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List of all members | Static Public Member Functions
gmx::MimicCommunicator Class Reference

#include <gromacs/mimic/communicator.h>

Description

Class-wrapper around MiMiC communication library It uses GROMACS' unit conversion to switch from GROMACS' units to a.u.

Author
Viacheslav Bolnykh v.bol.nosp@m.nykh.nosp@m.@hpc-.nosp@m.leap.nosp@m..eu

Static Public Member Functions

static void init ()
 Initializes the communicator.
 
static void sendInitData (gmx_mtop_t *mtop, PaddedHostVector< gmx::RVec > coords)
 Sends the data needed for MiMiC initialization. More...
 
static int64_t getStepNumber ()
 Gets the number of MD steps to perform from MiMiC. More...
 
static void getCoords (PaddedHostVector< RVec > *x, int natoms)
 Receive and array of updated atomic coordinates from MiMiC. More...
 
static void sendEnergies (real energy)
 Send the potential energy value to MiMiC. More...
 
static void sendForces (ArrayRef< gmx::RVec > forces, int natoms)
 Send classical forces acting on all atoms in the system to MiMiC. More...
 
static void finalize ()
 Finish communications and disconnect from the server.
 

Member Function Documentation

void gmx::MimicCommunicator::getCoords ( PaddedHostVector< RVec > *  x,
int  natoms 
)
static

Receive and array of updated atomic coordinates from MiMiC.

Parameters
xarray of coordinates to fill
natomsnumber of atoms in the system
int64_t gmx::MimicCommunicator::getStepNumber ( )
static

Gets the number of MD steps to perform from MiMiC.

Returns
nsteps the number of MD steps to perform
void gmx::MimicCommunicator::sendEnergies ( real  energy)
static

Send the potential energy value to MiMiC.

Parameters
energyenergy value to send
void gmx::MimicCommunicator::sendForces ( ArrayRef< gmx::RVec forces,
int  natoms 
)
static

Send classical forces acting on all atoms in the system to MiMiC.

Parameters
forcesarray of forces to send
natomsnumber of atoms in the system
void gmx::MimicCommunicator::sendInitData ( gmx_mtop_t *  mtop,
PaddedHostVector< gmx::RVec coords 
)
static

Sends the data needed for MiMiC initialization.

That includes number of atoms, element numbers, charges, masses, maximal order of multipoles (0 for point-charge forcefields), number of molecules, number of atoms per each molecule, bond constraints data

Parameters
mtopglobal topology data
coordscoordinates of all atoms

The documentation for this class was generated from the following files: