#ifndef OPENMM_COMPUTEARRAY_H_ #define OPENMM_COMPUTEARRAY_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) 2019 Stanford University and the Authors. * * Authors: Peter Eastman * * Contributors: * * * * This program is free software: you can redistribute it and/or modify * * it under the terms of the GNU Lesser General Public License as published * * by the Free Software Foundation, either version 3 of the License, or * * (at your option) any later version. * * * * This program is distributed in the hope that it will be useful, * * but WITHOUT ANY WARRANTY; without even the implied warranty of * * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * * GNU Lesser General Public License for more details. * * * * You should have received a copy of the GNU Lesser General Public License * * along with this program. If not, see . * * -------------------------------------------------------------------------- */ #include "openmm/common/ArrayInterface.h" namespace OpenMM { /** * This is an implementation of ArrayInterface that acts as a wrapper around a platform-specific * array implementation (typically CudaArray or OpenCLArray). This class can be used in code that * is not platform-specific, and an appropriate implementation array is created automatically * based on the ComputeContext. */ class OPENMM_EXPORT_COMMON ComputeArray : public ArrayInterface { public: /** * Create an uninitialized ComputeArray object. It cannot be used until initialize() is called on it. */ ComputeArray(); /** * Release all resources allocated by this object. */ ~ComputeArray(); /** * Get the internal array this object is wrapping. */ ArrayInterface& getArray(); /** * Initialize this array. * * @param context the context for which to create the array * @param size the number of elements in the array * @param elementSize the size of each element in bytes * @param name the name of the array */ void initialize(ComputeContext& context, int size, int elementSize, const std::string& name); /** * Initialize this object. The template argument is the data type of each array element. * * @param context the context for which to create the array * @param size the number of elements in the array * @param name the name of the array */ template void initialize(ComputeContext& context, int size, const std::string& name) { initialize(context, size, sizeof(T), name); } /** * Recreate the internal storage to have a different size. */ void resize(int size); /** * Get whether this array has been initialized. */ bool isInitialized() const; /** * Get the number of elements in the array. */ int getSize() const; /** * Get the size of each element in bytes. */ int getElementSize() const; /** * Get the name of the array. */ const std::string& getName() const; /** * Get the context this array belongs to. */ ComputeContext& getContext(); /** * Copy the values in a vector to the Buffer. */ template void upload(const std::vector& data, bool convert=false) { ArrayInterface::upload(data, convert); } /** * Copy the values in the Buffer to a vector. */ template void download(std::vector& data) const { ArrayInterface::download(data); } /** * Copy the values from host memory to the array. * * @param data the data to copy * @param blocking if true, this call will block until the transfer is complete. Subclasses often * have restrictions on non-blocking copies, such as that the source data must be * in page-locked memory. */ void upload(const void* data, bool blocking=true); /** * Copy the values in the array to host memory. * * @param data the destination to copy the value to * @param blocking if true, this call will block until the transfer is complete. Subclasses often * have restrictions on non-blocking copies, such as that the destination must be * in page-locked memory. */ void download(void* data, bool blocking=true) const; /** * Copy the values in this array to a second array. * * @param dest the destination array to copy to */ void copyTo(ArrayInterface& dest) const; private: ArrayInterface* impl; }; } // namespace OpenMM #endif /*OPENMM_COMPUTEARRAY_H_*/