gmx::test::TrajectoryComparison Class Reference

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

Collaboration diagram for gmx::test::TrajectoryComparison:

Description

Function object to compare the fields of two frames vs each others or one frame vs reference data for equality given the matchSettings_ and tolerances_.

If using two frames, they are required to have valid and matching values for time and step. According to matchSettings_, box, position coordinates, velocities and/or forces will be compared between frames, using the tolerances_. Comparisons will only occur when both frames have the requisite data, and will be expected to be equal within the matching component of tolerances_. If a comparison fails, a GoogleTest expectation failure will be given. If a comparison is required by matchSettings_ but cannot be done because either (or both) frames lack the requisite data, descriptive expectation failures will be given.

When comparing a frame to reference data, according to matchSettings_, box, position coordinates, velocities and/or forces will be compared to reference data, using the tolerances_. If a comparison fails, a GoogleTest expectation failure will be given. If a comparison is required by matchSettings_ but cannot be done because the frame lacks the requisite data, descriptive expectation failures will be given.

Public Member Functions
	TrajectoryComparison (const TrajectoryFrameMatchSettings &matchSettings, const TrajectoryTolerances &tolerances)
	Constructor.
void	operator() (const TrajectoryFrame &reference, const TrajectoryFrame &test) const
	Compare reference with test given the matchSettings_ within tolerances_.
void	operator() (const TrajectoryFrame &frame, TestReferenceChecker *checker) const
	Compare frame to reference given the matchSettings_ within tolerances_.

Static Public Attributes
static const TrajectoryTolerances	s_defaultTrajectoryTolerances
	Defaults for trajectory comparisons. More...

Member Data Documentation

const TrajectoryTolerances gmx::test::TrajectoryComparison::s_defaultTrajectoryTolerances

static

Initial value:

{
    defaultRealTolerance(),                                               
    relativeToleranceAsFloatingPoint(1.0, 1.0e-3),                        
    defaultRealTolerance(),                                               
    relativeToleranceAsFloatingPoint(100.0, GMX_DOUBLE ? 1.0e-7 : 5.0e-5) 
}

Defaults for trajectory comparisons.

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The documentation for this class was generated from the following files:

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