src/programs/mdrun/tests/mdruncomparison.h

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  35 /*! \libinternal
  36  *
  37  * \brief Functionality for testing whether calls to mdrun produce the
  38  * same energy and force quantities when they should do so.
  39  */
  40 #ifndef GMX_MDRUN_TESTS_MDRUNCOMPARISON_H
  41 #define GMX_MDRUN_TESTS_MDRUNCOMPARISON_H
  42
  43 #include <functional>
  44 #include <memory>
  45
  46 #include <gtest/gtest.h>
  47
  48 namespace gmx
  49 {
  50
  51 namespace test
  52 {
  53
  54 /*! \internal
  55  * \brief Manages returning a pair of frames from two
  56  * equivalent simulations that are meaningful to compare.
  57  *
  58  * \todo This is largely duplicated by ContinuationFrameManager. These
  59  * could be refactored into components that compare iterators to
  60  * frames.
  61  *
  62  * \tparam FrameReader  Has readNextFrame() and frame() methods
  63  *                      useful for returning successive Frame objects */
  64 template<class FrameReader>
  65 class FramePairManager
  66 {
  67 public:
  68     //! Convenience typedef
  69     typedef std::unique_ptr<FrameReader> FrameReaderPtr;
  70     //! Constructor
  71     FramePairManager(FrameReaderPtr first, FrameReaderPtr second) :
  72         first_(std::move(first)),
  73         second_(std::move(second))
  74     {
  75     }
  76
  77 private:
  78     /*! \brief Probe for a pair of valid frames, and return true if both are found.
  79      *
  80      * Give a test failure if exactly one frame is found, because
  81      * that file is longer than the other one, and this is not
  82      * expected behaviour. */
  83     bool shouldContinueComparing()
  84     {
  85         if (first_->readNextFrame())
  86         {
  87             if (second_->readNextFrame())
  88             {
  89                 // Two valid next frames exist, so we should continue comparing.
  90                 return true;
  91             }
  92             else
  93             {
  94                 ADD_FAILURE() << "first file had at least one more frame than second file";
  95             }
  96         }
  97         else
  98         {
  99             if (second_->readNextFrame())
 100             {
 101                 ADD_FAILURE() << "second file had at least one more frame than first file";
 102             }
 103             else
 104             {
 105                 // Both files ran out of frames at the same time, which is the expected behaviour.
 106             }
 107         }
 108         // At least one file is out of frames, so should not continue comparing.
 109         return false;
 110     }
 111
 112 public:
 113     /*! \brief Compare all possible pairs of frames using \c compareTwoFrames.
 114      *
 115      * \tparam Frame  The type of frame used in the comparison (returned
 116      *                by FrameReader and used by compareTwoFrames). */
 117     template<class Frame>
 118     void compareAllFramePairs(std::function<void(const Frame&, const Frame&)> compareTwoFrames)
 119     {
 120         while (shouldContinueComparing())
 121         {
 122             Frame firstFrame  = first_->frame();
 123             Frame secondFrame = second_->frame();
 124             SCOPED_TRACE("Comparing frames from two runs '" + firstFrame.frameName() + "' and '"
 125                          + secondFrame.frameName() + "'");
 126             compareTwoFrames(firstFrame, secondFrame);
 127         }
 128     }
 129
 130 private:
 131     FrameReaderPtr first_;
 132     FrameReaderPtr second_;
 133 };
 134
 135 } // namespace test
 136 } // namespace gmx
 137
 138 #endif