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# NonbondedForceImpl.h

    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(const NonbondedForce& owner);
    00053     ~NonbondedForceImpl();
    00054     void initialize(ContextImpl& context);
    00055     const NonbondedForce& getOwner() const {
    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();
    00066     void updateParametersInContext(ContextImpl& context);
    00071     static void calcEwaldParameters(const System& system, const NonbondedForce& force, double& alpha, int& kmaxx, int& kmaxy, int& kmaxz);
    00076     static void calcPMEParameters(const System& system, const NonbondedForce& force, double& alpha, int& xsize, int& ysize, int& zsize);
    00081     static double calcDispersionCorrection(const System& system, const NonbondedForce& force);
    00082 private:
    00083     class ErrorFunction;
    00084     class EwaldErrorFunction;
    00085     static int findZero(const ErrorFunction& f, int initialGuess);
    00086     static double evalIntegral(double r, double rs, double rc, double sigma);
    00087     const NonbondedForce& owner;
    00088     Kernel kernel;
    00089 };
    00090
    00091 } // namespace OpenMM
    00092
    00093 #endif /*OPENMM_NONBONDEDFORCEIMPL_H_*/