gmx::OutputSelector Class Reference

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

Inheritance diagram for gmx::OutputSelector:

Collaboration diagram for gmx::OutputSelector:

Description

OutputSelector class controls setting which coordinates are actually written.

This adapter selects a subset of the particles and their data for output. The subset is specified via a selection object (see Parsing and Evaluation of Analysis Selections (selection)). The corresponding particle data (coordinates, velocities, forces) and topology information is copied from as available from the input data.

Public Member Functions
	OutputSelector (const Selection &sel)
	Construct OutputSelector object with initial selection. More...
	OutputSelector (OutputSelector &&old) noexcept=default
	Move assignment constructor for OutputSelector.
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.

Constructor & Destructor Documentation

gmx::OutputSelector::OutputSelector ( const Selection &  sel )

inlineexplicit

Construct OutputSelector object with initial selection.

Can be used to initialize OutputSelector from outside of trajectoryanalysis framework.

Member Function Documentation

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

overridevirtual

Change coordinate frame information for output.

Takes the previously internally stored coordinates and saves them again. Applies correct number of atoms in this case.

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 files:

• src/gromacs/coordinateio/outputadapters/outputselector.h
• src/gromacs/coordinateio/outputadapters/outputselector.cpp