Gromacs
2024.4
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#include <programs/mdrun/tests/trajectorycomparison.h>
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. | |