Gromacs
2024.3
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#include <gromacs/coordinateio/outputadapters/setatoms.h>
SetAtoms class controls availability of atoms data.
This modules allows the user to specify if a coordinate frame should contain the t_atoms data structure or not, and sets it in the new coordinate frame from either the current topology or from the data in the coordinate frame. The data is later used to identify if certain output file types are legal or not.
Public Member Functions | |
SetAtoms (ChangeAtomsType atomFlag, AtomsDataPtr inputAtoms) | |
Construct SetAtoms object with choice for boolean value for availability of the t_atoms struct. More... | |
SetAtoms (SetAtoms &&old) noexcept | |
Move constructor for SetAtoms. | |
void | processFrame (int, t_trxframe *input) override |
Change coordinate frame information for output. More... | |
void | checkAbilityDependencies (unsigned long abilities) 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 |
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overridevirtual |
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.
Changes the frame t_atoms struct according to user choice and availability.
[in] | input | Coordinate frame to be modified later. |
Implements gmx::IOutputAdapter.