}
}
BOOST_LOG(rdInfoLog) << "Finished" << std::endl;
}
void test4MultiFPBReaderContains() {
BOOST_LOG(rdInfoLog)
<< "-----------------------\n Testing MultiFPBReader contains search"
<< std::endl;
std::string pathName = getenv("RDBASE");
pathName += "/Code/DataStructs/testData/";
{
std::string filename = pathName + "zim.head100.fpb";
FPBReader fps1(filename), fps2(filename);
std::vector<FPBReader *> rdrs;
rdrs.push_back(&fps1);
rdrs.push_back(&fps2);
MultiFPBReader mfps(rdrs);
mfps.init();
TEST_ASSERT(mfps.length() == 2);
{
boost::shared_array<boost::uint8_t> bytes =
mfps.getReader(0)->getBytes(0);
TEST_ASSERT(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);
}
{
boost::shared_array<boost::uint8_t> bytes =
mfps.getReader(0)->getBytes(1);
TEST_ASSERT(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);
}
}
BOOST_LOG(rdInfoLog) << "Finished" << std::endl;
}
void test5MultiFPBReaderThreaded() {
BOOST_LOG(rdInfoLog)
<< "-----------------------\n Testing MultiFPBReader Similarity Threaded"
<< std::endl;
std::string pathName = getenv("RDBASE");
pathName += "/Code/DataStructs/testData/";
{
FPBReader fps1(pathName + "zinc_random200.1.patt.fpb");
FPBReader fps2(pathName + "zinc_random200.2.patt.fpb");
FPBReader fps3(pathName + "zinc_random200.3.patt.fpb");
FPBReader fps4(pathName + "zinc_random200.4.patt.fpb");
std::vector<FPBReader *> rdrs;
rdrs.push_back(&fps1);
rdrs.push_back(&fps2);
rdrs.push_back(&fps3);
rdrs.push_back(&fps4);
MultiFPBReader mfps(rdrs);
mfps.init();
TEST_ASSERT(mfps.length() == 4);
std::string fps =
"0000000000404000100000001000040000300040222000002004000240000020000000"
"8200010200000090000024040860070044003214820000220401054008018000226000"
"4800800140000042000080008008020482400000200410800000300430200800400000"
"0000080a0000800400010c800200648818100010880040";
ExplicitBitVect qbv(1024);
UpdateBitVectFromFPSText(qbv, fps);
{
std::vector<MultiFPBReader::ResultTuple> nbrs =
mfps.getTanimotoNeighbors(qbv, 0.6);
TEST_ASSERT(nbrs.size() == 6);
// for (unsigned int i = 0; i < nbrs.size(); ++i) {
// std::cerr << i << ": " << nbrs[i].get<0>() << " " << nbrs[i].get<1>()
// << " " << nbrs[i].get<2>() << " " << std::endl;
// }
TEST_ASSERT(feq(nbrs[0].get<0>(), 0.66412));
TEST_ASSERT(nbrs[0].get<1>() == 0);
TEST_ASSERT(nbrs[0].get<2>() == 3);
TEST_ASSERT(feq(nbrs[1].get<0>(), 0.65289));
TEST_ASSERT(nbrs[1].get<1>() == 1);
TEST_ASSERT(nbrs[1].get<2>() == 2);
TEST_ASSERT(feq(nbrs[2].get<0>(), 0.64341));
TEST_ASSERT(nbrs[2].get<1>() == 2);
TEST_ASSERT(nbrs[2].get<2>() == 1);
TEST_ASSERT(feq(nbrs[3].get<0>(), 0.61940));
TEST_ASSERT(nbrs[3].get<1>() == 1);
TEST_ASSERT(nbrs[3].get<2>() == 0);
TEST_ASSERT(feq(nbrs[4].get<0>(), 0.61905));
TEST_ASSERT(nbrs[4].get<1>() == 0);
TEST_ASSERT(nbrs[4].get<2>() == 0);
TEST_ASSERT(feq(nbrs[5].get<0>(), 0.61344));
