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root/group/branches/new_design/OOPSE-3.0/src/integrators/NPTxyz.hpp
Revision: 1774
Committed: Tue Nov 23 23:12:23 2004 UTC (19 years, 9 months ago) by tim
File size: 2241 byte(s)
Log Message:
refactory NPT integrator

File Contents

# User Rev Content
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 NPTxyz.hpp
28     * @author tlin
29     * @date 11/19/2004
30     * @time 4:33pm
31     * @version 1.0
32     */
33    
34     #ifndef INTEGRATORS_NPTXYZ_HPP
35    
36     #define INTEGRATORS_NPTXYZ_HPP
37    
38 tim 1774 #include "integrators/NPTf.hpp"
39 tim 1762
40     namespace oopse {
41 tim 1774 class NPTxyz : public NPTf {
42 tim 1762 public:
43    
44     NPTxyz(SimInfo * theInfo);
45    
46 tim 1774
47 tim 1762 protected:
48    
49 tim 1774 /*
50 tim 1762 virtual void evolveEtaA();
51     virtual void evolveEtaB();
52    
53     virtual bool etaConverged();
54    
55    
56 tim 1774 virtual void getVelScaleA(Vector3d& sc, const Vector3d& vel);
57     virtual void getVelScaleB(Vector3d& sc, int index );
58     virtual void getPosScale(const Vector3d& pos, const Vector3d& COM,
59     int index, Vector3d& sc);
60 tim 1762
61     virtual void calcVelScale();
62    
63 tim 1774 Mat3x3d eta;
64     Mat3x3d oldEta;
65     Mat3x3d prevEta;
66     Mat3x3d vScale;
67     */
68     private:
69    
70     virtual void scaleSimBox();
71     virtual double calcConservedQuantity();
72    
73 tim 1762 };
74    
75     } //end namespace oopse
76    
77 tim 1774 #endif // INTEGRATORS_NPTXYZ_HPP