source: src/Atom/CopyAtoms/CopyAtoms_withBonds.hpp

Candidate_v1.6.1
Last change on this file was 9e1d01, checked in by Frederik Heber <heber@…>, 13 years ago

Added CopyAtoms structure.

  • this creates a copy of a vector of atoms with as much depth as desired by the user.
  • this is a hierarchy of functors that each add additional functionality such as also re-creating the bonds, ...
  • Property mode set to 100644
File size: 2.0 KB
Line 
1/*
2 * CopyAtoms_withBonds.hpp
3 *
4 * Created on: Mar 17, 2012
5 * Author: heber
6 */
7
8#ifndef COPYATOMS_WITHBONDS_HPP_
9#define COPYATOMS_WITHBONDS_HPP_
10
11
12// include config.h
13#ifdef HAVE_CONFIG_H
14#include <config.h>
15#endif
16
17#include <map>
18
19#include "Atom/CopyAtoms/CopyAtoms_Simple.hpp"
20#include "CodePatterns/Assert.hpp"
21
22class atom;
23
24/** This is an extented implementation of CopyAtoms_Simple that also copies the bonds.
25 *
26 */
27class CopyAtoms_withBonds : public CopyAtoms_Simple
28{
29public:
30 /** Destructor.
31 *
32 */
33 virtual ~CopyAtoms_withBonds()
34 {}
35
36 /** In this function we add to the copied atoms also the bonds.
37 *
38 * @param _atoms atoms to copy
39 */
40 virtual void operator()(const AtomVector &_atoms);
41
42private:
43 //!> type for lookup up man from original atoms to copied ones.
44 typedef std::map< const atom *, atom *> LookupMap_t;
45
46 /** Internal helper to create a lookup map from original atoms to copies.
47 *
48 * This fills LookupMap.
49 *
50 * @param _atoms vector with original atoms
51 */
52 LookupMap_t createLookup(const AtomVector &_atoms)
53 {
54 LookupMap_t LookupMap;
55 AtomVector::const_iterator original_iter = _atoms.begin();
56 AtomVector::iterator copy_iter = CopiedAtoms.begin();
57 for (; original_iter != _atoms.end(); ++original_iter, ++copy_iter) {
58 ASSERT( copy_iter != CopiedAtoms.end(),
59 "CopyAtoms_withBonds::createLookup() - the number of copied atoms is insufficient.");
60 #ifndef NDEBUG
61 std::pair< LookupMap_t::iterator, bool> inserter =
62 #endif
63 LookupMap.insert( std::make_pair( *original_iter, *copy_iter ) );
64 ASSERT( (inserter.second) || (inserter.first->second == *copy_iter),
65 "CopyAtoms_withBonds::createLookup() - There is twice the same original atom for two distinct copies.");
66 }
67 ASSERT( copy_iter == CopiedAtoms.end(),
68 "CopyAtoms_withBonds::createLookup() - the number of copied atoms exceeds number of original ones.");
69 return LookupMap;
70 }
71};
72
73
74#endif /* COPYATOMS_WITHBONDS_HPP_ */
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