trajectorycomparison.cpp File Reference

#include "gmxpre.h"
#include "trajectorycomparison.h"
#include <array>
#include <iterator>
#include <vector>
#include <gmock/gmock.h>
#include <gtest/gtest-spi.h>
#include <gtest/gtest.h>
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/trajectory/trajectoryframe.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/strconvert.h"
#include "gromacs/utility/vectypes.h"
#include "testutils/refdata.h"
#include "testutils/testasserts.h"
#include "testutils/testmatchers.h"
#include "testutils/trajectoryreader.h"
#include "programs/mdrun/tests/comparison_helpers.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

Pascal Merz pasca.nosp@m.l.me.nosp@m.rz@me.nosp@m..com

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.
static bool	gmx::test::shouldDoComparison (ArrayRef< const RVec > values, ComparisonConditions comparisonConditions)
	Return whether the comparisonConditions and emptiness of the test frame means that a comparison should be attempted. More...
static void	gmx::test::checkPositionsAgainstReference (const TrajectoryFrame &frame, const TrajectoryFrameMatchSettings &matchSettings, const TrajectoryTolerances &tolerance, TestReferenceChecker *checker)
	Compares the positions from frame to reference data according to the matchSettings and tolerance.
static void	gmx::test::checkVelocitiesAgainstReference (const TrajectoryFrame &frame, const TrajectoryFrameMatchSettings &matchSettings, const TrajectoryTolerances &tolerance, TestReferenceChecker *checker)
	Compares the velocities from frame to reference data according to the matchSettings and tolerance.
static void	gmx::test::checkForcesAgainstReference (const TrajectoryFrame &frame, const TrajectoryFrameMatchSettings &matchSettings, const TrajectoryTolerances &tolerance, TestReferenceChecker *checker)
	Compares the forces from frame to reference data according to the matchSettings and tolerance.
static void	gmx::test::checkBoxAgainstReference (const TrajectoryFrame &frame, const TrajectoryFrameMatchSettings &matchSettings, const TrajectoryTolerances &tolerance, TestReferenceChecker *checker)
	Compares the box from frame to reference data according to the matchSettings and tolerance.
void	gmx::test::checkTrajectoryAgainstReferenceData (const std::filesystem::path &trajectoryFilename, const TrajectoryComparison &trajectoryComparison, TestReferenceChecker *checker)
	Helper function comparing a trajectory to reference. More...
void	gmx::test::checkTrajectoryAgainstReferenceData (const std::filesystem::path &trajectoryFilename, const TrajectoryComparison &trajectoryComparison, TestReferenceChecker *checker, MaxNumFrames maxNumFrames)