gmx::ColvarsSimulationsParameters Class Reference

#include <gromacs/applied_forces/colvars/colvarssimulationsparameters.h>

Description

Collect colvars parameters only available during simulation setup.

To build the colvars force provider during simulation setup, one needs access to parameters that become available only during simulation setup.

This class collects these parameters via MdModuleNotifications in the simulation setup phase and provides a check if all necessary parameters have been provided.

Public Member Functions
void	setLocalAtomSetManager (LocalAtomSetManager *localAtomSetManager)
	Set the local atom set Manager for colvars.
LocalAtomSetManager *	localAtomSetManager () const
	Get the local atom set Manager for colvars.
void	setTopology (const gmx_mtop_t &mtop)
	Construct the topology of the system. More...
t_atoms	topology () const
	Get the topology.
void	setPeriodicBoundaryConditionType (const PbcType &pbcType)
	Set the periodic boundary condition via MdModuleNotifier. More...
PbcType	periodicBoundaryConditionType ()
	Get the periodic boundary conditions.
void	setSimulationTimeStep (double timeStep)
	Set the simulation time step.
double	simulationTimeStep () const
	Return the simulation time step.
void	setComm (const t_commrec &cr)
	Set the communicator.
const t_commrec *	comm () const
	Return the communicator.
void	setLogger (const MDLogger &logger)
	Set the logger for QMMM during mdrun. More...
const MDLogger *	logger () const
	Get the logger instance.

Member Function Documentation

void gmx::ColvarsSimulationsParameters::setLogger

(

const MDLogger &

logger

)

Set the logger for QMMM during mdrun.

Parameters

[in]

logger

Logger instance to be used for output

void gmx::ColvarsSimulationsParameters::setPeriodicBoundaryConditionType

(

const PbcType &

pbcType

)

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]

pbcType

enumerates the periodic boundary condition.

void gmx::ColvarsSimulationsParameters::setTopology

(

const gmx_mtop_t &

mtop

)

Construct the topology of the system.

Parameters

[in]

mtop

is the pointer to the global topology struct

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

• src/gromacs/applied_forces/colvars/colvarssimulationsparameters.h
• src/gromacs/applied_forces/colvars/colvarssimulationsparameters.cpp