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gmx::SetTimeStep Class Reference

#include <gromacs/coordinateio/outputadapters/settimestep.h>

+ Inheritance diagram for gmx::SetTimeStep:
+ Collaboration diagram for gmx::SetTimeStep:

Description

SetTimeStep class allows changing trajectory time information.

This class allows the user to set custom time step information for the current frame in a trajectory.

Public Member Functions

 SetTimeStep (real timeStep)
 Construct SetTime object with choice for how to change time. More...
 
 SetTimeStep (SetTimeStep &&old) noexcept=default
 Move constructor for SetTimeStep.
 
void processFrame (int framenumber, t_trxframe *input) override
 Change t_trxframe according to user input. More...
 
void checkAbilityDependencies (unsigned long) const override
 Checks that the abilities of the output writer are sufficient for this adapter. More...
 

Constructor & Destructor Documentation

gmx::SetTimeStep::SetTimeStep ( real  timeStep)
inlineexplicit

Construct SetTime object with choice for how to change time.

Can be used to initialize SetTime from outside of trajectoryanalysis with the user specified option to change frame time information or not.

Parameters
[in]timeStepUser defined value for the time step.

Member Function Documentation

void gmx::SetTimeStep::checkAbilityDependencies ( unsigned  abilities) const
inlineoverridevirtual

Checks that the abilities of the output writer are sufficient for this adapter.

It can happen that a method to write coordinate files does not match with a requested operation on the input data (e.g. the user requires velocities or forces to be written to a PDB file). To check those dependencies, derived classes need to implement a version of this function to make sure that only matching methods can be used.

Parameters
[in]abilitiesThe abilities of an output method that need to be checked against the dependencies created by using the derived method.
Exceptions
InconsistentInputErrorIf dependencies can not be matched to abilities.

Implements gmx::IOutputAdapter.

void gmx::SetTimeStep::processFrame ( int  framenumber,
t_trxframe *  input 
)
overridevirtual

Change t_trxframe according to user input.

Parameters
[in]framenumberFrame number as reported from the trajectoryanalysis framework or set by user.
[in,out]inputPointer to trajectory analysis frame that will be worked on.

Implements gmx::IOutputAdapter.


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