Gromacs
2025.0-dev-20241014-f673b97
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#include <gromacs/coordinateio/ioutputadapter.h>
OutputAdapter class for handling trajectory file flag setting and processing.
This interface provides the base point upon which modules that modify trajectory frame datastructures should be build. The interface itself does not provide any direct means to modify the data, but only gives the virtual method to perform work on a t_trxframe object. Classes that modify trajectory frames should implement this interface.
Public Member Functions | |
IOutputAdapter () | |
Default constructor for IOutputAdapter interface. | |
IOutputAdapter (IOutputAdapter &&old) noexcept=default | |
Move constructor for old object. | |
virtual void | processFrame (int framenumber, t_trxframe *input)=0 |
Change t_trxframe according to user input. More... | |
virtual void | checkAbilityDependencies (unsigned long abilities) const =0 |
Checks that the abilities of the output writer are sufficient for this adapter. More... | |
GMX_DISALLOW_COPY_AND_ASSIGN (IOutputAdapter) | |
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pure virtual |
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.
[in] | abilities | The abilities of an output method that need to be checked against the dependencies created by using the derived method. |
InconsistentInputError | If dependencies can not be matched to abilities. |
Implemented in gmx::SetAtoms, gmx::OutputSelector, gmx::SetForces, gmx::SetVelocities, gmx::SetPrecision, gmx::SetTimeStep, gmx::SetBox, and gmx::SetStartTime.
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pure virtual |
Change t_trxframe according to user input.
[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. |
Implemented in gmx::SetAtoms, gmx::OutputSelector, gmx::SetForces, gmx::SetVelocities, gmx::SetPrecision, gmx::SetTimeStep, gmx::SetStartTime, and gmx::SetBox.