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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.
 
LocalAtomSetManagerlocalAtomSetManager () 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 MDLoggerlogger () const
 Get the logger instance.
 

Member Function Documentation

void gmx::ColvarsSimulationsParameters::setLogger ( const MDLogger logger)

Set the logger for QMMM during mdrun.

Parameters
[in]loggerLogger 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]pbcTypeenumerates the periodic boundary condition.
void gmx::ColvarsSimulationsParameters::setTopology ( const gmx_mtop_t &  mtop)

Construct the topology of the system.

Parameters
[in]mtopis the pointer to the global topology struct

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