source: src/Descriptors/AtomOfMoleculeSelectionDescriptor.cpp@ 435065

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Last change on this file since 435065 was ad011c, checked in by Frederik Heber <heber@…>, 15 years ago

CodePatterns places all includes now in subfolder CodePatterns/.

  • change all includes accordingly.
  • this was necessary as Helpers and Patterns are not very distinctive names for include folders. Already now, we had a conflict between Helpers from CodePatterns and Helpers from this project.
  • changed compilation test in ax_codepatterns.m4 when changing CodePatterns includes.
  • Property mode set to 100644
File size: 1.9 KB
RevLine 
[c42e60]1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2010 University of Bonn. All rights reserved.
5 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
6 */
7
8/*
9 * AtomOfMoleculeSelectionDescriptor.cpp
10 *
11 * Created on: Dec 11, 2010
12 * Author: heber
13 */
14
15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
[ad011c]20#include "CodePatterns/MemDebug.hpp"
[c42e60]21
22#include "Descriptors/AtomOfMoleculeSelectionDescriptor.hpp"
23#include "Descriptors/AtomOfMoleculeSelectionDescriptor_impl.hpp"
24
25#include "molecule.hpp"
26
27#include "Helpers/helpers.hpp"
28
[a0064e]29
[c42e60]30AtomOfMoleculeSelectionDescriptor_impl::AtomOfMoleculeSelectionDescriptor_impl(){}
31
32AtomOfMoleculeSelectionDescriptor_impl::~AtomOfMoleculeSelectionDescriptor_impl(){}
33
34bool AtomOfMoleculeSelectionDescriptor_impl::predicate(std::pair<atomId_t,atom*> atom){
35 return World::getInstance().isSelected(atom.second->getMolecule());
36}
37
38atom* AtomOfMoleculeSelectionDescriptor_impl::find(){
39 World &instance = World::getInstance();
40 for (World::MoleculeSelectionIterator iter = instance.beginMoleculeSelection();
41 iter != instance.endMoleculeSelection();
42 ++iter) {
43 if (iter->second->begin() != iter->second->end())
44 return *(iter->second->begin());
45 }
46 return 0;
47}
48
49std::vector<atom*> AtomOfMoleculeSelectionDescriptor_impl::findAll(){
50 std::vector<atom*> res;
51 World &instance = World::getInstance();
52 for (World::MoleculeSelectionIterator iter = instance.beginMoleculeSelection();
53 iter != instance.endMoleculeSelection();
54 ++iter) {
55 transform(iter->second->begin(),
56 iter->second->end(),
57 back_inserter(res),
58 _take<atom*,molecule::atomSet::value_type>::get);
59 }
60 return res;
61}
62
63AtomDescriptor AtomsByMoleculeSelection(){
64 return AtomDescriptor(AtomDescriptor::impl_ptr(new AtomOfMoleculeSelectionDescriptor_impl()));
65}
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