00001 #ifndef OPENMM_NONBONDEDFORCEIMPL_H_ 00002 #define OPENMM_NONBONDEDFORCEIMPL_H_ 00003 00004 /* -------------------------------------------------------------------------- * 00005 * OpenMM * 00006 * -------------------------------------------------------------------------- * 00007 * This is part of the OpenMM molecular simulation toolkit originating from * 00008 * Simbios, the NIH National Center for Physics-Based Simulation of * 00009 * Biological Structures at Stanford, funded under the NIH Roadmap for * 00010 * Medical Research, grant U54 GM072970. See https://simtk.org. * 00011 * * 00012 * Portions copyright (c) 2008-2010 Stanford University and the Authors. * 00013 * Authors: Peter Eastman * 00014 * Contributors: * 00015 * * 00016 * Permission is hereby granted, free of charge, to any person obtaining a * 00017 * copy of this software and associated documentation files (the "Software"), * 00018 * to deal in the Software without restriction, including without limitation * 00019 * the rights to use, copy, modify, merge, publish, distribute, sublicense, * 00020 * and/or sell copies of the Software, and to permit persons to whom the * 00021 * Software is furnished to do so, subject to the following conditions: * 00022 * * 00023 * The above copyright notice and this permission notice shall be included in * 00024 * all copies or substantial portions of the Software. * 00025 * * 00026 * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR * 00027 * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, * 00028 * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL * 00029 * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, * 00030 * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR * 00031 * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE * 00032 * USE OR OTHER DEALINGS IN THE SOFTWARE. * 00033 * -------------------------------------------------------------------------- */ 00034 00035 #include "ForceImpl.h" 00036 #include "openmm/NonbondedForce.h" 00037 #include "openmm/Kernel.h" 00038 #include <utility> 00039 #include <set> 00040 #include <string> 00041 00042 namespace OpenMM { 00043 00044 class System; 00045 00050 class OPENMM_EXPORT NonbondedForceImpl : public ForceImpl { 00051 public: 00052 NonbondedForceImpl(NonbondedForce& owner); 00053 ~NonbondedForceImpl(); 00054 void initialize(ContextImpl& context); 00055 NonbondedForce& getOwner() { 00056 return owner; 00057 } 00058 void updateContextState(ContextImpl& context) { 00059 // This force field doesn't update the state directly. 00060 } 00061 double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy, int groups); 00062 std::map<std::string, double> getDefaultParameters() { 00063 return std::map<std::string, double>(); // This force field doesn't define any parameters. 00064 } 00065 std::vector<std::string> getKernelNames(); 00070 static void calcEwaldParameters(const System& system, const NonbondedForce& force, double& alpha, int& kmaxx, int& kmaxy, int& kmaxz); 00075 static void calcPMEParameters(const System& system, const NonbondedForce& force, double& alpha, int& xsize, int& ysize, int& zsize); 00080 static double calcDispersionCorrection(const System& system, const NonbondedForce& force); 00081 private: 00082 class ErrorFunction; 00083 class EwaldErrorFunction; 00084 static int findZero(const ErrorFunction& f, int initialGuess); 00085 NonbondedForce& owner; 00086 Kernel kernel; 00087 }; 00088 00089 } // namespace OpenMM 00090 00091 #endif /*OPENMM_NONBONDEDFORCEIMPL_H_*/