src/integrators/NPA.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. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. 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.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
/**
 * @file NPA.hpp
 * @author tlin
 * @date 11/19/2004
 * @version 1.0
 */

#ifndef INTEGRATORS_NPA_HPP
#define INTEGRATORS_NPA_HPP

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

  /**
   * @class NPA
   * Constant normal pressure and lateral surface area integrator
   * No thermostat!
   * @note Ikeguchi M.,J. Comput Chem, 25:529-542, 2004
   */
  class NPA : public NPT{
  public:

    NPA ( SimInfo* info) : NPT(info) {}
  protected:

    Mat3x3d eta;

  private:

    /* we need to implement moveA and moveB separately to leave out the 
     * thermostatting
     */

    virtual void moveA();
    virtual void moveB();

    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 RealType calcConservedQuantity();

    virtual void loadEta();
    virtual void saveEta();
            
    Mat3x3d oldEta;
    Mat3x3d prevEta;
    Mat3x3d vScale;

  };


}//end namespace OpenMD

#endif //INTEGRATORS_NPTF_HPP
Revision:	2011
Committed:	Wed Aug 6 19:27:37 2014 UTC (10 years, 9 months ago) by gezelter
File size:	3451 byte(s)
Log Message:	Added NPA integrator
#	User	Rev	Content
1	gezelter	2011	/*
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. Redistributions of source code must retain the above copyright
10			* notice, this list of conditions and the following disclaimer.
11			*
12			* 2. Redistributions in binary form must reproduce the above copyright
13			* notice, this list of conditions and the following disclaimer in the
14			* documentation and/or other materials provided with the
15			* distribution.
16			*
17			* This software is provided "AS IS," without a warranty of any
18			* kind. All express or implied conditions, representations and
19			* warranties, including any implied warranty of merchantability,
20			* fitness for a particular purpose or non-infringement, are hereby
21			* excluded. The University of Notre Dame and its licensors shall not
22			* be liable for any damages suffered by licensee as a result of
23			* using, modifying or distributing the software or its
24			* derivatives. In no event will the University of Notre Dame or its
25			* licensors be liable for any lost revenue, profit or data, or for
26			* direct, indirect, special, consequential, incidental or punitive
27			* damages, however caused and regardless of the theory of liability,
28			* arising out of the use of or inability to use software, even if the
29			* University of Notre Dame has been advised of the possibility of
30			* such damages.
31			*
32			* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
33			* research, please cite the appropriate papers when you publish your
34			* work. Good starting points are:
35			*
36			* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37			* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38			* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39			* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41			*/
42
43			/**
44			* @file NPA.hpp
45			* @author tlin
46			* @date 11/19/2004
47			* @version 1.0
48			*/
49
50			#ifndef INTEGRATORS_NPA_HPP
51			#define INTEGRATORS_NPA_HPP
52
53			#include "integrators/NPT.hpp"
54			namespace OpenMD {
55
56			/**
57			* @class NPA
58			* Constant normal pressure and lateral surface area integrator
59			* No thermostat!
60			* @note Ikeguchi M.,J. Comput Chem, 25:529-542, 2004
61			*/
62			class NPA : public NPT{
63			public:
64
65			NPA ( SimInfo* info) : NPT(info) {}
66			protected:
67
68			Mat3x3d eta;
69
70			private:
71
72			/* we need to implement moveA and moveB separately to leave out the
73			* thermostatting
74			*/
75
76			virtual void moveA();
77			virtual void moveB();
78
79			virtual void evolveEtaA();
80			virtual void evolveEtaB();
81
82			virtual bool etaConverged();
83
84			virtual void getVelScaleA(Vector3d& sc, const Vector3d& vel);
85			virtual void getVelScaleB(Vector3d& sc, int index );
86			virtual void getPosScale(const Vector3d& pos, const Vector3d& COM, int index, Vector3d& sc);
87
88			virtual void calcVelScale();
89
90			virtual void scaleSimBox();
91			virtual RealType calcConservedQuantity();
92
93			virtual void loadEta();
94			virtual void saveEta();
95
96			Mat3x3d oldEta;
97			Mat3x3d prevEta;
98			Mat3x3d vScale;
99
100			};
101
102
103			}//end namespace OpenMD
104
105			#endif //INTEGRATORS_NPTF_HPP