src/programs/mdrun/tests/energycomparison.h

   1 /*
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   4  * Copyright (c) 2018, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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  35
  36 /*! \internal \file
  37  * \brief Declares function for comparing energy frames.
  38  *
  39  * \author Mark Abraham <mark.j.abraham@gmail.com>
  40  * \ingroup module_mdrun_integration_tests
  41  */
  42 #ifndef GMX_PROGRAMS_MDRUN_TESTS_ENERGYCOMPARISON_H
  43 #define GMX_PROGRAMS_MDRUN_TESTS_ENERGYCOMPARISON_H
  44
  45 #include <string>
  46 #include <unordered_map>
  47
  48 #include "testutils/testasserts.h"
  49
  50 namespace gmx
  51 {
  52
  53 class EnergyFrame;
  54
  55 namespace test
  56 {
  57
  58 //! Convenience type
  59 using EnergyTolerances = std::unordered_map<std::string, FloatingPointTolerance>;
  60
  61 /*! \brief Compare all fields of reference with all matching fields from test
  62  *
  63  * Ignore any key found in either \c reference or \c test that is not
  64  * found in the other. For all keys found in both frames, compare the
  65  * values with EXPECT_REAL_EQ_TOL and the given tolerance for that
  66  * key. */
  67 void compareEnergyFrames(const EnergyFrame      &reference,
  68                          const EnergyFrame      &test,
  69                          const EnergyTolerances &tolerances);
  70
  71 }  // namespace test
  72 }  // namespace gmx
  73
  74 #endif