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root/OpenMD/trunk/src/restraints/ThermoIntegrationForceManager.hpp
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Comparing trunk/src/restraints/ThermoIntegrationForceManager.hpp (file contents):
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC vs.
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC

# Line 6 | Line 6
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
9 > * 1. Redistributions of source code must retain the above copyright
10   *    notice, this list of conditions and the following disclaimer.
11   *
12 < * 3. Redistributions in binary form must reproduce the above copyright
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.
# Line 37 | Line 28
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]  Vardeman & Gezelter, in progress (2009).                        
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"
44  
45 < namespace oopse {
45 > #include "restraints/RestraintForceManager.hpp"
46 >
47 > namespace OpenMD {
48    
49 <  class ThermoIntegrationForceManager : public ForceManager {
49 >  class ThermoIntegrationForceManager : public RestraintForceManager {
50      
51    public:
52      ThermoIntegrationForceManager(SimInfo* info);
# Line 59 | Line 56 | namespace oopse {
56      
57    private:
58      Globals* simParam;
62 –    Restraints* restraint_;
59      Snapshot* currSnapshot_;
60  
61      RealType tIntLambda_;

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