source: src/Atom/AtomicInfo.cpp@ d9373b

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Last change on this file since d9373b was 06070b, checked in by Frederik Heber <heber@…>, 14 years ago

AtomicInfo now also stores and restores the bond state information for the atom.
  • Property mode set to 100644
File size: 2.4 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2010-2012 University of Bonn. All rights reserved.
5 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
6 */
7
8/*
9 * AtomicInfo.cpp
10 *
11 * Created on: Aug 10, 2010
12 * Author: heber
13 */
14
15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
20#include "CodePatterns/MemDebug.hpp"
21
22#include "atom.hpp"
23#include "AtomicInfo.hpp"
24#include "CodePatterns/Assert.hpp"
25#include "Descriptors/AtomIdDescriptor.hpp"
26#include "Descriptors/MoleculeIdDescriptor.hpp"
27#include "Element/element.hpp"
28#include "LinearAlgebra/Vector.hpp"
29#include "molecule.hpp"
30#include "World.hpp"
31
32/********************************** Functions for class AtomicInfo **********************************/
33
34AtomicInfo::AtomicInfo() :
35 Type(NULL),
36 charge(0.),
37 FatherId(0),
38 MolId(0),
39 Id(0),
40 Nr(0)
41{}
42
43AtomicInfo::AtomicInfo(const atom &_atom) :
44 Position(_atom.getPosition()),
45 Type(_atom.getType()),
46 charge(_atom.getCharge()),
47 Velocity(_atom.getAtomicVelocity()),
48 FatherId(_atom.father->getId()),
49 MolId(0),
50 Id(_atom.getId()),
51 Nr(_atom.getNr())
52{
53 const molecule * const mol = _atom.getMolecule();
54 ASSERT(mol != NULL,
55 "Atom "+toString(_atom.getId())+" is not associated with any molecule.");
56 MolId = mol->getId();
57}
58
59AtomicInfo::~AtomicInfo()
60{}
61
62
63bool AtomicInfo::setAtom(atom &_atom) const
64{
65 _atom.setPosition(Position);
66 _atom.setType(Type);
67 _atom.setCharge(charge);
68 _atom.setAtomicVelocity(Velocity);
69
70 // set old id
71 bool status = true;
72 if (_atom.getId() != Id)
73 status = _atom.changeId(Id);
74
75 // set its father
76 atom * const _father = World::getInstance().getAtom(AtomById(FatherId));
77 if (_father == NULL)
78 _atom.father = &_atom;
79 else
80 _atom.father = _father;
81
82 // setting molecule
83 molecule * const _mol = World::getInstance().getMolecule(MoleculeById(MolId));
84 if (_mol != NULL)
85 _atom.setMolecule(_mol); // this is ok, mol is const within AtomicInfo, but not outside (atoms need to register)
86 _atom.changeNr(Nr);
87
88 return status;
89}
90
91atomId_t AtomicInfo::getId() const {
92 return Id;
93}
94
95AtomicInfo& AtomicInfo::operator=(const AtomicInfo& AI)
96{
97 if (&AI == this) // check self-assignment
98 return *this;
99 Position = AI.Position;
100 Type = AI.Type;
101 FatherId = AI.FatherId;
102 MolId = AI.MolId;
103 Velocity = AI.Velocity;
104 Id = AI.Id;
105 Nr = AI.Nr;
106 return *this;
107}
108
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