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     static 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     static void sendInitData(gmx_mtop_t* mtop, PaddedHostVector<gmx::RVec> coords);
  77
  78     /*! \brief
  79      * Gets the number of MD steps to perform from MiMiC
  80      *
  81      * @return nsteps the number of MD steps to perform
  82      */
  83     static int64_t getStepNumber();
  84
  85     /*! \brief
  86      * Receive and array of updated atomic coordinates from MiMiC
  87      *
  88      * @param x array of coordinates to fill
  89      * @param natoms number of atoms in the system
  90      */
  91     static void getCoords(PaddedHostVector<RVec>* x, int natoms);
  92
  93     /*! \brief
  94      * Send the potential energy value to MiMiC
  95      *
  96      * @param energy energy value to send
  97      */
  98     static void sendEnergies(real energy);
  99
 100     /*! \brief
 101      * Send classical forces acting on all atoms in the system
 102      * to MiMiC.
 103      *
 104      * @param forces array of forces to send
 105      * @param natoms number of atoms in the system
 106      */
 107     static void sendForces(ArrayRef<gmx::RVec> forces, int natoms);
 108
 109     /*! \brief
 110      * Finish communications and disconnect from the server
 111      */
 112     static void finalize();
 113 };
 114
 115 } // namespace gmx
 116
 117 #endif // GMX_MIMIC_COMMUNICATOR_H