Gromacs
2024.4
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#include <gromacs/coordinateio/outputadapters/outputselector.h>
OutputSelector class controls setting which coordinates are actually written.
This adapter selects a subset of the particles and their data for output. The subset is specified via a selection object (see Parsing and Evaluation of Analysis Selections (selection)). The corresponding particle data (coordinates, velocities, forces) and topology information is copied from as available from the input data.
Public Member Functions | |
OutputSelector (const Selection &sel) | |
Construct OutputSelector object with initial selection. More... | |
OutputSelector (OutputSelector &&old) noexcept=default | |
Move assignment constructor for OutputSelector. | |
void | processFrame (int, t_trxframe *input) override |
Change coordinate frame information for output. 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) | |
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inlineexplicit |
Construct OutputSelector object with initial selection.
Can be used to initialize OutputSelector from outside of trajectoryanalysis framework.
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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.
[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. |
Implements gmx::IOutputAdapter.
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overridevirtual |
Change coordinate frame information for output.
Takes the previously internally stored coordinates and saves them again. Applies correct number of atoms in this case.
[in] | input | Coordinate frame to be modified later. |
Implements gmx::IOutputAdapter.