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37 * \brief Declares types and functions for comparing trajectories
40 * \author Mark Abraham <mark.j.abraham@gmail.com>
41 * \ingroup module_mdrun_integration_tests
43 #ifndef GMX_PROGRAMS_MDRUN_TESTS_TRAJECTORYCOMPARISON_H
44 #define GMX_PROGRAMS_MDRUN_TESTS_TRAJECTORYCOMPARISON_H
46 #include "testutils/testasserts.h"
48 #include "comparison_helpers.h"
53 class TrajectoryFrame;
59 * \brief Helper struct for testing different trajectory components with different tolerances. */
60 struct TrajectoryTolerances
63 /*! \brief Tolerances for reproduction of different quantities. */
64 FloatingPointTolerance box, coordinates, velocities, forces;
68 //! Enumeration controlling how data within trajectory frames are compared
69 enum class ComparisonConditions : int
74 CompareIfReferenceFound,
80 * \brief Helper struct to specify the expected behaviour of compareFrames().
82 * By default, nothing is required to be compared, but the comparer will
83 * compare what it can with the frames it is given.
85 * Handling PBC refers to putting all the atoms in the simulation box,
86 * which requires that both the PBC type and a simulation box are
87 * available from the trajectory frame. */
88 struct TrajectoryFrameMatchSettings
90 //! Whether boxes must be compared.
91 bool mustCompareBox = false;
92 //! Whether PBC will be handled if it can be handled.
93 bool handlePbcIfPossible = true;
94 //! Whether PBC handling must occur for a valid comparison.
95 bool requirePbcHandling = false;
96 //! Whether position coordinates must be compared.
97 ComparisonConditions coordinatesComparison = ComparisonConditions::CompareIfBothFound;
98 //! Whether velocities must be compared.
99 ComparisonConditions velocitiesComparison = ComparisonConditions::CompareIfBothFound;
100 //! Whether forces must be compared.
101 ComparisonConditions forcesComparison = ComparisonConditions::CompareIfBothFound;
102 //! How many frames will be compared.
103 MaxNumFrames maxNumTrajectoryFrames = MaxNumFrames::compareAllFrames();
107 * \brief Function object to compare the fields of the two frames for
108 * equality given the \c matchSettings_ and \c tolerances_.
110 * The two frames are required to have valid and matching values for
111 * time and step. According to \c matchSettings_, box, position coordinates,
112 * velocities and/or forces will be compared between frames, using the
113 * \c tolerances_. Comparisons will only occur when both frames have
114 * the requisite data, and will be expected to be equal within the
115 * matching component of \c tolerances_. If a comparison fails, a
116 * GoogleTest expectation failure will be given. If a comparison is
117 * required by \c matchSettings_ but cannot be done because either (or
118 * both) frames lack the requisite data, descriptive expectation
119 * failures will be given. */
120 class TrajectoryComparison
123 //! Defaults for trajectory comparisons
124 static const TrajectoryTolerances s_defaultTrajectoryTolerances;
126 TrajectoryComparison(const TrajectoryFrameMatchSettings& matchSettings,
127 const TrajectoryTolerances& tolerances);
128 /*! \brief Compare reference with test given the \c
129 * matchSettings_ within \c tolerances_ */
130 void operator()(const TrajectoryFrame& reference, const TrajectoryFrame& test) const;
133 //! Specifies expected behavior in comparisons
134 TrajectoryFrameMatchSettings matchSettings_;
135 //! Trajectory fields to match with given tolerances.
136 TrajectoryTolerances tolerances_;
137 /*! \brief The number of frames that have been compared until now
139 * This field is mutable because the need to update the flag
140 * when checking frames is merely an implementation detail,
141 * rather than a proper change of internal state triggered
143 mutable unsigned int numComparedFrames_ = 0;