| [bcf653] | 1 | /* | 
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|  | 2 | * Project: MoleCuilder | 
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|  | 3 | * Description: creates and alters molecular systems | 
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| [0aa122] | 4 | * Copyright (C)  2010-2012 University of Bonn. All rights reserved. | 
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| [94d5ac6] | 5 | * | 
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|  | 6 | * | 
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|  | 7 | *   This file is part of MoleCuilder. | 
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|  | 8 | * | 
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|  | 9 | *    MoleCuilder is free software: you can redistribute it and/or modify | 
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|  | 10 | *    it under the terms of the GNU General Public License as published by | 
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|  | 11 | *    the Free Software Foundation, either version 2 of the License, or | 
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|  | 12 | *    (at your option) any later version. | 
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|  | 13 | * | 
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|  | 14 | *    MoleCuilder is distributed in the hope that it will be useful, | 
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|  | 15 | *    but WITHOUT ANY WARRANTY; without even the implied warranty of | 
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|  | 16 | *    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the | 
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|  | 17 | *    GNU General Public License for more details. | 
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|  | 18 | * | 
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|  | 19 | *    You should have received a copy of the GNU General Public License | 
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|  | 20 | *    along with MoleCuilder.  If not, see <http://www.gnu.org/licenses/>. | 
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| [bcf653] | 21 | */ | 
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|  | 22 |  | 
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| [1c51c8] | 23 | /* | 
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|  | 24 | * MoleculeDescriptor.cpp | 
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|  | 25 | * | 
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|  | 26 | *  Created on: Feb 5, 2010 | 
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|  | 27 | *      Author: crueger | 
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|  | 28 | */ | 
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|  | 29 |  | 
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| [bf3817] | 30 | // include config.h | 
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|  | 31 | #ifdef HAVE_CONFIG_H | 
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|  | 32 | #include <config.h> | 
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|  | 33 | #endif | 
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|  | 34 |  | 
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| [ad011c] | 35 | #include "CodePatterns/MemDebug.hpp" | 
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| [112b09] | 36 |  | 
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| [1c51c8] | 37 | #include "Descriptors/MoleculeDescriptor.hpp" | 
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|  | 38 | #include "Descriptors/MoleculeDescriptor_impl.hpp" | 
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|  | 39 |  | 
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|  | 40 | #include "World.hpp" | 
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| [02ce36] | 41 | #include "CodePatterns/Observer/ObservedContainer_impl.hpp" | 
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| [1c51c8] | 42 |  | 
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|  | 43 | #include "molecule.hpp" | 
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|  | 44 |  | 
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|  | 45 | #include <boost/bind.hpp> | 
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|  | 46 | #include <iostream> | 
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|  | 47 |  | 
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|  | 48 | using namespace std; | 
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|  | 49 |  | 
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| [51be2a] | 50 | typedef World::MoleculeSet::internal_iterator molecules_iter_t; | 
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| [1c51c8] | 51 |  | 
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|  | 52 | /************************ Forwarding object **************************************/ | 
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|  | 53 |  | 
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|  | 54 |  | 
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|  | 55 | MoleculeDescriptor::MoleculeDescriptor(impl_ptr _impl) : | 
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|  | 56 | impl(_impl) | 
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|  | 57 | {} | 
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|  | 58 |  | 
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|  | 59 | MoleculeDescriptor::MoleculeDescriptor(const MoleculeDescriptor& src) : | 
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|  | 60 | impl(src.get_impl()) | 
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|  | 61 | {} | 
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|  | 62 |  | 
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|  | 63 | MoleculeDescriptor::~MoleculeDescriptor() | 
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|  | 64 | {} | 
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|  | 65 |  | 
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|  | 66 | MoleculeDescriptor& MoleculeDescriptor::operator=(MoleculeDescriptor &src){ | 
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|  | 67 | if(&src!=this) { | 
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|  | 68 | impl=src.get_impl(); | 
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|  | 69 | } | 
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|  | 70 | return *this; | 
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|  | 71 | } | 
