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36 /*! \libinternal \file
39 * This file contains the definition of a container for force buffers.
44 * \ingroup module_mdtypes
47 #ifndef GMX_MDTYPES_FORCEBUFFERS_H
48 #define GMX_MDTYPES_FORCEBUFFERS_H
52 #include "gromacs/gpu_utils/hostallocator.h"
53 #include "gromacs/math/vectypes.h"
60 class ArrayRefWithPadding;
62 enum class PinningPolicy : int;
64 /*! \libinternal \brief A view of the force buffer
66 * This is used for read and/or write access to the force buffer.
68 class ForceBuffersView
71 //! Constructor, creates a view to \p force
72 ForceBuffersView(const ArrayRefWithPadding<RVec>& force,
73 const ArrayRefWithPadding<RVec>& forceMtsCombined,
74 const bool useForceMtsCombined) :
75 force_(force), forceMtsCombined_(forceMtsCombined), useForceMtsCombined_(useForceMtsCombined)
79 //! Copy constructor deleted to avoid creating non-const from const
80 ForceBuffersView(const ForceBuffersView& o) = delete;
82 //! Move constructor deleted, but could be implemented
83 ForceBuffersView(ForceBuffersView&& o) = delete;
85 ~ForceBuffersView() = default;
87 //! Copy assignment deleted to avoid creating non-const from const
88 ForceBuffersView& operator=(const ForceBuffersView& v) = delete;
90 //! Move assignment, moves the view
91 ForceBuffersView& operator=(ForceBuffersView&& v) = default;
93 //! Returns a const arrayref to the force buffer without padding
94 ArrayRef<const RVec> force() const { return force_.unpaddedConstArrayRef(); }
96 //! Returns an arrayref to the force buffer without padding
97 ArrayRef<RVec> force() { return force_.unpaddedArrayRef(); }
99 //! Returns an ArrayRefWithPadding to the force buffer
100 ArrayRefWithPadding<RVec> forceWithPadding() { return force_; }
102 //! Returns a const arrayref to the MTS force buffer without padding
103 ArrayRef<const RVec> forceMtsCombined() const
105 GMX_ASSERT(useForceMtsCombined_, "Need the MTS buffer");
106 return forceMtsCombined_.unpaddedConstArrayRef();
109 //! Returns an arrayref to the MTS force buffer without padding
110 ArrayRef<RVec> forceMtsCombined()
112 GMX_ASSERT(useForceMtsCombined_, "Need the MTS buffer");
113 return forceMtsCombined_.unpaddedArrayRef();
116 //! Returns an ArrayRefWithPadding to the MTS force buffer
117 ArrayRefWithPadding<RVec> forceMtsCombinedWithPadding()
119 GMX_ASSERT(useForceMtsCombined_, "Need the MTS buffer");
120 return forceMtsCombined_;
125 ArrayRefWithPadding<RVec> force_;
126 //! The force buffer for combined fast and slow forces with MTS
127 ArrayRefWithPadding<RVec> forceMtsCombined_;
128 // GCC 9 complains about unused attribute "unused" as it never warns about unused members,
129 // while clang requires it to avoid -Wunused
130 #pragma GCC diagnostic push
131 #pragma GCC diagnostic ignored "-Wattributes"
132 //! Whether we use forceMtsCombined_
133 gmx_used_in_debug bool useForceMtsCombined_;
134 #pragma GCC diagnostic pop
137 /*! \libinternal \brief Object that holds the force buffers
139 * Contains a normal force buffer and optionally a force buffer for combined fast and slow
140 * forces for use with multiple time stepping.
141 * More buffers can be added when needed. Those should also be added
142 * to ForceBuffersView.
143 * The force buffer (not forceMtsCombined) can be pinned for efficient transfer to/from GPUs.
144 * All access happens through the ForceBuffersView object.
149 //! Constructor, creates an empty force buffer with pinning not active and no MTS force buffer
152 /*! \brief Constructor, with options for using the MTS force buffer and the pinning policy
154 * \param[in] useForceMtsCombined Whether to enable use of the forceMtsCombined buffer
155 * \param[in] pinningPolicy The pinning policy for the force (not MTS) buffer
157 ForceBuffers(bool useForceMtsCombined, PinningPolicy pinningPolicy);
159 //! Copy constructor deleted, but could be implemented
160 ForceBuffers(const ForceBuffers& o) = delete;
162 //! Move constructor deleted, but could be implemented
163 ForceBuffers(ForceBuffers&& o) = delete;
167 //! Copy assignment operator, sets the pinning policy to CannotBePinned
168 ForceBuffers& operator=(ForceBuffers const& o);
170 //! Move assignment operator, deleted but could be implemented
171 ForceBuffers& operator=(ForceBuffers&& o) = delete;
173 //! Returns a const view to the force buffers
174 const ForceBuffersView& view() const { return view_; }
176 //! Returns a view to the force buffer
177 ForceBuffersView& view() { return view_; }
179 //! Resize the force buffer
180 void resize(int numAtoms);
182 /*! \brief Returns the active pinning policy.
186 PinningPolicy pinningPolicy() const;
190 PaddedHostVector<RVec> force_;
191 //! Force buffer with combined fast and slow forces for use with multiple time stepping
192 PaddedHostVector<RVec> forceMtsCombined_;
193 //! The view to the force buffer
194 ForceBuffersView view_;
195 //! Whether we use forceMtsCombined_
196 bool useForceMtsCombined_;