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