/* * Project: MoleCuilder * Description: creates and alters molecular systems * Copyright (C) 2012 University of Bonn. All rights reserved. * Copyright (C) 2013 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 . */ /* * MPQCFragmentController.cpp * * Created on: Aug 27, 2012 * Author: heber */ // include config.h #ifdef HAVE_CONFIG_H #include #endif // boost asio needs specific operator new #include //#include "CodePatterns/MemDebug.hpp" #include "MPQCFragmentController.hpp" #include #include #include "Box.hpp" #include "Helpers/defs.hpp" #include "Fragmentation/Automation/FragmentJobQueue.hpp" #include "Jobs/MPQCJob.hpp" #include "LinearAlgebra/RealSpaceMatrix.hpp" #include "World.hpp" bool MPQCFragmentController::addJobsFromQueue( const MPQCData::DoLongrange_t _DoLongrange, const MPQCData::DoValenceOnly_t _DoValenceOnly ) { bool status = true; // give them all valid ids std::vector newjobs = FragmentJobQueue::getInstance().getJobs(); for (std::vector::iterator jobiter = newjobs.begin(); jobiter != newjobs.end(); ++jobiter) { MPQCJob *job = boost::polymorphic_downcast(jobiter->get()); job->DoLongrange = _DoLongrange; job->DoValenceOnly = _DoValenceOnly; JobId_t id = getAvailableId(); if (id == (JobId_t)JobId::IllegalJob) { status = false; break; } changeJobId((*jobiter), id); } // add the jobs if (status) addJobs(newjobs); status &= (newjobs.size() != 0); return status; } void MPQCFragmentController::run() { // take jobs from queue and add them sendJobs(host, port); RunService("Adding MPQCJobs"); }