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AndersenThermostatImpl.h
1 #ifndef OPENMM_ANDERSENTHERMOSTATIMPL_H_
2 #define OPENMM_ANDERSENTHERMOSTATIMPL_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) 2008-2010 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 *
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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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32  * USE OR OTHER DEALINGS IN THE SOFTWARE. *
33  * -------------------------------------------------------------------------- */
34 
35 #include "ForceImpl.h"
36 #include "openmm/AndersenThermostat.h"
37 #include "openmm/Kernel.h"
38 #include <string>
39 
40 namespace OpenMM {
41 
42 class System;
43 
48 class OPENMM_EXPORT AndersenThermostatImpl : public ForceImpl {
49 public:
51  void initialize(ContextImpl& context);
52  const AndersenThermostat& getOwner() const {
53  return owner;
54  }
55  void updateContextState(ContextImpl& context);
56  double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy, int groups) {
57  // This force doesn't apply forces to particles.
58  return 0.0;
59  }
60  std::map<std::string, double> getDefaultParameters();
61  std::vector<std::string> getKernelNames();
66  static std::vector<std::vector<int> > calcParticleGroups(const System& system);
67 private:
68  static void tagParticlesInGroup(int particle, int group, std::vector<int>& particleGroup, std::vector<std::vector<int> >& particleConstraints);
69  const AndersenThermostat& owner;
70  Kernel kernel;
71 };
72 
73 } // namespace OpenMM
74 
75 #endif /*OPENMM_ANDERSENTHERMOSTATIMPL_H_*/