TEST_ASSERT(nbrs[5].get<1>() == 0);
TEST_ASSERT(nbrs[5].get<2>() == 1);
}
#ifdef RDK_TEST_MULTITHREADED
{
std::vector<MultiFPBReader::ResultTuple> nbrs =
mfps.getTanimotoNeighbors(qbv, 0.6, 4);
TEST_ASSERT(nbrs.size() == 6);
TEST_ASSERT(feq(nbrs[0].get<0>(), 0.66412));
TEST_ASSERT(nbrs[0].get<1>() == 0);
TEST_ASSERT(nbrs[0].get<2>() == 3);
TEST_ASSERT(feq(nbrs[1].get<0>(), 0.65289));
TEST_ASSERT(nbrs[1].get<1>() == 1);
TEST_ASSERT(nbrs[1].get<2>() == 2);
TEST_ASSERT(feq(nbrs[2].get<0>(), 0.64341));
TEST_ASSERT(nbrs[2].get<1>() == 2);
TEST_ASSERT(nbrs[2].get<2>() == 1);
TEST_ASSERT(feq(nbrs[3].get<0>(), 0.61940));
TEST_ASSERT(nbrs[3].get<1>() == 1);
TEST_ASSERT(nbrs[3].get<2>() == 0);
TEST_ASSERT(feq(nbrs[4].get<0>(), 0.61905));
TEST_ASSERT(nbrs[4].get<1>() == 0);
TEST_ASSERT(nbrs[4].get<2>() == 0);
TEST_ASSERT(feq(nbrs[5].get<0>(), 0.61344));
TEST_ASSERT(nbrs[5].get<1>() == 0);
TEST_ASSERT(nbrs[5].get<2>() == 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(nbrs[0].get<0>(), 0.66412));
TEST_ASSERT(nbrs[0].get<1>() == 0);
TEST_ASSERT(nbrs[0].get<2>() == 3);
TEST_ASSERT(feq(nbrs[1].get<0>(), 0.65289));
TEST_ASSERT(nbrs[1].get<1>() == 1);
TEST_ASSERT(nbrs[1].get<2>() == 2);
TEST_ASSERT(feq(nbrs[2].get<0>(), 0.64341));
TEST_ASSERT(nbrs[2].get<1>() == 2);
TEST_ASSERT(nbrs[2].get<2>() == 1);
TEST_ASSERT(feq(nbrs[3].get<0>(), 0.61940));
TEST_ASSERT(nbrs[3].get<1>() == 1);
TEST_ASSERT(nbrs[3].get<2>() == 0);
TEST_ASSERT(feq(nbrs[4].get<0>(), 0.61905));
TEST_ASSERT(nbrs[4].get<1>() == 0);
TEST_ASSERT(nbrs[4].get<2>() == 0);
TEST_ASSERT(feq(nbrs[5].get<0>(), 0.61344));
TEST_ASSERT(nbrs[5].get<1>() == 0);
TEST_ASSERT(nbrs[5].get<2>() == 1);
}
#endif
}
BOOST_LOG(rdInfoLog) << "Finished" << std::endl;
}
void test6MultiFPBReaderContainsThreaded() {
BOOST_LOG(rdInfoLog)
<< "-----------------------\n Testing MultiFPBReader Contains Threaded"
<< std::endl;
std::string pathName = getenv("RDBASE");
pathName += "/Code/DataStructs/testData/";
{
FPBReader fps1(pathName + "zinc_random200.1.patt.fpb");
FPBReader fps2(pathName + "zinc_random200.2.patt.fpb");
FPBReader fps3(pathName + "zinc_random200.3.patt.fpb");
FPBReader fps4(pathName + "zinc_random200.4.patt.fpb");
std::vector<FPBReader *> rdrs;
rdrs.push_back(&fps1);
rdrs.push_back(&fps2);
rdrs.push_back(&fps3);
rdrs.push_back(&fps4);
MultiFPBReader mfps(rdrs);
mfps.init();
TEST_ASSERT(mfps.length() == 4);
std::string fps =
"40081010824820021000500010110410003000402b20285000a4040240010030050000"
"080001420040009000003d04086007080c03b31d920004220400074008098010206080"
"00488001080000c64002a00080000200024c2000602410049200340820200002400010"
"02200106090401056801080182006088101000088a0048";
ExplicitBitVect qbv(1024);
UpdateBitVectFromFPSText(qbv, fps);
{
std::vector<std::pair<unsigned int, unsigned int> > nbrs =
mfps.getContainingNeighbors(qbv);
