| [312c0d] | 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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| [5aaa43] | 5 |  * Copyright (C)  2013 Frederik Heber. All rights reserved.
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| [312c0d] | 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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| [9eb71b3] | 43 | //#include "CodePatterns/MemDebug.hpp"
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| [312c0d] | 44 | 
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| [fbf143] | 45 | #include "Fragmentation/Summation/SetValues/Fragment.hpp"
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| [312c0d] | 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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| [6829d2] | 58 |  * @param _atomicnumbers given atomic numbers
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| [312c0d] | 59 |  * @param _charges given charges
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 | 60 |  */
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| [6829d2] | 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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| [312c0d] | 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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| [6829d2] | 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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| [312c0d] | 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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| [a2a2f7] | 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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| [312c0d] | 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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