| 1 | /*
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| 2 | * Project: MoleCuilder
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| 3 | * Description: creates and alters molecular systems
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| 4 | * Copyright (C) 2012 University of Bonn. All rights reserved.
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| 5 | * Copyright (C) 2013 Frederik Heber. All rights reserved.
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| 6 | *
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| 7 | *
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| 8 | * This file is part of MoleCuilder.
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| 9 | *
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| 10 | * MoleCuilder is free software: you can redistribute it and/or modify
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| 11 | * it under the terms of the GNU General Public License as published by
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| 12 | * the Free Software Foundation, either version 2 of the License, or
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| 13 | * (at your option) any later version.
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| 14 | *
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| 15 | * MoleCuilder is distributed in the hope that it will be useful,
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| 16 | * but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 17 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 18 | * GNU General Public License for more details.
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| 19 | *
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| 20 | * You should have received a copy of the GNU General Public License
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| 21 | * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
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| 22 | */
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| 23 |
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| 24 | /*
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| 25 | * MPQCFragmentController.cpp
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| 26 | *
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| 27 | * Created on: Aug 27, 2012
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| 28 | * Author: heber
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| 29 | */
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| 30 |
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| 31 |
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| 32 | // include config.h
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| 33 | #ifdef HAVE_CONFIG_H
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| 34 | #include <config.h>
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| 35 | #endif
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| 36 |
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| 37 | // boost asio needs specific operator new
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| 38 | #include <boost/asio.hpp>
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| 39 |
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| 40 | //#include "CodePatterns/MemDebug.hpp"
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| 41 |
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| 42 | #include "MPQCFragmentController.hpp"
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| 43 |
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| 44 | #include <boost/cast.hpp>
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| 45 | #include <boost/filesystem/operations.hpp>
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| 46 |
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| 47 | #include "Box.hpp"
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| 48 | #include "Helpers/defs.hpp"
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| 49 | #include "Fragmentation/Automation/FragmentJobQueue.hpp"
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| 50 | #include "Jobs/MPQCJob.hpp"
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| 51 | #include "LinearAlgebra/RealSpaceMatrix.hpp"
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| 52 | #include "World.hpp"
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| 53 |
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| 54 | bool MPQCFragmentController::addJobsFromQueue(
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| 55 | const MPQCData::DoLongrange_t _DoLongrange,
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| 56 | const MPQCData::DoValenceOnly_t _DoValenceOnly,
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| 57 | const int _verbose
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| 58 | )
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| 59 | {
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| 60 | bool status = true;
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| 61 | // give them all valid ids
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| 62 | std::vector<FragmentJob::ptr> newjobs = FragmentJobQueue::getInstance().getJobs();
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| 63 | for (std::vector<FragmentJob::ptr>::iterator jobiter = newjobs.begin();
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| 64 | jobiter != newjobs.end();
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| 65 | ++jobiter) {
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| 66 | MPQCJob *job = boost::polymorphic_downcast<MPQCJob *>(jobiter->get());
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| 67 | job->DoLongrange = _DoLongrange;
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| 68 | job->DoValenceOnly = _DoValenceOnly;
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| 69 | job->verbose = _verbose;
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| 70 | JobId_t id = getAvailableId();
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| 71 | if (id == (JobId_t)JobId::IllegalJob) {
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| 72 | status = false;
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| 73 | break;
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| 74 | }
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| 75 | changeJobId((*jobiter), id);
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| 76 | }
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| 77 | // add the jobs
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| 78 | if (status)
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| 79 | addJobs(newjobs);
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| 80 | status &= (newjobs.size() != 0);
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| 81 |
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| 82 | return status;
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| 83 | }
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| 84 |
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| 85 | void MPQCFragmentController::run()
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| 86 | {
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| 87 | // take jobs from queue and add them
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| 88 | sendJobs(host, port);
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| 89 | RunService("Adding MPQCJobs");
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| 90 | }
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