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,
  72                          FrameReaderPtr second) :
  73             first_(std::move(first)),
  74             second_(std::move(second))
  75         {}
  76     private:
  77         /*! \brief Probe for a pair of valid frames, and return true if both are found.
  78          *
  79          * Give a test failure if exactly one frame is found, because
  80          * that file is longer than the other one, and this is not
  81          * expected behaviour. */
  82         bool shouldContinueComparing()
  83         {
  84             if (first_->readNextFrame())
  85             {
  86                 if (second_->readNextFrame())
  87                 {
  88                     // Two valid next frames exist, so we should continue comparing.
  89                     return true;
  90                 }
  91                 else
  92                 {
  93                     ADD_FAILURE() << "first file had at least one more frame than second file";
  94                 }
  95             }
  96             else
  97             {
  98                 if (second_->readNextFrame())
  99                 {
 100                     ADD_FAILURE() << "second file had at least one more frame than first file";
 101                 }
 102                 else
 103                 {
 104                     // Both files ran out of frames at the same time, which is the expected behaviour.
 105                 }
 106             }
 107             // At least one file is out of frames, so should not continue comparing.
 108             return false;
 109         }
 110     public:
 111         /*! \brief Compare all possible pairs of frames using \c compareTwoFrames.
 112          *
 113          * \tparam Frame  The type of frame used in the comparison (returned
 114          *                by FrameReader and used by compareTwoFrames). */
 115         template <class Frame>
 116         void compareAllFramePairs(std::function<void(const Frame &, const Frame &)> compareTwoFrames)
 117         {
 118             while (shouldContinueComparing())
 119             {
 120                 Frame firstFrame  = first_->frame();
 121                 Frame secondFrame = second_->frame();
 122                 SCOPED_TRACE("Comparing frames from two runs '" + firstFrame.frameName() + "' and '" + secondFrame.frameName() + "'");
 123                 compareTwoFrames(firstFrame, secondFrame);
 124             }
 125
 126         }
 127     private:
 128         FrameReaderPtr first_;
 129         FrameReaderPtr second_;
 130 };
 131
 132 } // namespace test
 133 } // namespace gmx
 134
 135 #endif