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gmx::test::TrajectoryFrameMatchSettings Struct Reference

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

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.
 

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