| 1 |
< |
|
| 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 |
|
#ifdef IS_MPI |
| 27 |
|
#include <mpi.h> |
| 28 |
|
#endif |
| 39 |
|
#include "integrators/NPTf.hpp" |
| 40 |
|
#include "integrators/NPTxyz.hpp" |
| 41 |
|
#include "UseTheForce/DUFF.hpp" |
| 42 |
+ |
#include "UseTheForce/EAM.hpp" |
| 43 |
|
#include "UseTheForce/ForceFieldCreator.hpp" |
| 44 |
|
|
| 45 |
|
using namespace oopse; |
| 92 |
|
#endif |
| 93 |
|
|
| 94 |
|
/** @todo move to a seperate initialization module */ |
| 95 |
+ |
//DUFF, WATER and LJ are merged into one force field |
| 96 |
|
ForceFieldBuilder<DUFF> DUFFCreator("DUFF"); |
| 97 |
|
ForceFieldBuilder<DUFF> WATERCreator("WATER"); |
| 98 |
|
ForceFieldBuilder<DUFF> LJCreator("LJ"); |
| 99 |
< |
ForceFieldBuilder<DUFF> EAMCreator("EAM"); |
| 99 |
> |
//in theory, EAM can also be merged |
| 100 |
> |
ForceFieldBuilder<EAM> EAMCreator("EAM"); |
| 101 |
|
|
| 102 |
|
IntegratorBuilder<NVE> NVECreator("NVE"); |
| 103 |
|
IntegratorBuilder<NVT> NVTCreator("NVT"); |
