| [c42e60] | 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) 2010 University of Bonn. All rights reserved.
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| 5 | * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
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| 6 | */
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| 7 |
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| 8 | /*
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| 9 | * MoleculeOfAtomSelectionDescriptor.cpp
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| 10 | *
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| 11 | * Created on: Dec 11, 2010
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| 12 | * Author: heber
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| 13 | */
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| 14 |
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| 15 | // include config.h
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| 16 | #ifdef HAVE_CONFIG_H
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| 17 | #include <config.h>
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| 18 | #endif
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| 19 |
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| [ad011c] | 20 | #include "CodePatterns/MemDebug.hpp"
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| [c42e60] | 21 |
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| 22 | #include "Descriptors/MoleculeOfAtomSelectionDescriptor.hpp"
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| 23 | #include "Descriptors/MoleculeOfAtomSelectionDescriptor_impl.hpp"
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| 24 |
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| 25 | #include "Helpers/helpers.hpp"
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| 26 |
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| 27 | #include "molecule.hpp"
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| 28 | #include "World.hpp"
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| 29 |
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| 30 | MoleculeOfAtomSelectionDescriptor_impl::MoleculeOfAtomSelectionDescriptor_impl(){}
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| 31 |
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| 32 | MoleculeOfAtomSelectionDescriptor_impl::~MoleculeOfAtomSelectionDescriptor_impl(){}
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| 33 |
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| 34 | bool MoleculeOfAtomSelectionDescriptor_impl::predicate(std::pair<moleculeId_t,molecule*> molecule){
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| 35 | for (molecule::const_iterator iter = molecule.second->begin();
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| 36 | iter != molecule.second->end();
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| 37 | ++iter) {
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| 38 | if (World::getInstance().isSelected(*iter))
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| 39 | return true;
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| 40 | }
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| 41 | return false;
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| 42 | }
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| 43 |
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| 44 | molecule* MoleculeOfAtomSelectionDescriptor_impl::find(){
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| 45 | World &instance = World::getInstance();
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| 46 | for (World::AtomSelectionIterator iter = instance.beginAtomSelection();
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| 47 | iter != instance.endAtomSelection();
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| 48 | ++iter) {
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| 49 | if (iter->second->getMolecule() != NULL)
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| 50 | return iter->second->getMolecule();
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| 51 | }
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| 52 | return 0;
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| 53 | }
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| 54 |
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| 55 | std::vector<molecule*> MoleculeOfAtomSelectionDescriptor_impl::findAll(){
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| 56 | std::vector<molecule*> res;
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| 57 | std::set<molecule*> temp;
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| 58 | std::pair< std::set<molecule*>::iterator, bool> inserter;
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| 59 | World &instance = World::getInstance();
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| 60 | for (World::AtomSelectionIterator iter = instance.beginAtomSelection();
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| 61 | iter != instance.endAtomSelection();
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| 62 | ++iter) {
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| 63 | if (iter->second->getMolecule() != NULL) {
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| 64 | inserter = temp.insert( iter->second->getMolecule() );
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| 65 | if (inserter.second)
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| 66 | res.push_back(iter->second->getMolecule());
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| 67 | }
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| 68 | }
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| 69 | return res;
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| 70 | }
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| 71 |
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| 72 | MoleculeDescriptor MoleculesByAtomSelection(){
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| 73 | return MoleculeDescriptor(MoleculeDescriptor::impl_ptr(new MoleculeOfAtomSelectionDescriptor_impl()));
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| 74 | }
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