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MonteCarloBarostatImpl.h
1 #ifndef OPENMM_MONTECARLOBAROSTATIMPL_H_
2 #define OPENMM_MONTECARLOBAROSTATIMPL_H_
3 
4 /* -------------------------------------------------------------------------- *
5  * OpenMM *
6  * -------------------------------------------------------------------------- *
7  * This is part of the OpenMM molecular simulation toolkit originating from *
8  * Simbios, the NIH National Center for Physics-Based Simulation of *
9  * Biological Structures at Stanford, funded under the NIH Roadmap for *
10  * Medical Research, grant U54 GM072970. See https://simtk.org. *
11  * *
12  * Portions copyright (c) 2010 Stanford University and the Authors. *
13  * Authors: Peter Eastman *
14  * Contributors: *
15  * *
16  * Permission is hereby granted, free of charge, to any person obtaining a *
17  * copy of this software and associated documentation files (the "Software"), *
18  * to deal in the Software without restriction, including without limitation *
19  * the rights to use, copy, modify, merge, publish, distribute, sublicense, *
20  * and/or sell copies of the Software, and to permit persons to whom the *
21  * Software is furnished to do so, subject to the following conditions: *
22  * *
23  * The above copyright notice and this permission notice shall be included in *
24  * all copies or substantial portions of the Software. *
25  * *
26  * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
27  * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
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29  * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
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32  * USE OR OTHER DEALINGS IN THE SOFTWARE. *
33  * -------------------------------------------------------------------------- */
34 
35 #include "ForceImpl.h"
36 #include "openmm/MonteCarloBarostat.h"
37 #include "openmm/Kernel.h"
38 #include "sfmt/SFMT.h"
39 #include <string>
40 
41 namespace OpenMM {
42 
47 class MonteCarloBarostatImpl : public ForceImpl {
48 public:
49  MonteCarloBarostatImpl(MonteCarloBarostat& owner);
50  void initialize(ContextImpl& context);
51  MonteCarloBarostat& getOwner() {
52  return owner;
53  }
54  void updateContextState(ContextImpl& context);
55  double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy, int groups) {
56  // This force doesn't apply forces to particles.
57  return 0.0;
58  }
59  std::map<std::string, double> getDefaultParameters();
60  std::vector<std::string> getKernelNames();
61 private:
62  MonteCarloBarostat& owner;
63  int step, numAttempted, numAccepted;
64  double volumeScale;
65  OpenMM_SFMT::SFMT random;
66  Kernel kernel;
67 };
68 
69 } // namespace OpenMM
70 
71 #endif /*OPENMM_MONTECARLOBAROSTATIMPL_H_*/