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#include <gromacs/coordinateio/outputadapters/setbox.h>

+ Inheritance diagram for gmx::SetBox:
+ Collaboration diagram for gmx::SetBox:


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...
- Public Member Functions inherited from gmx::IOutputAdapter
 IOutputAdapter ()
 Default constructor for IOutputAdapter interface.
 IOutputAdapter (IOutputAdapter &&old) noexcept=default
 Move constructor for old object.

Member Function Documentation

void gmx::SetBox::checkAbilityDependencies ( unsigned  abilities) const

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]abilitiesThe abilities of an output method that need to be checked against the dependencies created by using the derived method.
InconsistentInputErrorIf dependencies can not be matched to abilities.

Implements gmx::IOutputAdapter.

void gmx::SetBox::processFrame ( int  ,
t_trxframe *  input 

Change coordinate frame information for output.

In this case, box information is added to the t_trxframe object depending on the user input.

[in]inputCoordinate frame to be modified later.

Implements gmx::IOutputAdapter.

The documentation for this class was generated from the following file: