src/restraints/RestraintForceManager.hpp

/*
 * Copyright (c) 2009 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]  Vardeman & Gezelter, in progress (2009).                        
 */
 
#ifndef RESTRAINTS_RESTRAINTFORCEMANAGER_HPP
#define RESTRAINTS_RESTRAINTFORCEMANAGER_HPP

#include <vector>
#include "brains/ForceManager.hpp"
#include "restraints/Restraint.hpp"
#include "io/RestWriter.hpp"

namespace OpenMD {

  class RestraintForceManager : public ForceManager {
  public:
    RestraintForceManager(SimInfo* info);
    ~RestraintForceManager();

    virtual void init();
    virtual void calcForces(bool needPotential, bool needStress);

    RealType doRestraints(RealType scalingFactor);
    RealType getUnscaledPotential() { return unscaledPotential_; }
    

  private:
    std::vector<Restraint*> restraints_; 
    std::vector<Molecule*> restrainedMols_;
    std::vector<StuntDouble*> restrainedObjs_;
    RealType unscaledPotential_;

    std::vector<std::map<int, Restraint::RealPair> > restInfo_;
    std::string restOutput_;
    RealType currRestTime_;
    RealType restTime_;
    RestWriter* restOut;
    Snapshot* currSnapshot_;

  };

}
#endif 
Revision:	1390
Committed:	Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
Original Path:	*trunk/src/restraints/RestraintForceManager.hpp*
File size:	3094 byte(s)
Log Message:	Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
#	User	Rev	Content
1	cli2	1360	/*
2			* Copyright (c) 2009 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	cli2	1360	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	cli2	1360	* 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			* [4] Vardeman & Gezelter, in progress (2009).
40	cli2	1360	*/
41
42			#ifndef RESTRAINTS_RESTRAINTFORCEMANAGER_HPP
43			#define RESTRAINTS_RESTRAINTFORCEMANAGER_HPP
44
45			#include <vector>
46			#include "brains/ForceManager.hpp"
47			#include "restraints/Restraint.hpp"
48			#include "io/RestWriter.hpp"
49
50	gezelter	1390	namespace OpenMD {
51	cli2	1360
52			class RestraintForceManager : public ForceManager {
53			public:
54			RestraintForceManager(SimInfo* info);
55			~RestraintForceManager();
56
57			virtual void init();
58			virtual void calcForces(bool needPotential, bool needStress);
59
60			RealType doRestraints(RealType scalingFactor);
61			RealType getUnscaledPotential() { return unscaledPotential_; }
62
63
64			private:
65			std::vector<Restraint*> restraints_;
66			std::vector<Molecule*> restrainedMols_;
67			std::vector<StuntDouble*> restrainedObjs_;
68			RealType unscaledPotential_;
69
70			std::vector<std::map<int, Restraint::RealPair> > restInfo_;
71			std::string restOutput_;
72			RealType currRestTime_;
73			RealType restTime_;
74			RestWriter* restOut;
75			Snapshot* currSnapshot_;
76
77			};
78
79			}
80			#endif