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NonbondedForceImpl.h
1 #ifndef OPENMM_NONBONDEDFORCEIMPL_H_
2 #define OPENMM_NONBONDEDFORCEIMPL_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"), *
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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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29  * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
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33  * -------------------------------------------------------------------------- */
34 
35 #include "ForceImpl.h"
36 #include "openmm/NonbondedForce.h"
37 #include "openmm/Kernel.h"
38 #include <utility>
39 #include <set>
40 #include <string>
41 
42 namespace OpenMM {
43 
44 class System;
45 
50 class OPENMM_EXPORT NonbondedForceImpl : public ForceImpl {
51 public:
54  void initialize(ContextImpl& context);
56  return owner;
57  }
59  // This force field doesn't update the state directly.
60  }
61  double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy, int groups);
62  std::map<std::string, double> getDefaultParameters() {
63  return std::map<std::string, double>(); // This force field doesn't define any parameters.
64  }
65  std::vector<std::string> getKernelNames();
66  void updateParametersInContext(ContextImpl& context);
71  static void calcEwaldParameters(const System& system, const NonbondedForce& force, double& alpha, int& kmaxx, int& kmaxy, int& kmaxz);
76  static void calcPMEParameters(const System& system, const NonbondedForce& force, double& alpha, int& xsize, int& ysize, int& zsize);
81  static double calcDispersionCorrection(const System& system, const NonbondedForce& force);
82 private:
83  class ErrorFunction;
84  class EwaldErrorFunction;
85  static int findZero(const ErrorFunction& f, int initialGuess);
86  NonbondedForce& owner;
87  Kernel kernel;
88 };
89 
90 } // namespace OpenMM
91 
92 #endif /*OPENMM_NONBONDEDFORCEIMPL_H_*/