#ifndef OPENMM_CPUPLATFORM_H_ #define OPENMM_CPUPLATFORM_H_ /* -------------------------------------------------------------------------- * * OpenMM * * -------------------------------------------------------------------------- * * This is part of the OpenMM molecular simulation toolkit originating from * * Simbios, the NIH National Center for Physics-Based Simulation of * * Biological Structures at Stanford, funded under the NIH Roadmap for * * Medical Research, grant U54 GM072970. See https://simtk.org. * * * * Portions copyright (c) 2013-2018 Stanford University and the Authors. * * Authors: Peter Eastman * * Contributors: * * * * Permission is hereby granted, free of charge, to any person obtaining a * * copy of this software and associated documentation files (the "Software"), * * to deal in the Software without restriction, including without limitation * * the rights to use, copy, modify, merge, publish, distribute, sublicense, * * and/or sell copies of the Software, and to permit persons to whom the * * Software is furnished to do so, subject to the following conditions: * * * * The above copyright notice and this permission notice shall be included in * * all copies or substantial portions of the Software. * * * * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR * * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, * * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL * * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, * * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR * * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE * * USE OR OTHER DEALINGS IN THE SOFTWARE. * * -------------------------------------------------------------------------- */ #include "AlignedArray.h" #include "CpuRandom.h" #include "CpuNeighborList.h" #include "ReferencePlatform.h" #include "openmm/internal/ContextImpl.h" #include "openmm/internal/ThreadPool.h" #include "windowsExportCpu.h" #include namespace OpenMM { /** * This Platform subclass uses CPU implementations of the OpenMM kernels. */ class OPENMM_EXPORT_CPU CpuPlatform : public ReferencePlatform { public: class PlatformData; CpuPlatform(); const std::string& getName() const { static const std::string name = "CPU"; return name; } double getSpeed() const; const std::string& getPropertyValue(const Context& context, const std::string& property) const; bool supportsDoublePrecision() const; static bool isProcessorSupported(); void contextCreated(ContextImpl& context, const std::map& properties) const; void contextDestroyed(ContextImpl& context) const; /** * This is the name of the parameter for selecting the number of threads to use. */ static const std::string& CpuThreads() { static const std::string key = "Threads"; return key; } /** * This is the name of the parameter for requesting that force computations be deterministic. Setting * this to "true" DOES NOT GUARANTEE that the forces will actually be fully deterministic, but it does * try to reduce the variation in them at the cost of a small loss in performance. */ static const std::string& CpuDeterministicForces() { static const std::string key = "DeterministicForces"; return key; } /** * We cannot use the standard mechanism for platform data, because that is already used by the superclass. * Instead, we maintain a table of ContextImpls to PlatformDatas. */ static PlatformData& getPlatformData(ContextImpl& context); static const PlatformData& getPlatformData(const ContextImpl& context); private: static std::map contextData; }; class CpuPlatform::PlatformData { public: PlatformData(int numParticles, int numThreads, bool deterministicForces); ~PlatformData(); void requestNeighborList(double cutoffDistance, double padding, bool useExclusions, const std::vector >& exclusionList); int requestPosqIndex(); AlignedArray posq; std::vector > threadForce; ThreadPool threads; bool isPeriodic; CpuRandom random; std::map propertyValues; CpuNeighborList* neighborList; double cutoff, paddedCutoff; bool anyExclusions, deterministicForces; int currentPosqIndex, nextPosqIndex; std::vector > exclusions; }; } // namespace OpenMM #endif /*OPENMM_CPUPLATFORM_H_*/