mirror of
https://github.com/rdkit/rdkit.git
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3a27ca2910
* backup * backup * backup * new testing file * reorder things in the SMILES and SMARTS parser parameters to allow easier struct initialization * add v2 of SmilesMolSupplier v1 is not yet there * add TDTMolSupplier add some very basic tests for v1 suppliers * more progress * all tests passing I think all the suppliers are now moved over * check for maeparser before building the tests * get SWIG builds working * changes in response to review
113 lines
3.1 KiB
C++
113 lines
3.1 KiB
C++
#ifdef RDK_BUILD_THREADSAFE_SSS
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//
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// Copyright (C) 2020 Shrey Aryan
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include "MultithreadedMolSupplier.h"
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namespace RDKit {
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namespace v2 {
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namespace FileParsers {
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MultithreadedMolSupplier::~MultithreadedMolSupplier() {
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endThreads();
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// destroy all objects in the input queue
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d_inputQueue->clear();
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// delete the pointer to the input queue
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delete d_inputQueue;
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std::tuple<RWMol*, std::string, unsigned int> r;
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while (d_outputQueue->pop(r)) {
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RWMol* m = std::get<0>(r);
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delete m;
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}
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// destroy all objects in the output queue
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d_outputQueue->clear();
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// delete the pointer to the output queue
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delete d_outputQueue;
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}
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void MultithreadedMolSupplier::reader() {
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std::string record;
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unsigned int lineNum, index;
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while (extractNextRecord(record, lineNum, index)) {
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auto r = std::tuple<std::string, unsigned int, unsigned int>{
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record, lineNum, index};
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d_inputQueue->push(r);
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}
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d_inputQueue->setDone();
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}
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void MultithreadedMolSupplier::writer() {
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std::tuple<std::string, unsigned int, unsigned int> r;
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while (d_inputQueue->pop(r)) {
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try {
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auto mol = processMoleculeRecord(std::get<0>(r), std::get<1>(r));
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auto temp = std::tuple<RWMol*, std::string, unsigned int>{
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mol, std::get<0>(r), std::get<2>(r)};
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d_outputQueue->push(temp);
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} catch (...) {
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// fill the queue wih a null value
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auto nullValue = std::tuple<RWMol*, std::string, unsigned int>{
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nullptr, std::get<0>(r), std::get<2>(r)};
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d_outputQueue->push(nullValue);
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}
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}
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if (d_threadCounter != d_params.numWriterThreads) {
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++d_threadCounter;
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} else {
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d_outputQueue->setDone();
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}
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}
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std::unique_ptr<RWMol> MultithreadedMolSupplier::next() {
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std::tuple<RWMol*, std::string, unsigned int> r;
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if (d_outputQueue->pop(r)) {
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d_lastItemText = std::get<1>(r);
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d_lastRecordId = std::get<2>(r);
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std::unique_ptr<RWMol> res{std::get<0>(r)};
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return res;
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}
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return nullptr;
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}
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void MultithreadedMolSupplier::endThreads() {
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d_readerThread.join();
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for (auto& thread : d_writerThreads) {
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thread.join();
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}
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}
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void MultithreadedMolSupplier::startThreads() {
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// run the reader function in a seperate thread
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d_readerThread = std::thread(&MultithreadedMolSupplier::reader, this);
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// run the writer function in seperate threads
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for (unsigned int i = 0; i < d_params.numWriterThreads; i++) {
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d_writerThreads.emplace_back(
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std::thread(&MultithreadedMolSupplier::writer, this));
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}
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}
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bool MultithreadedMolSupplier::atEnd() {
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return (d_outputQueue->isEmpty() && d_outputQueue->getDone());
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}
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unsigned int MultithreadedMolSupplier::getLastRecordId() const {
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return d_lastRecordId;
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}
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std::string MultithreadedMolSupplier::getLastItemText() const {
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return d_lastItemText;
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}
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void MultithreadedMolSupplier::reset() {
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UNDER_CONSTRUCTION("reset() not supported for MultithreadedMolSupplier();");
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}
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} // namespace FileParsers
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} // namespace v2
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} // namespace RDKit
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#endif |