Gromacs  2020.4
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
List of all members | Public Member Functions
gmx::ParrinelloRahmanBarostat Class Referencefinal

#include <gromacs/modularsimulator/parrinellorahmanbarostat.h>

+ Inheritance diagram for gmx::ParrinelloRahmanBarostat:
+ Collaboration diagram for gmx::ParrinelloRahmanBarostat:

Description

Element implementing the Parrinello-Rahman barostat.

This element

Public Member Functions

 ParrinelloRahmanBarostat (int nstpcouple, int offset, real couplingTimeStep, Step initStep, ArrayRef< rvec > scalingTensor, PropagatorCallbackPtr propagatorCallback, StatePropagatorData *statePropagatorData, EnergyElement *energyElement, FILE *fplog, const t_inputrec *inputrec, const MDAtoms *mdAtoms, const t_state *globalState, t_commrec *cr, bool isRestart)
 Constructor.
 
void scheduleTask (Step step, Time time, const RegisterRunFunctionPtr &registerRunFunction) override
 Register run function for step / time. More...
 
void elementSetup () override
 Fix relative box shape.
 
void elementTeardown () override
 No element teardown needed.
 
const rvec * boxVelocities () const
 Getter for the box velocities.
 

Member Function Documentation

void gmx::ParrinelloRahmanBarostat::scheduleTask ( gmx::Step  step,
gmx::Time  time,
const RegisterRunFunctionPtr registerRunFunction 
)
overridevirtual

Register run function for step / time.

Parameters
stepThe step number
timeThe time
registerRunFunctionFunction allowing to register a run function

Implements gmx::ISimulatorElement.


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