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37 #ifndef GMX_MDLIB_MDATOMS_H
38 #define GMX_MDLIB_MDATOMS_H
45 #include "gromacs/gpu_utils/hostallocator.h"
46 #include "gromacs/mdtypes/mdatom.h"
47 #include "gromacs/utility/basedefinitions.h"
48 #include "gromacs/utility/real.h"
49 #include "gromacs/utility/unique_cptr.h"
58 * \brief Contains a C-style t_mdatoms while managing some of its
59 * memory with C++ vectors with allocators.
61 * The group-scheme kernels need to use a plain C-style t_mdatoms, so
62 * this type combines that with the memory management needed for
63 * efficient PME on GPU transfers.
65 * \todo Refactor this class and rename MDAtoms once the group scheme
69 //! C-style mdatoms struct.
70 unique_cptr<t_mdatoms> mdatoms_;
71 //! Memory for chargeA that can be set up for efficient GPU transfer.
72 gmx::PaddedHostVector<real> chargeA_;
74 // TODO make this private
80 return mdatoms_.get();
83 const t_mdatoms *mdatoms() const
85 return mdatoms_.get();
87 /*! \brief Resizes memory.
89 * \throws std::bad_alloc If out of memory.
91 void resize(int newSize);
92 /*! \brief Reserves memory.
94 * \throws std::bad_alloc If out of memory.
96 void reserve(int newCapacity);
98 friend std::unique_ptr<MDAtoms>
99 makeMDAtoms(FILE *fp, const gmx_mtop_t &mtop, const t_inputrec &ir,
100 bool rankHasPmeGpuTask);
103 //! Builder function for MdAtomsWrapper.
104 std::unique_ptr<MDAtoms>
105 makeMDAtoms(FILE *fp, const gmx_mtop_t &mtop, const t_inputrec &ir,
110 void atoms2md(const gmx_mtop_t *mtop, const t_inputrec *ir,
111 int nindex, const int *index,
113 gmx::MDAtoms *mdAtoms);
114 /* This routine copies the atoms->atom struct into md.
115 * If index!=NULL only the indexed atoms are copied.
116 * For the masses the A-state (lambda=0) mass is used.
117 * Sets md->lambda = 0.
118 * In free-energy runs, update_mdatoms() should be called after atoms2md()
119 * to set the masses corresponding to the value of lambda at each step.
122 void update_mdatoms(t_mdatoms *md, real lambda);
123 /* When necessary, sets all the mass parameters to values corresponding
124 * to the free-energy parameter lambda.
125 * Sets md->lambda = lambda.