Gromacs
2024.4
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#include <gromacs/coordinateio/outputadapters/setbox.h>
Allows changing box information when writing a coordinate file.
Public Member Functions | |
SetBox (const matrix box) | |
Construct SetBox object with a new user defined box. | |
SetBox (SetBox &&old) noexcept | |
Move constructor for SetBox. | |
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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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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inlineoverridevirtual |
Change coordinate frame information for output.
In this case, box information is added to the t_trxframe
object depending on the user input.
[in] | input | Coordinate frame to be modified later. |
Implements gmx::IOutputAdapter.