| 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 | * Please see the COPYING file or "Copyright notice" in builder.cpp for details.
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| 7 | *
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| 8 | *
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| 9 | * This file is part of MoleCuilder.
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| 10 | *
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| 11 | * MoleCuilder is free software: you can redistribute it and/or modify
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| 12 | * it under the terms of the GNU General Public License as published by
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| 13 | * the Free Software Foundation, either version 2 of the License, or
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| 14 | * (at your option) any later version.
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| 15 | *
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| 16 | * MoleCuilder is distributed in the hope that it will be useful,
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| 17 | * but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 18 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 19 | * GNU General Public License for more details.
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| 20 | *
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| 21 | * You should have received a copy of the GNU General Public License
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| 22 | * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
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| 23 | */
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| 24 |
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| 25 | /*
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| 26 | * FragmentMock.cpp
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| 27 | *
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| 28 | * Created on: Dec 20, 2012
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| 29 | * Author: heber
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| 30 | */
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| 31 |
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| 32 |
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| 33 | // include config.h
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| 34 | #ifdef HAVE_CONFIG_H
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| 35 | #include <config.h>
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| 36 | #endif
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| 37 |
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| 38 | // include headers that implement a archive in simple text format
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| 39 | // otherwise BOOST_CLASS_EXPORT_IMPLEMENT has no effect
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| 40 | #include <boost/archive/text_oarchive.hpp>
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| 41 | #include <boost/archive/text_iarchive.hpp>
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| 42 |
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| 43 | #include "CodePatterns/MemDebug.hpp"
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| 44 |
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| 45 | #include "Fragmentation/Summation/SetValues/Fragment.hpp"
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| 46 |
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| 47 | #include <iostream>
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| 48 | #include <vector>
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| 49 |
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| 50 | /** Default constructor of class Fragment.
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| 51 | *
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| 52 | */
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| 53 | Fragment::Fragment() {}
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| 54 |
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| 55 | /** Constructor of class Fragment.
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| 56 | *
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| 57 | * @param _positions given positions
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| 58 | * @param _atomicnumbers given atomic numbers
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| 59 | * @param _charges given charges
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| 60 | */
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| 61 | Fragment::Fragment(
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| 62 | const positions_t &_positions,
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| 63 | const atomicnumbers_t &_atomicnumbers,
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| 64 | const charges_t &_charges)
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| 65 | {}
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| 66 |
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| 67 | /** Adding another fragment onto this one.
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| 68 | *
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| 69 | * \note The operation is area-conserving, i.e. the new area is the sum of
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| 70 | * both areas.
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| 71 | *
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| 72 | * @param other other fragment
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| 73 | * @return ref to this instance
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| 74 | */
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| 75 | Fragment& Fragment::operator+=(const Fragment &other)
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| 76 | { return *this; }
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| 77 |
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| 78 | /** Assignment operator.
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| 79 | *
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| 80 | * @param other other fragment to make ourselves equal to
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| 81 | * @return ref to this instance
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| 82 | */
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| 83 | Fragment& Fragment::operator=(const Fragment &other)
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| 84 | { return *this; }
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| 85 |
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| 86 | /** Subtracting another fragment from this one.
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| 87 | *
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| 88 | * @param other other fragment
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| 89 | * @return ref to this instance
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| 90 | */
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| 91 | Fragment& Fragment::operator-=(const Fragment &other)
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| 92 | { return *this; }
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| 93 |
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| 94 | /** Getter for all stored positions.
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| 95 | *
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| 96 | * @return vector of positions
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| 97 | */
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| 98 | Fragment::positions_t Fragment::getPositions() const
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| 99 | { return positions_t(); }
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| 100 |
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| 101 | /** Getter for all stored atomic numbers.
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| 102 | *
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| 103 | * @return vector of atomic numbers
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| 104 | */
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| 105 | Fragment::atomicnumbers_t Fragment::getAtomicNumbers() const
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| 106 | { return atomicnumbers_t(); }
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| 107 |
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| 108 | /** Getter for all stored charges.
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| 109 | *
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| 110 | * @return vector of charges
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| 111 | */
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| 112 | Fragment::charges_t Fragment::getCharges() const
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| 113 | { return charges_t(); }
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| 114 |
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| 115 | /** Equality operator.
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| 116 | *
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| 117 | * @param other other instance to check against
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| 118 | * @return true - both are equal, false - some nucleus_t differ
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| 119 | */
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| 120 | bool Fragment::operator==(const Fragment& other) const
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| 121 | { return true; }
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| 122 |
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| 123 | /** Creates type nucleus_t from given \a position and \a charge.
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| 124 | *
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| 125 | * @param position position of nucleus to create
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| 126 | * @param charge charge of nucleus to create
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| 127 | * @return nucleus with given \a position and \a charge
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| 128 | */
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| 129 | // static nucleus_t Fragment::createNucleus(const position_t &position, const double charge);
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| 130 |
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| 131 | /** Helper function to check whether two positions are equal.
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| 132 | *
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| 133 | * @param a first position
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| 134 | * @param b second position
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| 135 | * @return a equals b within numerical precision
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| 136 | */
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| 137 | // static bool Fragment::isPositionEqual(const position_t &a, const position_t &b);
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| 138 |
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| 139 | //
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| 140 | //// we need to explicitly instantiate the serialization functions
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| 141 | //BOOST_CLASS_EXPORT_IMPLEMENT(Fragment)
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| 142 |
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| 143 | /** Equality operator for two nuclei.
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| 144 | *
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| 145 | * @param a first nuclei
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| 146 | * @param b second nuclei
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| 147 | * @return true - both have same position and charge, false - either charge or position is different
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| 148 | */
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| 149 | bool operator==(const Fragment::nucleus_t &a, const Fragment::nucleus_t &b)
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| 150 | { return true; }
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| 151 |
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| 152 | std::ostream & operator<<(std::ostream &ost, const Fragment::nucleus_t &n)
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| 153 | { return ost; }
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| 154 |
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| 155 | std::ostream & operator<<(std::ostream &ost, const Fragment &f)
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| 156 | { return ost; }
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