src/optimization/PotentialEnergyObjectiveFunction.hpp

/*
 * Copyright (c) 2012 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 OPTIMIZATION_POTENTIALENERGYOBJECTIVEFUNCTION_HPP
#define OPTIMIZATION_POTENTIALENERGYOBJECTIVEFUNCTION_HPP

#include "optimization/ObjectiveFunction.hpp"
#include "brains/ForceManager.hpp"
#include "brains/Thermo.hpp"
#include "constraints/Rattle.hpp"

using namespace QuantLib;
namespace OpenMD {
  class PotentialEnergyObjectiveFunction : public ObjectiveFunction {
    
  public:
    PotentialEnergyObjectiveFunction(SimInfo* info, ForceManager* forceMan);

    RealType value(const DynamicVector<RealType>& x);
    void gradient(DynamicVector<RealType>& grad, const DynamicVector<RealType>& x);
    RealType valueAndGradient(DynamicVector<RealType>& grad, const DynamicVector<RealType>& x);

    DynamicVector<RealType> setInitialCoords();

  private:
    // transform minimization coordinates into cartesian and
    // rotational coordinates
    void setCoor(const DynamicVector<RealType> &x) const;
    // transform cartesian and rotational coordinates into minimization
    // coordinates 
    void getGrad(DynamicVector<RealType> &grad);

    SimInfo* info_;
    ForceManager* forceMan_;
    Rattle* rattle_;
    Thermo thermo;
    bool usingRattle_;
  };
}
#endif
Revision:	1741
Committed:	Tue Jun 5 18:02:44 2012 UTC (12 years, 10 months ago) by gezelter
File size:	3364 byte(s)
Log Message:	Adding initial import of optimization library
#	User	Rev	Content
1	gezelter	1741	/*
2			* Copyright (c) 2012 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 OPTIMIZATION_POTENTIALENERGYOBJECTIVEFUNCTION_HPP
44			#define OPTIMIZATION_POTENTIALENERGYOBJECTIVEFUNCTION_HPP
45
46			#include "optimization/ObjectiveFunction.hpp"
47			#include "brains/ForceManager.hpp"
48			#include "brains/Thermo.hpp"
49			#include "constraints/Rattle.hpp"
50
51			using namespace QuantLib;
52			namespace OpenMD {
53			class PotentialEnergyObjectiveFunction : public ObjectiveFunction {
54
55			public:
56			PotentialEnergyObjectiveFunction(SimInfo* info, ForceManager* forceMan);
57
58			RealType value(const DynamicVector<RealType>& x);
59			void gradient(DynamicVector<RealType>& grad, const DynamicVector<RealType>& x);
60			RealType valueAndGradient(DynamicVector<RealType>& grad, const DynamicVector<RealType>& x);
61
62			DynamicVector<RealType> setInitialCoords();
63
64			private:
65			// transform minimization coordinates into cartesian and
66			// rotational coordinates
67			void setCoor(const DynamicVector<RealType> &x) const;
68			// transform cartesian and rotational coordinates into minimization
69			// coordinates
70			void getGrad(DynamicVector<RealType> &grad);
71
72			SimInfo* info_;
73			ForceManager* forceMan_;
74			Rattle* rattle_;
75			Thermo thermo;
76			bool usingRattle_;
77			};
78			}
79			#endif