src/programs/mdrun/tests/energycomparison.h

   1 /*
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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 #include "comparison_helpers.h"
  51
  52 namespace gmx
  53 {
  54
  55 class EnergyFrame;
  56
  57 namespace test
  58 {
  59
  60 class TestReferenceChecker;
  61
  62 //! Convenience type
  63 using EnergyTermsToCompare = std::unordered_map<std::string, FloatingPointTolerance>;
  64
  65 /*! \internal
  66  * \brief Function object to compare all energy terms of reference
  67  * with all matching terms from test within the given tolerances. */
  68 class EnergyComparison
  69 {
  70 public:
  71     //! Defaults for energy comparisons
  72     static EnergyTermsToCompare defaultEnergyTermsToCompare();
  73     //! Constructor
  74     EnergyComparison(const EnergyTermsToCompare& energyTermsToCompare, MaxNumFrames maxNumFrames);
  75     /*! \brief Return the names of energies that will be compared
  76      *
  77      * This function can be used to provide an input for
  78      * openEnergyFileToReadTerms().
  79      *
  80      * \todo This returns a copy of the keys, which is convenient, but
  81      * inefficient. Alternatively, this could return a view of the keys
  82      * from a range rather than a container, but there's no implementation
  83      * of that in C++11 at the moment. */
  84     std::vector<std::string> getEnergyNames() const;
  85     /*! \brief Compare \c reference with \c test within \c
  86      * energyTermsToCompare_
  87      *
  88      * Ignore any key found in either \c reference or \c test that is not
  89      * found in the other. For all keys found in both frames, compare the
  90      * values with EXPECT_REAL_EQ_TOL and the given tolerance for that
  91      * key. */
  92     void operator()(const EnergyFrame& reference, const EnergyFrame& test) const;
  93
  94 private:
  95     //! Energy terms to match with given tolerances.
  96     EnergyTermsToCompare energyTermsToCompare_;
  97     //! How many frames should be compared.
  98     MaxNumFrames maxNumFrames_ = MaxNumFrames::compareAllFrames();
  99     /*! \brief The number of frames that have been compared until now
 100      *
 101      * This field is mutable because the need to update the flag
 102      * when checking frames is merely an implementation detail,
 103      * rather than a proper change of internal state triggered
 104      * by the caller. */
 105     mutable unsigned int numComparedFrames_ = 0;
 106 };
 107
 108 /*! \brief Check a subset of the energies found in an energy file
 109  * against reference data.
 110  *
 111  * Opens the energy file, loops over all frames, matching the
 112  * indicated energies against refdata at the given tolerance.
 113  *
 114  * \param[in]  energyFilename        The name of an energy file.
 115  * \param[in]  energyTermsToCompare  Set of energies to match at given tolerances.
 116  * \param[in]  checker               Root checker for reference data.
 117  * \param[in]  maxNumEnergyFrames    The maximum number of frames to check
 118  *
 119  * \todo This is quite similar to the functionality used in PmeTest,
 120  * and we should consider reducing the duplication.
 121  */
 122 void checkEnergiesAgainstReferenceData(const std::string&          energyFilename,
 123                                        const EnergyTermsToCompare& energyTermsToCompare,
 124                                        TestReferenceChecker*       checker,
 125                                        MaxNumFrames                maxNumEnergyFrames);
 126
 127 /*!
 128  * \brief Check a subset of the energies found in an energy file
 129  * against reference data.
 130  *
 131  * Convenience overload using all frames
 132  *
 133  * \see checkEnergiesAgainstReferenceData(const std::string&, const EnergyTermsToCompare&, TestReferenceChecker*, MaxNumFrames)
 134  */
 135 void checkEnergiesAgainstReferenceData(const std::string&          energyFilename,
 136                                        const EnergyTermsToCompare& energyTermsToCompare,
 137                                        TestReferenceChecker*       checker);
 138
 139 } // namespace test
 140 } // namespace gmx
 141
 142 #endif