trajectorycomparison.cpp File Reference

#include "gmxpre.h"
#include "trajectorycomparison.h"
#include <gmock/gmock.h>
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/trajectory/trajectoryframe.h"
#include "testutils/testasserts.h"
#include "testutils/testmatchers.h"

Include dependency graph for trajectorycomparison.cpp:

Description

Implemention of functions for comparing trajectories produced by mdrun.

Author

Mark Abraham mark..nosp@m.j.ab.nosp@m.raham.nosp@m.@gma.nosp@m.il.co.nosp@m.m

Functions
static void	gmx::test::compareBox (const TrajectoryFrame &reference, const TrajectoryFrame &test, const TrajectoryFrameMatchSettings &matchSettings, const FloatingPointTolerance tolerance)
	Compares the box from reference and test according to the matchSettings and tolerance. More...
static std::vector< RVec >	gmx::test::putAtomsInBox (const TrajectoryFrame &frame)
	Help put all atom coordinates in frame into its box. More...
static bool	gmx::test::shouldDoComparison (const ComparisonConditions comparisonConditions, const bool referenceIsEmpty, const bool testIsEmpty)
	Return whether the comparisonConditions and emptiness of reference and test frames means that a comparison should be attempted. More...
static void	gmx::test::compareCoordinates (const TrajectoryFrame &reference, const TrajectoryFrame &test, const TrajectoryFrameMatchSettings &matchSettings, const FloatingPointTolerance tolerance)
	Compares the position coordinates from reference and test according to the matchSettings and tolerance.
static void	gmx::test::compareVelocities (const TrajectoryFrame &reference, const TrajectoryFrame &test, const TrajectoryFrameMatchSettings &matchSettings, const FloatingPointTolerance tolerance)
	Compares the velocities from reference and test according to the matchSettings and tolerance.
static void	gmx::test::compareForces (const TrajectoryFrame &reference, const TrajectoryFrame &test, const TrajectoryFrameMatchSettings &matchSettings, const FloatingPointTolerance tolerance)
	Compares the forces from reference and test according to the matchSettings and tolerance.