gmx::test::TrajectoryFrameMatchSettings Struct Reference

#include <programs/mdrun/tests/trajectorycomparison.h>

Collaboration diagram for gmx::test::TrajectoryFrameMatchSettings:

Description

Helper struct to specify the expected behaviour of compareFrames().

By default, nothing is required to be compared, but the comparer will compare what it can with the frames it is given.

Handling PBC refers to putting all the atoms in the simulation box, which requires that both the PBC type and a simulation box are available from the trajectory frame.

Public Attributes
bool	mustCompareBox = false
	Whether boxes must be compared.
bool	handlePbcIfPossible = true
	Whether PBC will be handled if it can be handled.
bool	requirePbcHandling = false
	Whether PBC handling must occur for a valid comparison.
ComparisonConditions	coordinatesComparison = ComparisonConditions::CompareIfBothFound
	Whether position coordinates must be compared.
ComparisonConditions	velocitiesComparison = ComparisonConditions::CompareIfBothFound
	Whether velocities must be compared.
ComparisonConditions	forcesComparison = ComparisonConditions::CompareIfBothFound
	Whether forces must be compared.
MaxNumFrames	maxNumTrajectoryFrames = MaxNumFrames::compareAllFrames()
	How many frames will be compared.

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

• src/programs/mdrun/tests/trajectorycomparison.h