src/testutils/simulationdatabase.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2018,2019, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
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  35 /*! \libinternal \file
  36  *
  37  * \brief Functionality for testing whether calls to mdrun produce the
  38  * same energy and force quantities when they should do so.
  39  * \author Mark Abraham <mark.j.abraham@gmail.com>
  40  * \inlibraryapi
  41  * \ingroup module_testutils
  42  */
  43 #ifndef GMX_TESTUTILS__SIMULATIONDATABASE_H
  44 #define GMX_TESTUTILS__SIMULATIONDATABASE_H
  45
  46 #include <map>
  47 #include <string>
  48
  49 namespace gmx
  50 {
  51
  52 namespace test
  53 {
  54
  55 /*! \brief Return whether the number of ranks is supported by
  56  * the simulation \c simulationName in the database.
  57  *
  58  * This method lets test runners understand when end-to-end tests
  59  * should be expected to work. */
  60 bool isNumberOfPpRanksSupported(const std::string& simulationName, int possibleNumberOfPpRanks);
  61
  62 /*! \brief Return a string describing the numbers of ranks supported
  63  * for the simulation \c simulationName in the database. */
  64 std::string reportNumbersOfPpRanksSupported(const std::string& simulationName);
  65
  66 //! Helper typedef
  67 using MdpFieldValues = std::map<std::string, std::string>;
  68
  69 /*! \brief Set up values for an .mdp file that permits a highly
  70  * reproducible simulation.
  71  *
  72  * An internal database of several kinds of simulation useful for such
  73  * comparisons is available, whose \c simulationName keys are
  74  *     - argon12
  75  *     - argon5832
  76  *     - tip3p5
  77  *     - spc2
  78  *     - spc216
  79  *     - alanine_vsite_vacuo
  80  *     - alanine_vsite_solvated
  81  *     - glycine_vacuo
  82  *     - glycine_no_constraints_vacuo
  83  *     - nonanol_vacuo
  84  *
  85  * Some of these systems are pretty minimal, because having
  86  * few atoms means few interactions, highly reproducible
  87  * forces, and allows tests to focus on the correctness of the
  88  * implementation of high-level mdrun features. The boxes are
  89  * of a reasonable size so that domain decomposition is
  90  * possible. The pressure-coupling parameters are isotropic,
  91  * and set up so that there will not be dramatic collapse of
  92  * volume over the handful of MD steps that will be run. A
  93  * single temperature-coupling group is used.
  94  *
  95  * \param[in]    simulationName   The name of the simulation, which indexes the database
  96  * \param[in]    integrator       The integrator to use
  97  * \param[in]    tcoupl           The temperature-coupling algorithm to use
  98  * \param[in]    pcoupl           The pressure-coupling algorithm to use
  99  * \return                        Mdp file values
 100  *
 101  * \throws  std::bad_alloc     if out of memory
 102  *          std::out_of_range  if \c simulationName is not in the database */
 103 MdpFieldValues prepareMdpFieldValues(const std::string& simulationName,
 104                                      const std::string& integrator,
 105                                      const std::string& tcoupl,
 106                                      const std::string& pcoupl);
 107
 108 //! \copydoc prepareMdpFieldValues()
 109 MdpFieldValues prepareMdpFieldValues(const char* simulationName,
 110                                      const char* integrator,
 111                                      const char* tcoupl,
 112                                      const char* pcoupl);
 113
 114 /*! \brief Make a string containing an .mdp file from the \c mdpFieldValues.
 115  *
 116  * \throws  std::bad_alloc     if out of memory */
 117 std::string prepareMdpFileContents(const MdpFieldValues& mdpFieldValues);
 118
 119 } // namespace test
 120 } // namespace gmx
 121
 122 #endif