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, ArrayRef< const 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 (ArrayRef< 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 ( ArrayRef< RVec >  x, int  natoms  )

static

Receive and array of updated atomic coordinates from MiMiC.

Parameters

x	array of coordinates to fill
natoms	number 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

energy

energy 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

forces	array of forces to send
natoms	number of atoms in the system

void gmx::MimicCommunicator::sendInitData ( gmx_mtop_t *  mtop, ArrayRef< const 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

mtop	global topology data
coords	coordinates of all atoms

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

• src/gromacs/mimic/communicator.h
• src/gromacs/mimic/communicator.cpp
• src/gromacs/mimic/communicator_stub.cpp