| 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 | * MPQCJob.cpp
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| 26 | *
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| 27 | * Created on: Jul 10, 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 | // include headers that implement a archive in simple text format
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| 38 | // otherwise BOOST_CLASS_EXPORT_IMPLEMENT has no effect
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| 39 | #include <boost/archive/text_oarchive.hpp>
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| 40 | #include <boost/archive/text_iarchive.hpp>
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| 41 |
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| 42 | //#include "CodePatterns/MemDebug.hpp"
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| 43 |
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| 44 | #include "MPQCJob.hpp"
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| 45 |
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| 46 | #include <limits>
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| 47 |
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| 48 | #include "CodePatterns/Assert.hpp"
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| 49 | #include "CodePatterns/Log.hpp"
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| 50 |
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| 51 |
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| 52 | MPQCJob::MPQCJob(
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| 53 | const JobId_t _JobId,
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| 54 | const std::string &_inputfile,
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| 55 | const double _begin[NDIM],
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| 56 | const double _end[NDIM],
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| 57 | const int _level,
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| 58 | const int _verbose) :
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| 59 | FragmentJob(_JobId),
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| 60 | DoLongrange(MPQCData::DontSampleDensity),
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| 61 | DoValenceOnly(MPQCData::DoSampleValenceOnly),
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| 62 | inputfile(_inputfile),
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| 63 | grid(_begin, _end, _level),
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| 64 | verbose(_verbose)
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| 65 | {
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| 66 | #ifndef NDEBUG
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| 67 | const double length[NDIM] = {
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| 68 | _end[0] - _begin[0],
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| 69 | _end[1] - _begin[1],
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| 70 | _end[2] - _begin[2]
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| 71 | };
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| 72 | ASSERT( (fabs(length[0] - length[1]) < std::numeric_limits<double>::epsilon()*1e4)
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| 73 | && (fabs(length[0] - length[2]) < std::numeric_limits<double>::epsilon()*1e4) ,
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| 74 | "MPQCJob::MPQCJob() - box needs to be cubic.");
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| 75 | #endif
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| 76 | }
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| 77 |
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| 78 | MPQCJob::MPQCJob() :
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| 79 | FragmentJob(JobId::IllegalJob),
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| 80 | DoLongrange(MPQCData::DontSampleDensity),
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| 81 | DoValenceOnly(MPQCData::DoSampleValenceOnly)
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| 82 | {}
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| 83 |
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| 84 | MPQCJob::~MPQCJob()
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| 85 | {}
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| 86 |
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| 87 | // we need to explicitly instantiate the serialization functions as
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| 88 | // its is only serialized through its base class FragmentJob
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| 89 | BOOST_CLASS_EXPORT_IMPLEMENT(MPQCJob)
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