gmx::SetForces Class Reference

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

Inheritance diagram for gmx::SetForces:

Collaboration diagram for gmx::SetForces:

Description

SetForces class allows changing writing of forces to file.

This class allows the user to define if forces should be written to the output coordinate file, and checks if they are available from the currently processed data.

Public Member Functions
	SetForces (ChangeSettingType force)
	Construct SetForces object with choice for boolean value. More...
	SetForces (SetForces &&old) noexcept=default
	Move constructor for SetForces.
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)

Constructor & Destructor Documentation

gmx::SetForces::SetForces ( ChangeSettingType  force )

inlineexplicit

Construct SetForces object with choice for boolean value.

Can be used to initialize SetForces from outside of trajectoryanalysis with the user specified option to write coordinate forces or not.

Member Function Documentation

void gmx::SetForces::checkAbilityDependencies ( unsigned long  abilities ) const

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.

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::SetForces::processFrame ( int  , t_trxframe *  input  )

overridevirtual

Change coordinate frame information for output.

In this case, the correct flag for writing the forces is applied to the output frame, depending on user selection and availability in the input data.

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