src/flucq/FluctuatingChargeLangevin.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).
 */
 
#ifndef INTEGRATORS_FLUCTUATINGCHARGELANGEVIN_HPP
#define INTEGRATORS_FLUCTUATINGCHARGELANGEVIN_HPP

#include "flucq/FluctuatingChargePropagator.hpp"
#include "math/SeqRandNumGen.hpp"

namespace OpenMD {

  class FluctuatingChargeLangevin : public FluctuatingChargePropagator {
  public:
    FluctuatingChargeLangevin(SimInfo* info);
    
    RealType getTargetTemp() {
      return targetTemp_;
    }

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

    RealType getDragCoefficient() {
      return drag_;
    }

    void setDragCoefficient(RealType drag) {
      drag_ = drag;
    }

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

    RealType getForceTolerance() {
      return forceTolerance_;
    }

    void setForceTolerance(RealType tol) {
      forceTolerance_ = tol;
    }


  private:
    virtual void initialize();
    virtual void moveA();
    virtual void applyConstraints();
    virtual void moveB();
    virtual void updateSizes();
    virtual RealType calcConservedQuantity();

    int maxIterNum_;
    RealType forceTolerance_;
    RealType targetTemp_;
    RealType drag_;
    RealType variance_;
    RealType dt2_;
    RealType dt_;
    
    Snapshot* snap;
    SeqRandNumGen randNumGen_; 

  };

}

#endif 
Revision:	1850
Committed:	Wed Feb 20 15:39:39 2013 UTC (12 years, 3 months ago) by gezelter
File size:	3543 byte(s)
Log Message:	Fixed a widespread typo in the license
#	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, 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	#ifndef INTEGRATORS_FLUCTUATINGCHARGELANGEVIN_HPP
44	#define INTEGRATORS_FLUCTUATINGCHARGELANGEVIN_HPP
45
46	#include "flucq/FluctuatingChargePropagator.hpp"
47	#include "math/SeqRandNumGen.hpp"
48
49	namespace OpenMD {
50
51	class FluctuatingChargeLangevin : public FluctuatingChargePropagator {
52	public:
53	FluctuatingChargeLangevin(SimInfo* info);
54
55	RealType getTargetTemp() {
56	return targetTemp_;
57	}
58
59	void setTargetTemp(RealType tt) {
60	targetTemp_ = tt;
61	}
62
63	RealType getDragCoefficient() {
64	return drag_;
65	}
66
67	void setDragCoefficient(RealType drag) {
68	drag_ = drag;
69	}
70
71	int getMaxIterationNumber() {
72	return maxIterNum_;
73	}
74
75	void setMaxIterationNumber(int maxIter) {
76	maxIterNum_ = maxIter;
77	}
78
79	RealType getForceTolerance() {
80	return forceTolerance_;
81	}
82
83	void setForceTolerance(RealType tol) {
84	forceTolerance_ = tol;
85	}
86
87
88	private:
89	virtual void initialize();
90	virtual void moveA();
91	virtual void applyConstraints();
92	virtual void moveB();
93	virtual void updateSizes();
94	virtual RealType calcConservedQuantity();
95
96	int maxIterNum_;
97	RealType forceTolerance_;
98	RealType targetTemp_;
99	RealType drag_;
100	RealType variance_;
101	RealType dt2_;
102	RealType dt_;
103
104	Snapshot* snap;
105	SeqRandNumGen randNumGen_;
106
107	};
108
109	}
110
111	#endif