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|  | 72 |  | 
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|  | 73 | molecule* MoleculeDescriptor::find(){ | 
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|  | 74 | return impl->find(); | 
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|  | 75 | } | 
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|  | 76 |  | 
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|  | 77 | std::vector<molecule*> MoleculeDescriptor::findAll(){ | 
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|  | 78 | return impl->findAll(); | 
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|  | 79 | } | 
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|  | 80 |  | 
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|  | 81 | MoleculeDescriptor::impl_ptr MoleculeDescriptor::get_impl() const{ | 
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|  | 82 | return impl; | 
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|  | 83 | } | 
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|  | 84 |  | 
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|  | 85 |  | 
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|  | 86 |  | 
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|  | 87 |  | 
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|  | 88 | /**************************** implementation ********************/ | 
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|  | 89 |  | 
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|  | 90 | MoleculeDescriptor_impl::MoleculeDescriptor_impl() | 
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|  | 91 | { | 
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|  | 92 | } | 
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|  | 93 |  | 
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|  | 94 | MoleculeDescriptor_impl::~MoleculeDescriptor_impl() | 
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|  | 95 | { | 
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|  | 96 | } | 
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|  | 97 |  | 
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|  | 98 | World::MoleculeSet& MoleculeDescriptor_impl::getMolecules(){ | 
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| [23b547] | 99 | return World::getInstance().molecules; | 
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| [1c51c8] | 100 | } | 
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|  | 101 |  | 
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|  | 102 | molecule* MoleculeDescriptor_impl::find() { | 
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| [a1e0b6] | 103 | World::MoleculeSet &molecules = getMolecules(); | 
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| [51be2a] | 104 | molecules_iter_t res = find_if(molecules.begin_internal(),molecules.end_internal(),boost::bind(&MoleculeDescriptor_impl::predicate,this,_1)); | 
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|  | 105 | return (res!=molecules.end_internal())?((*res).second):0; | 
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| [1c51c8] | 106 | } | 
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|  | 107 |  | 
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|  | 108 | vector<molecule*> MoleculeDescriptor_impl::findAll() { | 
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|  | 109 | vector<molecule*> res; | 
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| [a1e0b6] | 110 | World::MoleculeSet &molecules = getMolecules(); | 
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| [8cce2b] | 111 | for_each(molecules.begin_internal(), | 
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|  | 112 | molecules.end_internal(), | 
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|  | 113 | boost::bind(&MoleculeDescriptor_impl::checkAndAdd, | 
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|  | 114 | this,&res,_1)); | 
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| [1c51c8] | 115 | return res; | 
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|  | 116 | } | 
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|  | 117 |  | 
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| [8cce2b] | 118 | void MoleculeDescriptor_impl::checkAndAdd(std::vector<molecule*> *v,std::pair<moleculeId_t,molecule*> p){ | 
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|  | 119 | if(predicate(p)){ | 
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|  | 120 | v->push_back(p.second); | 
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|  | 121 | } | 
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|  | 122 | } | 
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|  | 123 |  | 
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| [1c51c8] | 124 | /************************** Universe and Emptyset *****************/ | 
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|  | 125 |  | 
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|  | 126 | MoleculeAllDescriptor_impl::MoleculeAllDescriptor_impl() | 
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|  | 127 | {} | 
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|  | 128 |  | 
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|  | 129 | MoleculeAllDescriptor_impl::~MoleculeAllDescriptor_impl() | 
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|  | 130 | {} | 
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|  | 131 |  | 
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|  | 132 | bool MoleculeAllDescriptor_impl::predicate(std::pair<moleculeId_t,molecule*>){ | 
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|  | 133 | return true; | 
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|  | 134 | } | 
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|  | 135 |  | 
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|  | 136 | MoleculeDescriptor AllMolecules(){ | 
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|  | 137 | return MoleculeDescriptor(MoleculeDescriptor::impl_ptr(new MoleculeAllDescriptor_impl)); | 
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|  | 138 | } | 
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|  | 139 |  | 
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|  | 140 | MoleculeNoneDescriptor_impl::MoleculeNoneDescriptor_impl() | 
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|  | 141 | {} | 
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|  | 142 |  | 
