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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 * \todo The group-scheme kernels needed a plain C-style t_mdatoms, so
62 * this type combines that with the memory management needed for
63 * efficient PME on GPU transfers. The mdatoms_ member should be
67 //! C-style mdatoms struct.
68 unique_cptr<t_mdatoms> mdatoms_;
69 //! Memory for chargeA that can be set up for efficient GPU transfer.
70 gmx::PaddedHostVector<real> chargeA_;
73 // TODO make this private
77 t_mdatoms* mdatoms() { return mdatoms_.get(); }
79 const t_mdatoms* mdatoms() const { return mdatoms_.get(); }
80 /*! \brief Resizes memory.
82 * \throws std::bad_alloc If out of memory.
84 void resize(int newSize);
85 /*! \brief Reserves memory.
87 * \throws std::bad_alloc If out of memory.
89 void reserve(int newCapacity);
91 friend std::unique_ptr<MDAtoms>
92 makeMDAtoms(FILE* fp, const gmx_mtop_t& mtop, const t_inputrec& ir, bool rankHasPmeGpuTask);
95 //! Builder function for MdAtomsWrapper.
96 std::unique_ptr<MDAtoms> makeMDAtoms(FILE* fp, const gmx_mtop_t& mtop, const t_inputrec& ir, bool useGpuForPme);
100 void atoms2md(const gmx_mtop_t* mtop,
101 const t_inputrec* ir,
105 gmx::MDAtoms* mdAtoms);
106 /* This routine copies the atoms->atom struct into md.
107 * If index!=NULL only the indexed atoms are copied.
108 * For the masses the A-state (lambda=0) mass is used.
109 * Sets md->lambda = 0.
110 * In free-energy runs, update_mdatoms() should be called after atoms2md()
111 * to set the masses corresponding to the value of lambda at each step.
114 void update_mdatoms(t_mdatoms* md, real lambda);
115 /* When necessary, sets all the mass parameters to values corresponding
116 * to the free-energy parameter lambda.
117 * Sets md->lambda = lambda.