src/programs/mdrun/tests/mdruncomparisonfixture.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_MDRUNCOMPARISONFIXTURE_H
  41 #define GMX_MDRUN_TESTS_MDRUNCOMPARISONFIXTURE_H
  42
  43 #include <map>
  44 #include <string>
  45 #include <utility>
  46 #include <vector>
  47
  48 #include <gtest/gtest.h>
  49
  50 #include "testutils/cmdlinetest.h"
  51
  52 #include "moduletest.h"
  53
  54 namespace gmx
  55 {
  56
  57 namespace test
  58 {
  59
  60 class EnergyFrame;
  61 class TrajectoryFrame;
  62 class FloatingPointTolerance;
  63
  64 /*! \libinternal
  65  * \brief Declares abstract base text fixture class for integration
  66  * tests of mdrun functionality that will compare multiple calls to
  67  * mdrun.
  68  *
  69  * An internal database of several kinds of simulation useful for such
  70  * comparisons is available.
  71  *
  72  * Any method in this class may throw std::bad_alloc if out of memory.
  73  *
  74  * \ingroup module_mdrun_integration_tests
  75  */
  76 class MdrunComparisonFixture : public MdrunTestFixture
  77 {
  78     public:
  79         //! Destructor
  80         virtual ~MdrunComparisonFixture();
  81         //! Helper typedef
  82         typedef std::map<std::string, std::string> MdpFieldValues;
  83         /*! \brief Prepare .mdp values to do a simulation
  84          *
  85          * A database of several kinds of simulation useful for different
  86          * kinds of tests is available.
  87          *     - argon12
  88          *     - argon5832
  89          *     - spc5
  90          *     - spc216
  91          *     - alanine_vsite_vacuo
  92          *     - alanine_vsite_solvated
  93          *     - nonanol
  94          *
  95          * Some of these systems are pretty minimal, because having
  96          * few atoms means few interactions, highly reproducible
  97          * forces, and allows tests to focus on the correctness of the
  98          * implementation of high-level mdrun features. The boxes are
  99          * of a reasonable size so that domain decomposition is
 100          * possible. The pressure-coupling parameters are isotropic,
 101          * and set up so that there will not be dramatic collapse of
 102          * volume over the handful of MD steps that will be run. A
 103          * single temperature-coupling group is used.
 104          *
 105          * This is separate from prepareMdpFile, so that derived
 106          * classes can react to the .mdp settings, e.g. by stopping a
 107          * run after half the steps.
 108          *
 109          * \throws  std::bad_alloc     if out of memory
 110          *          std::out_of_range  if \c simulationName is not in the database */
 111         MdpFieldValues prepareMdpFieldValues(const char *simulationName);
 112         /*! \brief Set up an .mdp file that permits a highly reproducible
 113          * simulation.
 114          *
 115          * \throws  std::bad_alloc     if out of memory */
 116         void prepareMdpFile(const MdpFieldValues &mdpFieldValues,
 117                             const char           *integrator,
 118                             const char           *tcoupl,
 119                             const char           *pcoupl);
 120         /*! \brief Run mdrun two ways in a test. Subclasses must override this method.
 121          *
 122          * It is expected that this method calls
 123          * prepareMdpFieldValues() and prepareMdpFile() to help set up
 124          * a call to grompp with gromppCallerRef. Then mdrun will be
 125          * called and perhaps energies and forces compared. */
 126         virtual void runTest(const CommandLine     &gromppCallerRef,
 127                              const char            *simulationName,
 128                              const char            *integrator,
 129                              const char            *tcoupl,
 130                              const char            *pcoupl,
 131                              FloatingPointTolerance tolerance) = 0;
 132         //! Convenience overload of runTest() for cases that don't need to customize the command line for grompp
 133         virtual void runTest(const char            *simulationName,
 134                              const char            *integrator,
 135                              const char            *tcoupl,
 136                              const char            *pcoupl,
 137                              FloatingPointTolerance tolerance);
 138 };
 139
 140 } // namespace test
 141 } // namespace gmx
 142
 143 #endif