TEST_ASSERT(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);
}
#ifdef RDK_TEST_MULTITHREADED
{
std::vector<std::pair<unsigned int, unsigned int> > nbrs =
mfps.getContainingNeighbors(qbv, 4);
TEST_ASSERT(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);
}
{ // 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);
// 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);
}
#endif
}
{ // test with initOnSearch set
FPBReader fps1(pathName + "zinc_random200.1.patt.fpb");
FPBReader fps2(pathName + "zinc_random200.2.patt.fpb");
FPBReader fps3(pathName + "zinc_random200.3.patt.fpb");
FPBReader fps4(pathName + "zinc_random200.4.patt.fpb");
std::vector<FPBReader *> rdrs;
rdrs.push_back(&fps1);
rdrs.push_back(&fps2);
rdrs.push_back(&fps3);
rdrs.push_back(&fps4);
MultiFPBReader mfps(rdrs, false, true);
std::string fps =
"40081010824820021000500010110410003000402b20285000a4040240010030050000"
"080001420040009000003d04086007080c03b31d920004220400074008098010206080"
"00488001080000c64002a00080000200024c2000602410049200340820200002400010"
"02200106090401056801080182006088101000088a0048";
ExplicitBitVect qbv(1024);
UpdateBitVectFromFPSText(qbv, fps);
#ifndef RDK_TEST_MULTITHREADED
{
std::vector<std::pair<unsigned int, unsigned int> > nbrs =
mfps.getContainingNeighbors(qbv);
TEST_ASSERT(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);
}
#else
{
std::vector<std::pair<unsigned int, unsigned int> > nbrs =
mfps.getContainingNeighbors(qbv, 4);
TEST_ASSERT(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);
}
#endif
}
BOOST_LOG(rdInfoLog) << "Finished" << std::endl;
}
void test7MultiFPBReaderEdges() {
BOOST_LOG(rdInfoLog)
<< "-----------------------\n Testing MultiFPBReader edge cases "
<< std::endl;
std::string pathName = getenv("RDBASE");
pathName += "/Code/DataStructs/testData/";
{
MultiFPBReader mfps;
mfps.init();
std::string fps =
"40081010824820021000500010110410003000402b20285000a4040240010030050000"
"080001420040009000003d04086007080c03b31d920004220400074008098010206080"
"00488001080000c64002a00080000200024c2000602410049200340820200002400010"
"02200106090401056801080182006088101000088a0048";
ExplicitBitVect qbv(1024);
UpdateBitVectFromFPSText(qbv, fps);
{
std::vector<std::pair<unsigned int, unsigned int> > nbrs =
mfps.getContainingNeighbors(qbv);
TEST_ASSERT(nbrs.size() == 0);
}
{
std::vector<MultiFPBReader::ResultTuple> nbrs =
mfps.getTanimotoNeighbors(qbv, 0.01);
TEST_ASSERT(nbrs.size() == 0);
}
}
BOOST_LOG(rdInfoLog) << "Finished" << std::endl;
}
int main() {
RDLog::InitLogs();
test1MultiFPBReaderBasics();
test2MultiFPBReaderTanimoto();
test3MultiFPBReaderTversky();
test4MultiFPBReaderContains();
test5MultiFPBReaderThreaded();
test6MultiFPBReaderContainsThreaded();
test7MultiFPBReaderEdges();
return 0;
}
Reference in New Issue View Git Blame Copy Permalink