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CustomGBForceImpl.h
1 #ifndef OPENMM_CUSTOMGBFORCEIMPL_H_
2 #define OPENMM_CUSTOMGBFORCEIMPL_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) 2008-2012 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, *
28  * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
29  * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
30  * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
31  * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
32  * USE OR OTHER DEALINGS IN THE SOFTWARE. *
33  * -------------------------------------------------------------------------- */
34 
35 #include "ForceImpl.h"
36 #include "openmm/CustomGBForce.h"
37 #include "openmm/Kernel.h"
38 #include <utility>
39 #include <map>
40 #include <string>
41 
42 namespace OpenMM {
43 
48 class CustomGBForceImpl : public ForceImpl {
49 public:
50  CustomGBForceImpl(const CustomGBForce& owner);
51  ~CustomGBForceImpl();
52  void initialize(ContextImpl& context);
53  const CustomGBForce& getOwner() const {
54  return owner;
55  }
56  void updateContextState(ContextImpl& context) {
57  // This force field doesn't update the state directly.
58  }
59  double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy, int groups);
60  std::map<std::string, double> getDefaultParameters();
61  std::vector<std::string> getKernelNames();
62  void updateParametersInContext(ContextImpl& context);
63 private:
64  const CustomGBForce& owner;
65  Kernel kernel;
66 };
67 
68 } // namespace OpenMM
69 
70 #endif /*OPENMM_CUSTOMGBFORCEIMPL_H_*/