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37 * \brief Declares types and functions for comparing trajectories
40 * \author Mark Abraham <mark.j.abraham@gmail.com>
41 * \author Pascal Merz <pascal.merz@me.com>
42 * \ingroup module_mdrun_integration_tests
44 #ifndef GMX_PROGRAMS_MDRUN_TESTS_TRAJECTORYCOMPARISON_H
45 #define GMX_PROGRAMS_MDRUN_TESTS_TRAJECTORYCOMPARISON_H
47 #include "testutils/testasserts.h"
49 #include "comparison_helpers.h"
54 class TrajectoryFrame;
59 class TestReferenceChecker;
62 * \brief Helper struct for testing different trajectory components with different tolerances. */
63 struct TrajectoryTolerances
66 /*! \brief Tolerances for reproduction of different quantities. */
67 FloatingPointTolerance box, coordinates, velocities, forces;
71 //! Enumeration controlling how data within trajectory frames are compared
72 enum class ComparisonConditions : int
77 CompareIfReferenceFound,
83 * \brief Helper struct to specify the expected behaviour of compareFrames().
85 * By default, nothing is required to be compared, but the comparer will
86 * compare what it can with the frames it is given.
88 * Handling PBC refers to putting all the atoms in the simulation box,
89 * which requires that both the PBC type and a simulation box are
90 * available from the trajectory frame. */
91 struct TrajectoryFrameMatchSettings
93 //! Whether boxes must be compared.
94 bool mustCompareBox = false;
95 //! Whether PBC will be handled if it can be handled.
96 bool handlePbcIfPossible = true;
97 //! Whether PBC handling must occur for a valid comparison.
98 bool requirePbcHandling = false;
99 //! Whether position coordinates must be compared.
100 ComparisonConditions coordinatesComparison = ComparisonConditions::CompareIfBothFound;
101 //! Whether velocities must be compared.
102 ComparisonConditions velocitiesComparison = ComparisonConditions::CompareIfBothFound;
103 //! Whether forces must be compared.
104 ComparisonConditions forcesComparison = ComparisonConditions::CompareIfBothFound;
105 //! How many frames will be compared.
106 MaxNumFrames maxNumTrajectoryFrames = MaxNumFrames::compareAllFrames();
110 * \brief Function object to compare the fields of two frames vs each others or one
111 * frame vs reference data for equality given the \c matchSettings_ and \c tolerances_.
113 * If using two frames, they are required to have valid and matching values for
114 * time and step. According to \c matchSettings_, box, position coordinates,
115 * velocities and/or forces will be compared between frames, using the
116 * \c tolerances_. Comparisons will only occur when both frames have
117 * the requisite data, and will be expected to be equal within the
118 * matching component of \c tolerances_. If a comparison fails, a
119 * GoogleTest expectation failure will be given. If a comparison is
120 * required by \c matchSettings_ but cannot be done because either (or
121 * both) frames lack the requisite data, descriptive expectation
122 * failures will be given.
124 * When comparing a frame to reference data, according to \c matchSettings_,
125 * box, position coordinates, velocities and/or forces will be compared to
126 * reference data, using the \c tolerances_. If a comparison fails, a
127 * GoogleTest expectation failure will be given. If a comparison is
128 * required by \c matchSettings_ but cannot be done because the
129 * frame lacks the requisite data, descriptive expectation
130 * failures will be given.
132 class TrajectoryComparison
135 //! Defaults for trajectory comparisons
136 static const TrajectoryTolerances s_defaultTrajectoryTolerances;
138 TrajectoryComparison(const TrajectoryFrameMatchSettings& matchSettings,
139 const TrajectoryTolerances& tolerances);
140 /*! \brief Compare reference with test given the \c
141 * matchSettings_ within \c tolerances_ */
142 void operator()(const TrajectoryFrame& reference, const TrajectoryFrame& test) const;
143 /*! \brief Compare frame to reference given the \c
144 * matchSettings_ within \c tolerances_ */
145 void operator()(const TrajectoryFrame& frame, TestReferenceChecker* checker) const;
148 //! Specifies expected behavior in comparisons
149 TrajectoryFrameMatchSettings matchSettings_;
150 //! Trajectory fields to match with given tolerances.
151 TrajectoryTolerances tolerances_;
152 /*! \brief The number of frames that have been compared until now
154 * This field is mutable because the need to update the flag
155 * when checking frames is merely an implementation detail,
156 * rather than a proper change of internal state triggered
158 mutable unsigned int numComparedFrames_ = 0;
162 * \brief Helper function comparing a trajectory to reference.
164 * This opens a trajectory file, loops over its frames, and uses the
165 * \c trajectoryComparison and \c checker arguments to check each frame
168 * Optionally, the max number of trajectory frames to be compared can
169 * be specified to allow to only test the first few frames of a
170 * simulation, e.g. to avoid failures due to numerical divergence.
173 void checkTrajectoryAgainstReferenceData(const std::string& trajectoryFilename,
174 const TrajectoryComparison& trajectoryComparison,
175 TestReferenceChecker* checker);
176 void checkTrajectoryAgainstReferenceData(const std::string& trajectoryFilename,
177 const TrajectoryComparison& trajectoryComparison,
178 TestReferenceChecker* checker,
179 MaxNumFrames maxNumFrames);