src/gromacs/mimic/communicator.h

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  35
  36 #ifndef GMX_MIMIC_COMMUNICATOR_H
  37 #define GMX_MIMIC_COMMUNICATOR_H
  38
  39 #include "gromacs/gpu_utils/hostallocator.h"
  40 #include "gromacs/math/paddedvector.h"
  41 #include "gromacs/mdlib/constr.h"
  42 #include "gromacs/topology/topology.h"
  43 #include "gromacs/utility/futil.h"
  44
  45 namespace gmx
  46 {
  47 /**
  48  * \inlibraryapi
  49  * \internal \brief
  50  * Class-wrapper around MiMiC communication library
  51  * It uses GROMACS' unit conversion to switch from GROMACS' units to a.u.
  52  *
  53  * \author Viacheslav Bolnykh <v.bolnykh@hpc-leap.eu>
  54  * \ingroup module_mimic
  55  */
  56 class MimicCommunicator
  57 {
  58
  59     public:
  60         /*! \brief
  61          * Initializes the communicator
  62          */
  63         void init();
  64
  65         /*! \brief
  66          * Sends the data needed for MiMiC initialization
  67          *
  68          * That includes number of atoms, element numbers, charges, masses,
  69          * maximal order of multipoles (0 for point-charge forcefields),
  70          * number of molecules, number of atoms per each molecule,
  71          * bond constraints data
  72          *
  73          * @param mtop global topology data
  74          * @param coords coordinates of all atoms
  75          */
  76         void sendInitData(gmx_mtop_t                  *mtop,
  77                           PaddedHostVector<gmx::RVec>  coords);
  78
  79         /*! \brief
  80          * Gets the number of MD steps to perform from MiMiC
  81          *
  82          * @return nsteps the number of MD steps to perform
  83          */
  84         int64_t getStepNumber();
  85
  86         /*! \brief
  87          * Receive and array of updated atomic coordinates from MiMiC
  88          *
  89          * @param x array of coordinates to fill
  90          * @param natoms number of atoms in the system
  91          */
  92         void getCoords(PaddedHostVector<RVec> *x, int natoms);
  93
  94         /*! \brief
  95          * Send the potential energy value to MiMiC
  96          *
  97          * @param energy energy value to send
  98          */
  99         void sendEnergies(real energy);
 100
 101         /*! \brief
 102          * Send classical forces acting on all atoms in the system
 103          * to MiMiC.
 104          *
 105          * @param forces array of forces to send
 106          * @param natoms number of atoms in the system
 107          */
 108         void sendForces(ArrayRef<gmx::RVec> forces, int natoms);
 109
 110         /*! \brief
 111          * Finish communications and disconnect from the server
 112          */
 113         void finalize();
 114
 115 };
 116
 117 }      // namespace gmx
 118
 119 #endif //GMX_MIMIC_COMMUNICATOR_H