src/integrators/NPrT.hpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 */
 
/**
 * @file NPrT.hpp
 * @author tlin
 * @date 11/19/2004
 * @time 4:27pm
 * @version 1.0
 */

#ifndef INTEGRATORS_NPRT_HPP
#define INTEGRATORS_NPRT_HPP

#include "integrators/NPT.hpp"
namespace oopse {

  /**
   * @class NPrT
   * Constant normal pressure and lateral surface area integrator
   * @note Ikeguchi M.,J. Comput Chem, 25:529-542, 2004
   */
  class NPrT : public NPT{
  public:

    NPrT ( SimInfo* info);
  protected:

    Mat3x3d eta;

  private:

    virtual void evolveEtaA();
    virtual void evolveEtaB();

    virtual bool etaConverged();

    virtual void getVelScaleA(Vector3d& sc, const Vector3d& vel);
    virtual void getVelScaleB(Vector3d& sc, int index );
    virtual void getPosScale(const Vector3d& pos, const Vector3d& COM,  int index, Vector3d& sc);

    virtual void calcVelScale();
        
    virtual void scaleSimBox();
    virtual double calcConservedQuantity();

    virtual void loadEta();
    virtual void saveEta();
            
    Mat3x3d oldEta;
    Mat3x3d prevEta;
    Mat3x3d vScale;
    double surfaceTension;
  };


}//end namespace oopse

#endif //INTEGRATORS_NPTF_HPP

Revision:	2235
Committed:	Thu May 19 21:31:23 2005 UTC (19 years, 1 month ago) by tim
File size:	3197 byte(s)
Log Message:	NPAT is working
#	User	Rev	Content
1	tim	2233	/*
2			* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3			*
4			* The University of Notre Dame grants you ("Licensee") a
5			* non-exclusive, royalty free, license to use, modify and
6			* redistribute this software in source and binary code form, provided
7			* that the following conditions are met:
8			*
9			* 1. Acknowledgement of the program authors must be made in any
10			* publication of scientific results based in part on use of the
11			* program. An acceptable form of acknowledgement is citation of
12			* the article in which the program was described (Matthew
13			* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14			* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15			* Parallel Simulation Engine for Molecular Dynamics,"
16			* J. Comput. Chem. 26, pp. 252-271 (2005))
17			*
18			* 2. Redistributions of source code must retain the above copyright
19			* notice, this list of conditions and the following disclaimer.
20			*
21			* 3. Redistributions in binary form must reproduce the above copyright
22			* notice, this list of conditions and the following disclaimer in the
23			* documentation and/or other materials provided with the
24			* distribution.
25			*
26			* This software is provided "AS IS," without a warranty of any
27			* kind. All express or implied conditions, representations and
28			* warranties, including any implied warranty of merchantability,
29			* fitness for a particular purpose or non-infringement, are hereby
30			* excluded. The University of Notre Dame and its licensors shall not
31			* be liable for any damages suffered by licensee as a result of
32			* using, modifying or distributing the software or its
33			* derivatives. In no event will the University of Notre Dame or its
34			* licensors be liable for any lost revenue, profit or data, or for
35			* direct, indirect, special, consequential, incidental or punitive
36			* damages, however caused and regardless of the theory of liability,
37			* arising out of the use of or inability to use software, even if the
38			* University of Notre Dame has been advised of the possibility of
39			* such damages.
40			*/
41
42			/**
43			* @file NPrT.hpp
44			* @author tlin
45			* @date 11/19/2004
46			* @time 4:27pm
47			* @version 1.0
48			*/
49
50			#ifndef INTEGRATORS_NPRT_HPP
51			#define INTEGRATORS_NPRT_HPP
52
53			#include "integrators/NPT.hpp"
54			namespace oopse {
55
56			/**
57			* @class NPrT
58			* Constant normal pressure and lateral surface area integrator
59			* @note Ikeguchi M.,J. Comput Chem, 25:529-542, 2004
60			*/
61			class NPrT : public NPT{
62			public:
63
64			NPrT ( SimInfo* info);
65			protected:
66
67			Mat3x3d eta;
68
69			private:
70
71			virtual void evolveEtaA();
72			virtual void evolveEtaB();
73
74			virtual bool etaConverged();
75
76			virtual void getVelScaleA(Vector3d& sc, const Vector3d& vel);
77			virtual void getVelScaleB(Vector3d& sc, int index );
78			virtual void getPosScale(const Vector3d& pos, const Vector3d& COM, int index, Vector3d& sc);
79
80			virtual void calcVelScale();
81
82			virtual void scaleSimBox();
83			virtual double calcConservedQuantity();
84
85			virtual void loadEta();
86			virtual void saveEta();
87
88			Mat3x3d oldEta;
89			Mat3x3d prevEta;
90			Mat3x3d vScale;
91	tim	2235	double surfaceTension;
92	tim	2233	};
93
94
95			}//end namespace oopse
96
97			#endif //INTEGRATORS_NPTF_HPP
98