src/integrators/NVT.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, 24107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
/**
 * @file NVT.hpp
 * @author tlin
 * @date 11/19/2004
 * @time 13:25am
 * @version 1.0
 */

#ifndef INTEGRATOR_NVT_HPP
#define INTEGRATOR_NVT_HPP

#include "integrators/VelocityVerletIntegrator.hpp"

namespace OpenMD {

  /**
   * @class NVT NVT.hpp "integrators/NVT.hpp"
   * Basic thermostating via Hoover, Phys.Rev.A, 1985, Vol. 31 (5) 1695-1697
   * @todo document
   */
  class NVT : public VelocityVerletIntegrator{
  public:
    NVT(SimInfo* info);

    int getMaxIterationNumber() {
      return maxIterNum_;
    }
        
    void setMaxIterationNumber(int maxIter) {
      maxIterNum_ = maxIter;
    }

    RealType getTauThermostat() {
      return tauThermostat_;
    }

    void setTauThermostat(RealType tt) {
      tauThermostat_ = tt;
    }

    RealType getTargetTemp() {
      return targetTemp_;
    }

    void setTargetTemp(RealType tt) {
      targetTemp_ = tt;
    }

    RealType getChiTolerance() {
      return chiTolerance_;
    }

    void setChiTolerance(RealType tol) {
      chiTolerance_ = tol;
    }

        
  protected:
    virtual void moveA();

    virtual void moveB();

    virtual void doUpdateSizes() ;

    virtual void resetIntegrator();
    
  private:
    virtual RealType calcConservedQuantity();              

    int maxIterNum_;
    RealType targetTemp_;
    RealType tauThermostat_;
    RealType chiTolerance_;

    std::vector<Vector3d> oldVel_;
    std::vector<Vector3d> oldJi_;
  };


} //end namespace OpenMD

#endif //INTEGRATOR_NVT_HPP
Revision:	1715
Committed:	Tue May 22 21:55:31 2012 UTC (13 years ago) by gezelter
File size:	3681 byte(s)
Log Message:	Adding more support structure for Fluctuating Charges.
#	Content
1	/*
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, 24107 (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 NVT.hpp
45	* @author tlin
46	* @date 11/19/2004
47	* @time 13:25am
48	* @version 1.0
49	*/
50
51	#ifndef INTEGRATOR_NVT_HPP
52	#define INTEGRATOR_NVT_HPP
53
54	#include "integrators/VelocityVerletIntegrator.hpp"
55
56	namespace OpenMD {
57
58	/**
59	* @class NVT NVT.hpp "integrators/NVT.hpp"
60	* Basic thermostating via Hoover, Phys.Rev.A, 1985, Vol. 31 (5) 1695-1697
61	* @todo document
62	*/
63	class NVT : public VelocityVerletIntegrator{
64	public:
65	NVT(SimInfo* info);
66
67	int getMaxIterationNumber() {
68	return maxIterNum_;
69	}
70
71	void setMaxIterationNumber(int maxIter) {
72	maxIterNum_ = maxIter;
73	}
74
75	RealType getTauThermostat() {
76	return tauThermostat_;
77	}
78
79	void setTauThermostat(RealType tt) {
80	tauThermostat_ = tt;
81	}
82
83	RealType getTargetTemp() {
84	return targetTemp_;
85	}
86
87	void setTargetTemp(RealType tt) {
88	targetTemp_ = tt;
89	}
90
91	RealType getChiTolerance() {
92	return chiTolerance_;
93	}
94
95	void setChiTolerance(RealType tol) {
96	chiTolerance_ = tol;
97	}
98
99
100	protected:
101	virtual void moveA();
102
103	virtual void moveB();
104
105	virtual void doUpdateSizes() ;
106
107	virtual void resetIntegrator();
108
109	private:
110	virtual RealType calcConservedQuantity();
111
112	int maxIterNum_;
113	RealType targetTemp_;
114	RealType tauThermostat_;
115	RealType chiTolerance_;
116
117	std::vector<Vector3d> oldVel_;
118	std::vector<Vector3d> oldJi_;
119	};
120
121
122	} //end namespace OpenMD
123
124	#endif //INTEGRATOR_NVT_HPP