00001 #ifndef DENSITY_KERNELS_H_ 00002 #define DENSITY_KERNELS_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) 2014 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 <ost/mol/mm/density_force.hh> 00036 #include <openmm/KernelImpl.h> 00037 #include <openmm/Platform.h> 00038 #include <openmm/System.h> 00039 #include <string> 00040 00041 namespace ost{ namespace mol{ namespace mm{ 00042 00046 class CalcDensityForceKernel : public OpenMM::KernelImpl { 00047 public: 00048 static std::string Name() { 00049 return "CalcDensityForce"; 00050 } 00051 CalcDensityForceKernel(std::string name, const OpenMM::Platform& platform) : OpenMM::KernelImpl(name, platform) { 00052 } 00059 virtual void initialize(const OpenMM::System& system, const DensityForce& force) = 0; 00068 virtual double execute(OpenMM::ContextImpl& context, bool includeForces, bool includeEnergy) = 0; 00075 virtual void copyParametersToContext(OpenMM::ContextImpl& context, const DensityForce& force) = 0; 00076 }; 00077 00078 }}} //ns 00079 00080 #endif /*DENSITY_KERNELS_H_*/