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|  | 143 | MoleculeNoneDescriptor_impl::~MoleculeNoneDescriptor_impl() | 
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|  | 144 | {} | 
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|  | 145 |  | 
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|  | 146 | bool MoleculeNoneDescriptor_impl::predicate(std::pair<moleculeId_t,molecule*>){ | 
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|  | 147 | return false; | 
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|  | 148 | } | 
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|  | 149 |  | 
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|  | 150 | MoleculeDescriptor NoMolecules(){ | 
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|  | 151 | return MoleculeDescriptor(MoleculeDescriptor::impl_ptr(new MoleculeNoneDescriptor_impl)); | 
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|  | 152 | } | 
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|  | 153 |  | 
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|  | 154 | /************************** Operator stuff ************************/ | 
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|  | 155 |  | 
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|  | 156 | // AND | 
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|  | 157 | MoleculeAndDescriptor_impl::MoleculeAndDescriptor_impl(MoleculeDescriptor::impl_ptr _lhs, MoleculeDescriptor::impl_ptr _rhs) : | 
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|  | 158 | lhs(_lhs), rhs(_rhs) | 
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|  | 159 | {} | 
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|  | 160 |  | 
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|  | 161 | MoleculeAndDescriptor_impl::~MoleculeAndDescriptor_impl() | 
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|  | 162 | {} | 
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|  | 163 |  | 
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|  | 164 | bool MoleculeAndDescriptor_impl::predicate(std::pair<moleculeId_t,molecule*> molecule){ | 
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|  | 165 | return lhs->predicate(molecule) && rhs->predicate(molecule); | 
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|  | 166 | } | 
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|  | 167 | MoleculeDescriptor operator&&(const MoleculeDescriptor &lhs, const MoleculeDescriptor &rhs){ | 
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|  | 168 | MoleculeDescriptor::impl_ptr newImpl = MoleculeDescriptor::impl_ptr(new MoleculeAndDescriptor_impl(lhs.get_impl(),rhs.get_impl())); | 
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|  | 169 | return MoleculeDescriptor(newImpl); | 
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|  | 170 | } | 
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|  | 171 |  | 
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|  | 172 | // OR | 
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|  | 173 | MoleculeOrDescriptor_impl::MoleculeOrDescriptor_impl(MoleculeDescriptor::impl_ptr _lhs ,MoleculeDescriptor::impl_ptr _rhs) : | 
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|  | 174 | lhs(_lhs), rhs(_rhs) | 
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|  | 175 | {} | 
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|  | 176 |  | 
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|  | 177 | MoleculeOrDescriptor_impl::~MoleculeOrDescriptor_impl(){ | 
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|  | 178 | } | 
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|  | 179 |  | 
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|  | 180 | bool MoleculeOrDescriptor_impl::predicate(std::pair<moleculeId_t,molecule*> molecule){ | 
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|  | 181 | return lhs->predicate(molecule) || rhs->predicate(molecule); | 
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|  | 182 | } | 
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|  | 183 |  | 
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|  | 184 | MoleculeDescriptor  operator||(const MoleculeDescriptor &lhs, const MoleculeDescriptor &rhs){ | 
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|  | 185 | MoleculeDescriptor::impl_ptr newImpl = MoleculeDescriptor::impl_ptr(new MoleculeOrDescriptor_impl(lhs.get_impl(),rhs.get_impl())); | 
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|  | 186 | return MoleculeDescriptor(newImpl); | 
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|  | 187 | } | 
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|  | 188 |  | 
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|  | 189 | // NOT | 
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|  | 190 |  | 
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|  | 191 | MoleculeNotDescriptor_impl::MoleculeNotDescriptor_impl(MoleculeDescriptor::impl_ptr _arg) : | 
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|  | 192 | arg(_arg) | 
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|  | 193 | {} | 
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|  | 194 |  | 
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|  | 195 |  | 
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|  | 196 | MoleculeNotDescriptor_impl::~MoleculeNotDescriptor_impl() | 
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|  | 197 | { | 
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|  | 198 | } | 
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|  | 199 |  | 
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|  | 200 | bool MoleculeNotDescriptor_impl::predicate(std::pair<moleculeId_t,molecule*> molecule){ | 
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|  | 201 | return !(arg->predicate(molecule)); | 
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|  | 202 | } | 
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|  | 203 |  | 
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|  | 204 | MoleculeDescriptor operator!(const MoleculeDescriptor &arg){ | 
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|  | 205 | MoleculeDescriptor::impl_ptr newImpl = MoleculeDescriptor::impl_ptr(new MoleculeNotDescriptor_impl(arg.get_impl())); | 
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|  | 206 | return MoleculeDescriptor(newImpl); | 
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|  | 207 | } | 
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