source: src/Descriptors/AtomOfMoleculeSelectionDescriptor.cpp@ f844ef

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Last change on this file since f844ef was c42e60, checked in by Frederik Heber <heber@…>, 14 years ago

Two new descriptors: AtomOfMoleculeSelection, MoleculeOfAtomSelection. Rewrote associated SelectionActions.

That is, the SelectionActions are meant to use one selection and turn the
other accordingly. It is a sort of exchange between the two. I can convert
a selection of atoms to molecules and vica versa, but this "mapping" is NOT
injective but always surjective.

Testchange:

  • Selection/Atoms/testsuite-selection-atoms-of-molecule.at: Due to the absent parameter now, we first select the molecule by id and then ...
  • Property mode set to 100644
File size: 1.9 KB
Line 
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
20#include "Helpers/MemDebug.hpp"
21
22#include "Descriptors/AtomOfMoleculeSelectionDescriptor.hpp"
23#include "Descriptors/AtomOfMoleculeSelectionDescriptor_impl.hpp"
24
25#include "molecule.hpp"
26
27#include "Helpers/helpers.hpp"
28
29AtomOfMoleculeSelectionDescriptor_impl::AtomOfMoleculeSelectionDescriptor_impl(){}
30
31AtomOfMoleculeSelectionDescriptor_impl::~AtomOfMoleculeSelectionDescriptor_impl(){}
32
33bool AtomOfMoleculeSelectionDescriptor_impl::predicate(std::pair<atomId_t,atom*> atom){
34 return World::getInstance().isSelected(atom.second->getMolecule());
35}
36
37atom* AtomOfMoleculeSelectionDescriptor_impl::find(){
38 World &instance = World::getInstance();
39 for (World::MoleculeSelectionIterator iter = instance.beginMoleculeSelection();
40 iter != instance.endMoleculeSelection();
41 ++iter) {
42 if (iter->second->begin() != iter->second->end())
43 return *(iter->second->begin());
44 }
45 return 0;
46}
47
48std::vector<atom*> AtomOfMoleculeSelectionDescriptor_impl::findAll(){
49 std::vector<atom*> res;
50 World &instance = World::getInstance();
51 for (World::MoleculeSelectionIterator iter = instance.beginMoleculeSelection();
52 iter != instance.endMoleculeSelection();
53 ++iter) {
54 transform(iter->second->begin(),
55 iter->second->end(),
56 back_inserter(res),
57 _take<atom*,molecule::atomSet::value_type>::get);
58 }
59 return res;
60}
61
62AtomDescriptor AtomsByMoleculeSelection(){
63 return AtomDescriptor(AtomDescriptor::impl_ptr(new AtomOfMoleculeSelectionDescriptor_impl()));
64}
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