src/programs/mdrun/tests/energycomparison.h

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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 class TestReferenceChecker;
  59
  60 //! Convenience type
  61 using EnergyTermsToCompare = std::unordered_map<std::string, FloatingPointTolerance>;
  62
  63 /*! \internal
  64  * \brief Function object to compare all energy terms of reference
  65  * with all matching terms from test within the given tolerances. */
  66 class EnergyComparison
  67 {
  68 public:
  69     //! Defaults for energy comparisons
  70     static EnergyTermsToCompare defaultEnergyTermsToCompare();
  71     //! Constructor
  72     EnergyComparison(const EnergyTermsToCompare& energyTermsToCompare);
  73     /*! \brief Return the names of energies that will be compared
  74      *
  75      * This function can be used to provide an input for
  76      * openEnergyFileToReadTerms().
  77      *
  78      * \todo This returns a copy of the keys, which is convenient, but
  79      * inefficient. Alternatively, this could return a view of the keys
  80      * from a range rather than a container, but there's no implementation
  81      * of that in C++11 at the moment. */
  82     std::vector<std::string> getEnergyNames() const;
  83     /*! \brief Compare \c reference with \c test within \c
  84      * energyTermsToCompare_
  85      *
  86      * Ignore any key found in either \c reference or \c test that is not
  87      * found in the other. For all keys found in both frames, compare the
  88      * values with EXPECT_REAL_EQ_TOL and the given tolerance for that
  89      * key. */
  90     void operator()(const EnergyFrame& reference, const EnergyFrame& test) const;
  91
  92     //! Energy terms to match with given tolerances.
  93     EnergyTermsToCompare energyTermsToCompare_;
  94 };
  95
  96 /*! \brief Check a subset of the energies found in an energy file
  97  * against reference data.
  98  *
  99  * Opens the energy file, loops over all frames, matching the
 100  * indicated energies against refdata at the given tolerance.
 101  *
 102  * \param[in]  energyFilename        The name of an energy file.
 103  * \param[in]  energyTermsToCompare  Set of energies to match at given tolerances.
 104  * \param[in]  checker               Root checker for reference data.
 105  *
 106  * \todo This is quite similar to the functionality used in PmeTest,
 107  * and we should consider reducing the duplication.
 108  */
 109 void checkEnergiesAgainstReferenceData(const std::string&          energyFilename,
 110                                        const EnergyTermsToCompare& energyTermsToCompare,
 111                                        TestReferenceChecker*       checker);
 112
 113 } // namespace test
 114 } // namespace gmx
 115
 116 #endif