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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 LocalAtomSetlocalQMAtomSet () const
 Return local atom set for QM atoms. More...
 
const LocalAtomSetlocalMMAtomSet () 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 MDLoggerlogger () 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
InternalErrorif 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
InternalErrorif 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]localAtomSetof 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]localAtomSetof QM atoms
void gmx::anonymous_namespace{qmmm.cpp}::QMMMSimulationParameterSetup::setLogger ( const MDLogger logger)
inline

Set the logger for QMMM during mdrun.

Parameters
[in]loggerLogger 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]pbcMdModuleNotification class that contains a variable that enumerates the periodic boundary condition.

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