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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
50 #include "gromacs/gpu_utils/hostallocator.h"
51 #include "gromacs/math/arrayrefwithpadding.h"
52 #include "gromacs/math/vectypes.h"
53 #include "gromacs/utility/arrayref.h"
54 #include "gromacs/utility/classhelpers.h"
59 enum class PinningPolicy : int;
61 /*! \libinternal \brief A view of the force buffer
63 * This is used for read and/or write access to the force buffer.
65 class ForceBuffersView
68 //! Constructor, creates a view to \p force
69 ForceBuffersView(const ArrayRefWithPadding<RVec>& force) : force_(force) {}
71 //! Copy constructor deleted to avoid creating non-const from const
72 ForceBuffersView(const ForceBuffersView& o) = delete;
74 //! Move constructor deleted, but could be implemented
75 ForceBuffersView(ForceBuffersView&& o) = delete;
77 ~ForceBuffersView() = default;
79 //! Copy assignment deleted to avoid creating non-const from const
80 ForceBuffersView& operator=(const ForceBuffersView& v) = delete;
82 //! Move assignment, moves the view
83 ForceBuffersView& operator=(ForceBuffersView&& v) = default;
85 //! Returns a const arrayref to the force buffer without padding
86 ArrayRef<const RVec> force() const { return force_.unpaddedConstArrayRef(); }
88 //! Returns an arrayref to the force buffer without padding
89 ArrayRef<RVec> force() { return force_.unpaddedArrayRef(); }
91 //! Returns an ArrayRefWithPadding to the force buffer
92 ArrayRefWithPadding<RVec> forceWithPadding() { return force_; }
96 ArrayRefWithPadding<RVec> force_;
99 /*! \libinternal \brief Object that holds the force buffers
101 * More buffers can be added when needed. Those should also be added
102 * to ForceBuffersView.
103 * Can be pinned for efficient transfer to/from GPUs.
104 * All access happens through the ForceBuffersView object.
109 //! Constructor, creates an empty force buffer with pinning not active
110 ForceBuffers(PinningPolicy pinningPolicy = PinningPolicy::CannotBePinned);
112 //! Copy constructor deleted, but could be implemented
113 ForceBuffers(const ForceBuffers& o) = delete;
115 //! Move constructor deleted, but could be implemented
116 ForceBuffers(ForceBuffers&& o) = delete;
120 //! Copy assignment operator, sets the pinning policy to CannotBePinned
121 ForceBuffers& operator=(ForceBuffers const& o);
123 //! Move assignment operator, deleted but could be implemented
124 ForceBuffers& operator=(ForceBuffers&& o) = delete;
126 //! Returns a const view to the force buffers
127 const ForceBuffersView& view() const { return view_; }
129 //! Returns a view to the force buffer
130 ForceBuffersView& view() { return view_; }
132 //! Resize the force buffer
133 void resize(int numAtoms);
135 /*! \brief Returns the active pinning policy.
139 PinningPolicy pinningPolicy() const;
143 PaddedHostVector<RVec> force_;
144 //! The view to the force buffer
145 ForceBuffersView view_;