Gromacs
2024.4
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#include <gromacs/coordinateio/outputadapters/setvelocities.h>
SetVelocities class allows changing writing of velocities to file.
This class allows the user to define if velocities should be written to the output coordinate file, and checks if they are available from the currently processed data.
Public Member Functions | |
SetVelocities (ChangeSettingType velocity) | |
Construct SetVelocities object with choice for boolean value. More... | |
SetVelocities (SetVelocities &&old) noexcept=default | |
Move constructor for SetVelocities. | |
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 |
Construct SetVelocities object with choice for boolean value.
Can be used to initialize SetVelocities from outside of trajectoryanalysis with the user specified option to write coordinate velocities or not.
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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.
In this case, the correct flag for writing the velocities is applied to the output frame, depending on user selection and availability in the input data.
[in] | input | Coordinate frame to be modified later. |
Implements gmx::IOutputAdapter.