src/programs/mdrun/tests/trajectorycomparison.h

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  35
  36 /*! \internal \file
  37  * \brief Declares types and functions for comparing trajectories
  38  * produced by mdrun.
  39  *
  40  * \author Mark Abraham <mark.j.abraham@gmail.com>
  41  * \ingroup module_mdrun_integration_tests
  42  */
  43 #ifndef GMX_PROGRAMS_MDRUN_TESTS_TRAJECTORYCOMPARISON_H
  44 #define GMX_PROGRAMS_MDRUN_TESTS_TRAJECTORYCOMPARISON_H
  45
  46 #include "testutils/testasserts.h"
  47
  48 namespace gmx
  49 {
  50
  51 class TrajectoryFrame;
  52
  53 namespace test
  54 {
  55
  56 /*! \internal
  57  * \brief Helper struct for testing different trajectory components with different tolerances. */
  58 struct TrajectoryTolerances
  59 {
  60     /*!@{*/
  61     /*! \brief Tolerances for reproduction of different quantities. */
  62     FloatingPointTolerance box, coordinates, velocities, forces;
  63     /*!@}*/
  64 };
  65
  66 //! Enumeration controlling how data within trajectory frames are compared
  67 enum class ComparisonConditions : int
  68 {
  69     CompareIfBothFound,
  70     NoComparison,
  71     MustCompare,
  72     CompareIfReferenceFound,
  73     CompareIfTestFound,
  74     Count
  75 };
  76
  77 /*! \internal
  78  * \brief Helper struct to specify the expected behaviour of compareFrames().
  79  *
  80  * By default, nothing is required to be compared, but the comparer will
  81  * compare what it can with the frames it is given.
  82  *
  83  * Handling PBC refers to putting all the atoms in the simulation box,
  84  * which requires that both the PBC type and a simulation box are
  85  * available from the trajectory frame. */
  86 struct TrajectoryFrameMatchSettings
  87 {
  88     //! Whether boxes must be compared.
  89     bool                 mustCompareBox = false;
  90     //! Whether PBC will be handled if it can be handled.
  91     bool                 handlePbcIfPossible = true;
  92     //! Whether PBC handling must occur for a valid comparison.
  93     bool                 requirePbcHandling = false;
  94     //! Whether position coordinates must be compared.
  95     ComparisonConditions coordinatesComparison = ComparisonConditions::CompareIfBothFound;
  96     //! Whether velocities must be compared.
  97     ComparisonConditions velocitiesComparison = ComparisonConditions::CompareIfBothFound;
  98     //! Whether forces must be compared.
  99     ComparisonConditions forcesComparison = ComparisonConditions::CompareIfBothFound;
 100 };
 101
 102 /*! \internal
 103  * \brief Function object to compare the fields of the two frames for
 104  * equality given the \c matchSettings_ and \c tolerances_.
 105  *
 106  * The two frames are required to have valid and matching values for
 107  * time and step. According to \c matchSettings_, box, position coordinates,
 108  * velocities and/or forces will be compared between frames, using the
 109  * \c tolerances_. Comparisons will only occur when both frames have
 110  * the requisite data, and will be expected to be equal within the
 111  * matching component of \c tolerances_. If a comparison fails, a
 112  * GoogleTest expectation failure will be given. If a comparison is
 113  * required by \c matchSettings_ but cannot be done because either (or
 114  * both) frames lack the requisite data, descriptive expectation
 115  * failures will be given. */
 116 class TrajectoryComparison
 117 {
 118     public:
 119         //! Defaults for trajectory comparisons
 120         static const TrajectoryTolerances s_defaultTrajectoryTolerances;
 121         //! Constructor
 122         TrajectoryComparison(const TrajectoryFrameMatchSettings &matchSettings,
 123                              const TrajectoryTolerances         &tolerances);
 124         /*! \brief Compare reference with test given the \c
 125          * matchSettings_ within \c tolerances_ */
 126         void operator()(const TrajectoryFrame &reference, const TrajectoryFrame &test) const;
 127         //! Specifies expected behavior in comparisons
 128         TrajectoryFrameMatchSettings matchSettings_;
 129         //! Trajectory fields to match with given tolerances.
 130         TrajectoryTolerances         tolerances_;
 131 };
 132
 133 }  // namespace test
 134 }  // namespace gmx
 135
 136 #endif