#ifndef OPENMM_CPU_PME_KERNELS_H_ #define OPENMM_CPU_PME_KERNELS_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 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 "internal/windowsExportPme.h" #include "openmm/kernels.h" #include "openmm/Vec3.h" #include #include #include namespace OpenMM { /** */ class OPENMM_EXPORT_PME CpuCalcPmeReciprocalForceKernel : public CalcPmeReciprocalForceKernel { public: class ThreadData; CpuCalcPmeReciprocalForceKernel(std::string name, const Platform& platform) : CalcPmeReciprocalForceKernel(name, platform), hasCreatedPlan(false), isDeleted(false), realGrid(NULL), complexGrid(NULL) { } void initialize(int gridx, int gridy, int gridz, int numParticles, double alpha); ~CpuCalcPmeReciprocalForceKernel(); void beginComputation(IO& io, Vec3 periodicBoxSize, bool includeEnergy); double finishComputation(IO& io); void runThread(int index); static bool isProcessorSupported(); private: void threadWait(); void advanceThreads(); static bool hasInitializedThreads; static int numThreads; int gridx, gridy, gridz, numParticles; double alpha; bool hasCreatedPlan, isFinished, isDeleted; std::vector force; std::vector bsplineModuli[3]; std::vector recipEterm; Vec3 lastBoxSize; float* realGrid; fftwf_complex* complexGrid; fftwf_plan forwardFFT, backwardFFT; int waitCount; pthread_cond_t startCondition, endCondition; pthread_cond_t mainThreadStartCondition, mainThreadEndCondition; pthread_mutex_t lock; pthread_t mainThread; std::vector thread; std::vector threadData; // The following variables are used to store information about the calculation currently being performed. IO* io; float energy; float* posq; Vec3 periodicBoxSize; bool includeEnergy; }; } // namespace OpenMM #endif /*OPENMM_CPU_PME_KERNELS_H_*/