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...
	GMX_DISALLOW_COPY_AND_ASSIGN (IOutputAdapter)

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]

timeStep

User 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]

abilities

The abilities of an output method that need to be checked against the dependencies created by using the derived method.

Exceptions

InconsistentInputError

If 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]	framenumber	Frame number as reported from the trajectoryanalysis framework or set by user.
[in,out]	input	Pointer to trajectory analysis frame that will be worked on.

Implements gmx::IOutputAdapter.

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

• src/gromacs/coordinateio/outputadapters/settimestep.h
• src/gromacs/coordinateio/outputadapters/settimestep.cpp