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//
// Copyright (C) 2020 Brian P. Kelley
//
// @@ 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 "SubstructLibrary.h"
#include "PatternFactory.h"
#include <RDGeneral/RDThreads.h>
#ifdef RDK_BUILD_THREADSAFE_SSS
#include <thread>
#include <future>
#endif
namespace RDKit {
namespace {
void fillPatterns(const SubstructLibrary &slib, const FPHolderBase &fph,
std::vector<ExplicitBitVect *> &fps, unsigned int start,
unsigned int end, unsigned int numThreads) {
for (unsigned int idx = start; idx < end; idx += numThreads) {
auto mol = slib.getMol(idx);
if (mol.get()) {
fps[idx] = fph.makeFingerprint(*mol.get());
} else {
// Make an empty FP
fps[idx] = fph.makeFingerprint(ROMol());
}
}
}
} // namespace
namespace {
void internalAddPatterns(SubstructLibrary &sslib, int numThreads,
boost::shared_ptr<FPHolderBase> *patterns) {
PRECONDITION(sslib.getFpHolder().get() == nullptr,
"Substruct library already has fingerprints");
numThreads = (int)getNumThreadsToUse(numThreads);
boost::shared_ptr<FPHolderBase> ptr;
if (patterns) {
ptr = *patterns;
} else {
ptr = boost::shared_ptr<FPHolderBase>(new PatternHolder);
}
std::vector<ExplicitBitVect *> &fps = ptr->getFingerprints();
unsigned int endIdx = sslib.getMolecules().size();
fps.resize(endIdx);
#ifdef RDK_BUILD_THREADSAFE_SSS
unsigned int startIdx = 0;
std::vector<std::future<void>> thread_group;
for (int thread_group_idx = 0; thread_group_idx < numThreads;
++thread_group_idx) {
// need to use std::ref otherwise things are passed by value
thread_group.emplace_back(std::async(
std::launch::async, fillPatterns, std::ref(sslib), std::ref(*ptr),
std::ref(fps), startIdx + thread_group_idx, endIdx, numThreads));
}
for (auto &fut : thread_group) {
fut.get();
}
#else
fillPatterns(sslib, *ptr, fps, 0, sslib.size(), 1);
#endif
if (ptr->size() != sslib.size()) {
throw ValueErrorException(
"Number of fingerprints generated not equal to current number of "
"molecules");
}
sslib.getFpHolder() = ptr;
sslib.resetHolders();
}
} // namespace
void addPatterns(SubstructLibrary &sslib, int numThreads) {
internalAddPatterns(sslib, numThreads, nullptr);
}
void addPatterns(SubstructLibrary &sslib,
boost::shared_ptr<FPHolderBase> patterns, int numThreads) {
PRECONDITION(patterns.get() != nullptr, "Null PatternHolder");
internalAddPatterns(sslib, numThreads, &patterns);
}
} // namespace RDKit
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