| 1 |
tim |
1762 |
/* |
| 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 NPTi.hpp |
| 28 |
|
|
* @author tlin |
| 29 |
|
|
* @date 11/19/2004 |
| 30 |
|
|
* @time 4:27pm |
| 31 |
|
|
* @version 1.0 |
| 32 |
|
|
*/ |
| 33 |
|
|
|
| 34 |
|
|
#ifndef INTEGRATORS_NPTI_HPP |
| 35 |
|
|
#define INTEGRATORS_NPTI_HPP |
| 36 |
|
|
|
| 37 |
|
|
#include "integrators/NPT.hpp" |
| 38 |
|
|
namespace oopse { |
| 39 |
|
|
class NPTi : public NPT { |
| 40 |
|
|
public: |
| 41 |
|
|
|
| 42 |
|
|
NPTi(SimInfo * theInfo, ForceFields * the_ff); |
| 43 |
|
|
~NPTi(); |
| 44 |
|
|
|
| 45 |
|
|
virtual double getConservedQuantity(void); |
| 46 |
|
|
virtual void resetIntegrator(void); |
| 47 |
|
|
virtual string getAdditionalParameters(void); |
| 48 |
|
|
|
| 49 |
|
|
protected: |
| 50 |
|
|
|
| 51 |
|
|
virtual void evolveEtaA(void); |
| 52 |
|
|
virtual void evolveEtaB(void); |
| 53 |
|
|
|
| 54 |
|
|
virtual bool etaConverged(void); |
| 55 |
|
|
|
| 56 |
|
|
virtual void scaleSimBox(void); |
| 57 |
|
|
|
| 58 |
|
|
virtual void getVelScaleA(double sc[3], double vel[3]); |
| 59 |
|
|
virtual void getVelScaleB(double sc[3], int index); |
| 60 |
|
|
virtual void getPosScale(double pos[3], double COM[3], int index, |
| 61 |
|
|
double sc[3]); |
| 62 |
|
|
|
| 63 |
|
|
virtual void calcVelScale(void); |
| 64 |
|
|
|
| 65 |
|
|
double eta, oldEta, prevEta; |
| 66 |
|
|
double vScale; |
| 67 |
|
|
}; |
| 68 |
|
|
|
| 69 |
|
|
} //end namespace oopse |
| 70 |
|
|
|
| 71 |
|
|
#endif //INTEGRATORS_NPTI_HPP |
