src/flucq/FluctuatingChargePropagator.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).
 */
 
#ifndef INTEGRATORS_FLUCTUATINGCHARGEPROPAGATOR_HPP
#define INTEGRATORS_FLUCTUATINGCHARGEPROPAGATOR_HPP

#include "brains/SimInfo.hpp"
#include "brains/ForceManager.hpp"
#include "flucq/FluctuatingChargeConstraints.hpp"

namespace OpenMD {

  /**
   * @class FluctuatingChargePropagator
   * @brief abstract class for propagating fluctuating charge variables
   */
  class FluctuatingChargePropagator {
  public:
    FluctuatingChargePropagator(SimInfo* info);
    virtual ~FluctuatingChargePropagator(){ }
    virtual void initialize();
    virtual void updateSizes() = 0;
    virtual void moveA() = 0;
    virtual void applyConstraints();
    virtual void moveB() = 0;
    virtual void setForceManager(ForceManager* forceMan);

  protected:
    FluctuatingChargeParameters* fqParams_;
    FluctuatingChargeConstraints* fqConstraints_;
    SimInfo* info_;
    ForceManager* forceMan_;
    bool hasFlucQ_;
    
  };
}
#endif
Revision:	1760
Committed:	Thu Jun 21 19:26:46 2012 UTC (12 years, 11 months ago) by gezelter
File size:	3108 byte(s)
Log Message:	Some bugfixes (CholeskyDecomposition), more work on fluctuating charges, migrating stats stuff into frameData
#	User	Rev	Content
1	gezelter	1716	/*
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			#ifndef INTEGRATORS_FLUCTUATINGCHARGEPROPAGATOR_HPP
44			#define INTEGRATORS_FLUCTUATINGCHARGEPROPAGATOR_HPP
45
46			#include "brains/SimInfo.hpp"
47	gezelter	1739	#include "brains/ForceManager.hpp"
48			#include "flucq/FluctuatingChargeConstraints.hpp"
49	gezelter	1716
50			namespace OpenMD {
51
52			/**
53			* @class FluctuatingChargePropagator
54			* @brief abstract class for propagating fluctuating charge variables
55			*/
56			class FluctuatingChargePropagator {
57			public:
58	gezelter	1760	FluctuatingChargePropagator(SimInfo* info);
59	gezelter	1716	virtual ~FluctuatingChargePropagator(){ }
60	gezelter	1739	virtual void initialize();
61	gezelter	1718	virtual void updateSizes() = 0;
62	gezelter	1716	virtual void moveA() = 0;
63	gezelter	1718	virtual void applyConstraints();
64	gezelter	1716	virtual void moveB() = 0;
65	gezelter	1760	virtual void setForceManager(ForceManager* forceMan);
66	gezelter	1716
67			protected:
68	gezelter	1739	FluctuatingChargeParameters* fqParams_;
69			FluctuatingChargeConstraints* fqConstraints_;
70	gezelter	1716	SimInfo* info_;
71	gezelter	1739	ForceManager* forceMan_;
72	gezelter	1716	bool hasFlucQ_;
73	gezelter	1739
74	gezelter	1716	};
75			}
76			#endif