src/integrators/Velocitizer.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 Velocitizer.hpp
 * @author tlin
 * @date 11/14/2004
 * @time 13:25am
 * @version 1.0
 */

#ifndef INTEGRATORS_VELOCITIZER_HPP
#define INTEGRATORS_VELOCITIZER_HPP
#include "brains/SimInfo.hpp"
#include "brains/Thermo.hpp"
#include "math/RandNumGen.hpp"

namespace OpenMD {

  /**
   * @class Velocitizer Velocitizer.hpp "integratos/Velocitizer.hpp"
   * @todo document
   */
  class Velocitizer {
  public:
    Velocitizer(SimInfo* info);
    virtual ~Velocitizer();
        
    void velocitize(RealType temperature);

    void removeComDrift();
    /* 
       Removes center of mass angular momemtum
     */
    void removeAngularDrift();
        
  private:
        
    SimInfo* info_;    
    Thermo thermo;
    RandNumGen* randNumGen_;

  };

}
#endif //INTEGRATORS_VELOCITIZER_HPP
Revision:	1764
Committed:	Tue Jul 3 18:32:27 2012 UTC (12 years, 10 months ago) by gezelter
File size:	2983 byte(s)
Log Message:	Refactored Snapshot and Stats to use the Accumulator classes. Collected a number of methods into Thermo that belonged there.
#	User	Rev	Content
1	gezelter	507	/*
2	gezelter	246	* 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	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	gezelter	246	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	gezelter	246	* 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	gezelter	1390	*
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	gezelter	1665	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	gezelter	246	*/
42
43	gezelter	507	/**
44			* @file Velocitizer.hpp
45			* @author tlin
46			* @date 11/14/2004
47			* @time 13:25am
48			* @version 1.0
49			*/
50	gezelter	246
51			#ifndef INTEGRATORS_VELOCITIZER_HPP
52			#define INTEGRATORS_VELOCITIZER_HPP
53			#include "brains/SimInfo.hpp"
54	gezelter	1764	#include "brains/Thermo.hpp"
55	tim	392	#include "math/RandNumGen.hpp"
56	gezelter	246
57	gezelter	1390	namespace OpenMD {
58	gezelter	246
59	gezelter	507	/**
60			* @class Velocitizer Velocitizer.hpp "integratos/Velocitizer.hpp"
61			* @todo document
62			*/
63			class Velocitizer {
64			public:
65			Velocitizer(SimInfo* info);
66			virtual ~Velocitizer();
67	tim	384
68	tim	963	void velocitize(RealType temperature);
69	gezelter	246
70	gezelter	507	void removeComDrift();
71	chuckv	555	/*
72			Removes center of mass angular momemtum
73			*/
74			void removeAngularDrift();
75	gezelter	246
76	gezelter	507	private:
77	gezelter	246
78	gezelter	1764	SimInfo* info_;
79			Thermo thermo;
80	gezelter	507	RandNumGen* randNumGen_;
81	tim	392
82	gezelter	507	};
83	gezelter	246
84			}
85			#endif //INTEGRATORS_VELOCITIZER_HPP