1 |
/* |
2 |
* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project |
3 |
* |
4 |
* Contact: oopse@oopse.org |
5 |
* |
6 |
* This program is free software; you can redistribute it and/or |
7 |
* modify it under the terms of the GNU Lesser General Public License |
8 |
* as published by the Free Software Foundation; either version 2.1 |
9 |
* of the License, or (at your option) any later version. |
10 |
* All we ask is that proper credit is given for our work, which includes |
11 |
* - but is not limited to - adding the above copyright notice to the beginning |
12 |
* of your source code files, and to any copyright notice that you may distribute |
13 |
* with programs based on this work. |
14 |
* |
15 |
* This program is distributed in the hope that it will be useful, |
16 |
* but WITHOUT ANY WARRANTY; without even the implied warranty of |
17 |
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
18 |
* GNU Lesser General Public License for more details. |
19 |
* |
20 |
* You should have received a copy of the GNU Lesser General Public License |
21 |
* along with this program; if not, write to the Free Software |
22 |
* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. |
23 |
* |
24 |
*/ |
25 |
|
26 |
/** |
27 |
* @file MoleculeCreator.hpp |
28 |
* @author tlin |
29 |
* @date 11/04/2004 |
30 |
* @time 13:51am |
31 |
* @version 1.0 |
32 |
*/ |
33 |
|
34 |
#ifndef BRAINS_MOLECULECREATOR_HPP |
35 |
#define BRAINS_MOLECULECREATOR_HPP |
36 |
|
37 |
#include "brains/SimInfo.hpp" |
38 |
#include "types/AtomStamp.hpp" |
39 |
#include "types/BpndStamp.hpp" |
40 |
#include "types/BendStamp.hpp" |
41 |
#include "types/CutoffGroupStamp.hpp" |
42 |
#include "types/RigidBodyStamp.hpp" |
43 |
#include "types/TorsionStamp.hpp" |
44 |
|
45 |
namespace oopse { |
46 |
|
47 |
class MoleculeCreator { |
48 |
public: |
49 |
virtual Molecule* createMolecule(ForceField* ff, MoleculeStamp *molStamp, |
50 |
int stampId, int globalIndex); |
51 |
|
52 |
protected: |
53 |
virtual Atom* createAtom(ForceField* ff, Molecule* mol, AtomStamp* stamp); |
54 |
virtual RigidBody* createRigidBody(MoleculeStamp *molStamp, Molecule* mol, |
55 |
RigidBodyStamp* stamp); |
56 |
virtual Bond* createBond(ForceField* ff, Molecule* mol, BondStamp* stamp); |
57 |
virtual Bend* createBend(ForceField* ff, Molecule* mol, BendStamp* stamp); |
58 |
virtual Torsion* createTorsion(ForceField* ff, Molecule* mol, TorsionStamp* stamp); |
59 |
virtual CutoffGroup* createCutoffGroup(Molecule* mol, CutoffGroupStamp* stamp); |
60 |
//virtual Constraint* createConstraint(); |
61 |
|
62 |
}; |
63 |
|
64 |
|
65 |
} |
66 |
#endif //BRAINS_MOLECULECREATOR_HPP |