src/restraints/ThermoIntegrationForceManager.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. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. 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.
 */
 
#ifndef RESTRAINTS_THERMOINTEGRATIONFORCEMANAGER_HPP
#define RESTRAINTS_THERMOINTEGRATIONFORCEMANAGER_HPP
#include <list>
#include <string>
#include <vector>
#include "brains/ForceManager.hpp"
#include "restraints/Restraints.hpp"

namespace oopse {
  
  class ThermoIntegrationForceManager : public ForceManager {
    
  public:
    ThermoIntegrationForceManager(SimInfo* info);
    ~ThermoIntegrationForceManager();
    
    virtual void calcForces(bool needPotential, bool needStress);
    
  private:
    Globals* simParam;
    Restraints* restraint_;
    Snapshot* currSnapshot_;

    double tIntLambda_;
    double tIntK_;
    double factor_;
    double lrPot_;
    double vHarm_;
  };
  
}
#endif 
Revision:	417
Committed:	Thu Mar 10 15:10:24 2005 UTC (20 years, 7 months ago) by chrisfen
File size:	2781 byte(s)
Log Message:	First commit of the new restraints code
#	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. Acknowledgement of the program authors must be made in any
10	* publication of scientific results based in part on use of the
11	* program. An acceptable form of acknowledgement is citation of
12	* the article in which the program was described (Matthew
13	* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	* Parallel Simulation Engine for Molecular Dynamics,"
16	* J. Comput. Chem. 26, pp. 252-271 (2005))
17	*
18	* 2. Redistributions of source code must retain the above copyright
19	* notice, this list of conditions and the following disclaimer.
20	*
21	* 3. Redistributions in binary form must reproduce the above copyright
22	* notice, this list of conditions and the following disclaimer in the
23	* documentation and/or other materials provided with the
24	* distribution.
25	*
26	* This software is provided "AS IS," without a warranty of any
27	* kind. All express or implied conditions, representations and
28	* warranties, including any implied warranty of merchantability,
29	* fitness for a particular purpose or non-infringement, are hereby
30	* excluded. The University of Notre Dame and its licensors shall not
31	* be liable for any damages suffered by licensee as a result of
32	* using, modifying or distributing the software or its
33	* derivatives. In no event will the University of Notre Dame or its
34	* licensors be liable for any lost revenue, profit or data, or for
35	* direct, indirect, special, consequential, incidental or punitive
36	* damages, however caused and regardless of the theory of liability,
37	* arising out of the use of or inability to use software, even if the
38	* University of Notre Dame has been advised of the possibility of
39	* such damages.
40	*/
41
42	#ifndef RESTRAINTS_THERMOINTEGRATIONFORCEMANAGER_HPP
43	#define RESTRAINTS_THERMOINTEGRATIONFORCEMANAGER_HPP
44	#include <list>
45	#include <string>
46	#include <vector>
47	#include "brains/ForceManager.hpp"
48	#include "restraints/Restraints.hpp"
49
50	namespace oopse {
51
52	class ThermoIntegrationForceManager : public ForceManager {
53
54	public:
55	ThermoIntegrationForceManager(SimInfo* info);
56	~ThermoIntegrationForceManager();
57
58	virtual void calcForces(bool needPotential, bool needStress);
59
60	private:
61	Globals* simParam;
62	Restraints* restraint_;
63	Snapshot* currSnapshot_;
64
65	double tIntLambda_;
66	double tIntK_;
67	double factor_;
68	double lrPot_;
69	double vHarm_;
70	};
71
72	}
73	#endif