gmx::SetBox Class Reference

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

Inheritance diagram for gmx::SetBox:

Collaboration diagram for gmx::SetBox:

Description

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...

Member Function Documentation

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

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.

Parameters

[in]

abilities

The abilities of an output method that need to be checked against the dependencies created by using the derived method.

Exceptions

InconsistentInputError

If dependencies can not be matched to abilities.

Implements gmx::IOutputAdapter.

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

inlineoverridevirtual

Change coordinate frame information for output.

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

Parameters

[in]

input

Coordinate frame to be modified later.

Implements gmx::IOutputAdapter.

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

• src/gromacs/coordinateio/outputadapters/setbox.h