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//
// Copyright (C) 2004-2018 Greg Landrum and Rational Discovery LLC
//
// @@ 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 <iostream>
#include <RDGeneral/Invariant.h>
#include <RDGeneral/RDLog.h>
#include <RDGeneral/utils.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/SmilesParse/SmilesWrite.h>
#include <GraphMol/FileParsers/FileParsers.h>
#include <GraphMol/FileParsers/MolSupplier.h>
#include <GraphMol/ForceFieldHelpers/FFConvenience.h>
#include <GraphMol/ForceFieldHelpers/MMFF/AtomTyper.h>
#include <GraphMol/ForceFieldHelpers/MMFF/Builder.h>
#include <GraphMol/ForceFieldHelpers/MMFF/MMFF.h>
#include <ForceField/ForceField.h>
#include <ForceField/MMFF/Params.h>
#include <GraphMol/DistGeomHelpers/Embedder.h>
#include <GraphMol/Substruct/SubstructMatch.h>
#include <boost/math/special_functions/round.hpp>
using namespace RDKit;
#ifdef RDK_TEST_MULTITHREADED
namespace {
void runblock_mmff(const std::vector<ROMol *> &mols) {
for (auto mol : mols) {
ForceFields::ForceField *field = MMFF::constructForceField(*mol);
TEST_ASSERT(field);
field->initialize();
field->minimize(1);
delete field;
}
}
} // namespace
#include <thread>
#include <future>
void testMMFFMultiThread() {
BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
BOOST_LOG(rdErrorLog) << " Test MMFF multithreading" << std::endl;
std::string pathName = getenv("RDBASE");
pathName += "/Code/GraphMol/ForceFieldHelpers/MMFF/test_data";
SDMolSupplier suppl(pathName + "/bulk.sdf");
unsigned int count = 24;
std::vector<std::vector<ROMol *>> mols;
for (unsigned int i = 0; i < count; ++i) {
mols.emplace_back();
}
while (!suppl.atEnd() && mols.size() < 100) {
ROMol *mol = nullptr;
try {
mol = suppl.next();
for (unsigned int i = 0; i < count; ++i) {
if (i == 0) {
mols[i].push_back(mol);
} else {
mols[i].push_back(new ROMol(*mol));
}
}
} catch (...) {
continue;
}
}
std::vector<std::future<void>> tg;
std::cerr << "processing" << std::endl;
for (unsigned int i = 0; i < count; ++i) {
std::cerr << " launch :" << i << std::endl;
std::cerr.flush();
tg.emplace_back(std::async(std::launch::async, runblock_mmff, mols[i]));
}
for (auto &fut : tg) {
fut.get();
}
std::cerr << "done" << std::endl;
for (unsigned int i = 0; i < count; ++i) {
for (auto *mol : mols[i]) {
delete mol;
}
}
BOOST_LOG(rdErrorLog) << " done" << std::endl;
}
#endif
//-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*
//
//-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*
int main() {
RDLog::InitLogs();
// we get a ton of warnings here about missing Hs... disable them
boost::logging::disable_logs("rdApp.warning");
#ifdef RDK_TEST_MULTITHREADED
testMMFFMultiThread();
#endif
}
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