Files
rdkit/Code/Demos/RDKit/MPI/rdkexample1.cpp
2021-10-20 04:25:27 +02:00

82 lines
2.1 KiB
C++

// $Id$
//
// Copyright (C) 2009 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 <RDGeneral/Invariant.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/SmilesParse/SmilesWrite.h>
#include <RDGeneral/RDLog.h>
#include <vector>
#include <algorithm>
#include <boost/mpi.hpp>
#include <boost/serialization/string.hpp>
#include <boost/serialization/vector.hpp>
#include <iostream>
#include <cstdlib>
#include <string>
namespace mpi = boost::mpi;
int main(int argc, char *argv[]) {
mpi::environment env(argc, argv);
mpi::communicator world;
// construct the data:
std::vector<std::string> data;
if (world.rank() == 0) {
for (unsigned int i = 0; i < 100; ++i) {
std::string txt(i + 1, 'C');
data.push_back(txt);
}
}
// broadcast it:
broadcast(world, data, 0);
// process it:
std::vector<unsigned int> res;
std::vector<std::vector<unsigned int>> allRes;
// start by finding our chunk:
unsigned int nProcs = world.size();
unsigned int chunkSize = data.size() / nProcs;
unsigned int extraBits = data.size() % nProcs;
// handle extra bits on the root node:
if (world.rank() == 0) {
for (unsigned int i = 0; i < extraBits; ++i) {
const std::string &elem = data[i];
res.push_back(elem.length());
}
}
unsigned int pos = extraBits + world.rank() * chunkSize;
for (unsigned int i = 0; i < chunkSize; ++i) {
const std::string &elem = data[pos++];
res.push_back(elem.length());
}
if (world.rank() == 0) {
gather(world, res, allRes, 0);
} else {
gather(world, res, 0);
}
// reporting:
if (world.rank() == 0) {
for (unsigned int i = 0; i < static_cast<unsigned int>(world.size()); ++i) {
std::cout << "results from process " << i << ": ";
std::copy(allRes[i].begin(), allRes[i].end(),
std::ostream_iterator<int, char>(std::cout, " "));
std::cout << std::endl;
}
}
return 0;
}