#ifndef OPENMM_ARRAYINTERFACE_H_ #define OPENMM_ARRAYINTERFACE_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/OpenMMException.h" #include "openmm/common/windowsExportCommon.h" #include namespace OpenMM { class ComputeContext; /** * This abstract class defines the interface for arrays stored on a computing device. */ class OPENMM_EXPORT_COMMON ArrayInterface { public: virtual ~ArrayInterface() { } /** * 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 */ virtual void initialize(ComputeContext& context, int size, int elementSize, const std::string& name) = 0; /** * 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. */ virtual void resize(int size) = 0; /** * Get whether this array has been initialized. */ virtual bool isInitialized() const = 0; /** * Get the number of elements in the array. */ virtual int getSize() const = 0; /** * Get the size of each element in bytes. */ virtual int getElementSize() const = 0; /** * Get the name of the array. */ virtual const std::string& getName() const = 0; /** * Get the context this array belongs to. */ virtual ComputeContext& getContext() = 0; /** * Copy the values in a vector to the device memory. * * @param data the data in host memory to copy * @param convert if true, automatic conversions between single and double * precision will be performed as necessary */ template void upload(const std::vector& data, bool convert=false) { if (convert && data.size() == getSize() && sizeof(T) != getElementSize()) { if (sizeof(T) == 2*getElementSize()) { // Convert values from double to single precision. const double* d = reinterpret_cast(&data[0]); std::vector v(getElementSize()*getSize()/sizeof(float)); for (int i = 0; i < v.size(); i++) v[i] = (float) d[i]; upload(&v[0], true); return; } if (2*sizeof(T) == getElementSize()) { // Convert values from single to double precision. const float* d = reinterpret_cast(&data[0]); std::vector v(getElementSize()*getSize()/sizeof(double)); for (int i = 0; i < v.size(); i++) v[i] = (double) d[i]; upload(&v[0], true); return; } } if (sizeof(T) != getElementSize() || data.size() != getSize()) throw OpenMMException("Error uploading array "+getName()+": The specified vector does not match the size of the array"); upload(&data[0], true); } /** * Copy the values in the array to a vector. */ template void download(std::vector& data) const { if (sizeof(T) != getElementSize()) throw OpenMMException("Error downloading array "+getName()+": The specified vector has the wrong element size"); if (data.size() != getSize()) data.resize(getSize()); download(&data[0], true); } /** * 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. */ virtual void upload(const void* data, bool blocking=true) = 0; /** * 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. */ virtual void download(void* data, bool blocking=true) const = 0; /** * Copy the values in this array to a second array. * * @param dest the destination array to copy to */ virtual void copyTo(ArrayInterface& dest) const = 0; }; } // namespace OpenMM #endif /*OPENMM_ARRAYINTERFACE_H_*/