/* * Project: MoleCuilder * Description: creates and alters molecular systems * Copyright (C) 2014 Frederik Heber. All rights reserved. * * * This file is part of MoleCuilder. * * MoleCuilder is free software: you can redistribute it and/or modify * it under the terms of the GNU General Public License as published by * the Free Software Foundation, either version 2 of the License, or * (at your option) any later version. * * MoleCuilder is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with MoleCuilder. If not, see . */ /* * MPQCCommandFragmentController.cpp * * Created on: Apr 14, 2014 * Author: heber */ // include config.h #ifdef HAVE_CONFIG_H #include #endif #include // boost asio needs specific operator new //#include #include "CodePatterns/MemDebug.hpp" #include "MPQCCommandFragmentController.hpp" #include #include #include #include "CodePatterns/Assert.hpp" #include "CodePatterns/Log.hpp" #include "Box.hpp" #include "Helpers/defs.hpp" #include "Fragmentation/Automation/FragmentJobQueue.hpp" #include "Jobs/MPQCCommandJob.hpp" #include "LinearAlgebra/RealSpaceMatrix.hpp" #include "World.hpp" // static entities unsigned int MPQCCommandFragmentController::nextid = 0; bool MPQCCommandFragmentController::addJobsFromQueue( const MPQCData::DoLongrange_t _DoLongrange, const MPQCData::DoValenceOnly_t _DoValenceOnly ) { // give them all valid ids std::vector newjobs = FragmentJobQueue::getInstance().getJobs(); for (std::vector::iterator jobiter = newjobs.begin(); jobiter != newjobs.end(); ++jobiter) { MPQCCommandJob *job = boost::polymorphic_downcast(jobiter->get()); // job->DoLongrange = _DoLongrange; // job->DoValenceOnly = _DoValenceOnly; #ifndef HAVE_JOBMARKET job->setId(getAvailableId()); #endif /* cause we don't inherit from FragmentController */ // add the jobs queue.push_back(job); } return queue.size(); } void MPQCCommandFragmentController::run() { // take jobs from queue and add them std::vector resultvector; while(!queue.empty()) { // pop job from list MPQCCommandJob *job = queue.front(); queue.pop_front(); // run job and set exitflag if failed (>0) FragmentResult::ptr result = job->Work(); if (result->exitflag) { ELOG(2, "Job #" << job->getId() << " has failed execution."); } exitflag = result->exitflag == 0 ? exitflag : ( result->exitflag > exitflag ? result->exitflag : exitflag ); // store result resultvector.push_back(result); } // convert all results to MPQCData std::vector fragmentData; results.ConvertFragmentResultTo(resultvector, fragmentData); // insert into final map results.insertResults(resultvector, fragmentData); }