gmx::anonymous_namespace{qmmm.cpp}::QMMMSimulationParameterSetup Class Reference

Description

Helper class that holds simulation data and callback functions for simulation setup time notifications.

Public Member Functions
void	setLocalQMAtomSet (const LocalAtomSet &localAtomSet)
	Set the local atom set for the QM atoms. More...
void	setLocalMMAtomSet (const LocalAtomSet &localAtomSet)
	Set the local atom set for the MM atoms. More...
const LocalAtomSet &	localQMAtomSet () const
	Return local atom set for QM atoms. More...
const LocalAtomSet &	localMMAtomSet () const
	Return local atom set for MM atoms. More...
void	setPeriodicBoundaryConditionType (const PbcType &pbc)
	Set the periodic boundary condition via MdModuleNotifier. More...
PbcType	periodicBoundaryConditionType ()
	Get the periodic boundary conditions.
void	setLogger (const MDLogger &logger)
	Set the logger for QMMM during mdrun. More...
const MDLogger &	logger () const
	Get the logger instance.

Member Function Documentation

const LocalAtomSet& gmx::anonymous_namespace{qmmm.cpp}::QMMMSimulationParameterSetup::localMMAtomSet ( ) const

inline

Return local atom set for MM atoms.

Exceptions

InternalError

if local atom set is not set

Returns

local atom set for MM atoms

const LocalAtomSet& gmx::anonymous_namespace{qmmm.cpp}::QMMMSimulationParameterSetup::localQMAtomSet ( ) const

inline

Return local atom set for QM atoms.

Exceptions

InternalError

if local atom set is not set

Returns

local atom set for QM atoms

void gmx::anonymous_namespace{qmmm.cpp}::QMMMSimulationParameterSetup::setLocalMMAtomSet ( const LocalAtomSet &  localAtomSet )

inline

Set the local atom set for the MM atoms.

Parameters

[in]

localAtomSet

of MM atoms

void gmx::anonymous_namespace{qmmm.cpp}::QMMMSimulationParameterSetup::setLocalQMAtomSet ( const LocalAtomSet &  localAtomSet )

inline

Set the local atom set for the QM atoms.

Parameters

[in]

localAtomSet

of QM atoms

void gmx::anonymous_namespace{qmmm.cpp}::QMMMSimulationParameterSetup::setLogger ( const MDLogger &  logger )

inline

Set the logger for QMMM during mdrun.

Parameters

[in]

logger

Logger instance to be used for output

void gmx::anonymous_namespace{qmmm.cpp}::QMMMSimulationParameterSetup::setPeriodicBoundaryConditionType ( const PbcType &  pbc )

inline

Set the periodic boundary condition via MdModuleNotifier.

The pbc type is wrapped in PeriodicBoundaryConditionType to allow the MdModuleNotifier to statically distinguish the callback function type from other 'int' function callbacks.

Parameters

[in]

pbc

MdModuleNotification class that contains a variable that enumerates the periodic boundary condition.

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

• src/gromacs/applied_forces/qmmm/qmmm.cpp