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36 * \defgroup module_mdrun_integration_tests Integration test utilities
37 * \ingroup group_mdrun
39 * \brief Functionality for testing mdrun as a whole
41 #ifndef GMX_MDRUN_TESTS_MODULETEST_H
42 #define GMX_MDRUN_TESTS_MODULETEST_H
44 #include <gtest/gtest.h>
46 #include "testutils/cmdlinetest.h"
47 #include "testutils/integrationtests.h"
55 /*! \libinternal \brief Helper object for running grompp and mdrun in
56 * integration tests of mdrun functionality
58 * Objects of this class are intended to be owned by
59 * IntegrationTestFixture objects, and an IntegrationTestFixture
60 * object might own more than one SimulationRunner.
62 * The setup phase creates various temporary files for input and
63 * output that are common for mdrun tests, using the file manager
64 * object of the fixture that owns this object. Individual tests
65 * should create any extra filenames similarly, so that the test
66 * users's current working directory does not get littered with files
67 * left over from tests.
69 * Any method in this class may throw std::bad_alloc if out of memory.
71 * \ingroup module_mdrun_integration_tests
73 class SimulationRunner
76 /*! \brief Constructor, which establishes the fixture that
77 * will own each object */
78 explicit SimulationRunner(IntegrationTestFixture *fixture_);
80 //! Use an empty .mdp file as input to grompp
81 void useEmptyMdpFile();
82 //! Use a given string as input to grompp
83 void useStringAsMdpFile(const char *mdpString);
84 //! Use a given string as input to grompp
85 void useStringAsMdpFile(const std::string &mdpString);
86 //! Use a string as -n input to grompp
87 void useStringAsNdxFile(const char *ndxString);
88 //! Use a standard .top and .gro file as input to grompp
89 void useTopGroAndNdxFromDatabase(const char *name);
90 //! Calls grompp (on rank 0) to prepare for the mdrun test
92 //! Calls grompp (on this rank) to prepare for the mdrun test
93 int callGromppOnThisRank();
94 //! Calls mdrun for testing with a customized command line
95 int callMdrun(const CommandLine &callerRef);
96 /*! \brief Convenience wrapper for calling mdrun for testing
97 * with default command line */
101 //! Provides access to the test fixture, e.g. for the TestFileManager
102 IntegrationTestFixture *fixture_;
105 /*! \name Names for frequently used grompp and mdrun output files
107 * These strings can be set to point to files present in the
108 * source tree, or to temporary files created for the test
109 * fixture. In the latter case,
110 * IntegrationTestFixture::fileManager_ should be used to fill
111 * these strings with paths to files, so that they are created
112 * in a temporary directory and (by default behaviour of
113 * TestFileManager) deleted when the test is complete.
115 std::string topFileName_;
116 std::string groFileName_;
117 std::string fullPrecisionTrajectoryFileName_;
118 std::string reducedPrecisionTrajectoryFileName_;
119 std::string groOutputFileName_;
120 std::string ndxFileName_;
121 std::string mdpInputFileName_;
122 std::string mdpOutputFileName_;
123 std::string tprFileName_;
124 std::string logFileName_;
125 std::string edrFileName_;
126 std::string cptFileName_;
127 std::string swapFileName_;
132 /*! \libinternal \brief Declares test fixture base class for
133 * integration tests of mdrun functionality
135 * Derived fixture classes (or individual test cases) that might have
136 * specific requirements should assert that behaviour, rather than
137 * hard-code the requirements. A test that (for example) can't run
138 * with more than one thread should report that as a diagnostic, so the
139 * person running the test (or designing the test harness) can get
140 * feedback on what tests need what conditions without having to read
141 * the code of lots of tests.
143 * Specifying the execution context (such as numbers of threads and
144 * processors) is normally sensible to specify from the test harness
145 * (i.e. when CMake/CTest/the user runs a test executable), because
146 * only there is information about the hardware available. The default
147 * values for such context provided in test fixtures for mdrun should
148 * mirror the defaults for mdrun, but currently mdrun.c hard-codes
149 * those in a gmx_hw_opt_t.
151 * Any method in this class may throw std::bad_alloc if out of memory.
153 * \ingroup module_mdrun_integration_tests
155 class MdrunTestFixtureBase : public IntegrationTestFixture
158 MdrunTestFixtureBase();
159 virtual ~MdrunTestFixtureBase();
162 /*! \libinternal \brief Declares test fixture class for integration
163 * tests of mdrun functionality that use a single call of mdrun
165 * Any method in this class may throw std::bad_alloc if out of memory.
167 * \ingroup module_mdrun_integration_tests
169 class MdrunTestFixture : public IntegrationTestFixture
173 virtual ~MdrunTestFixture();
175 //! Helper object to manage the preparation for and call of mdrun
176 SimulationRunner runner_;
179 /*! \libinternal \brief
180 * Parameterized test fixture for mdrun integration tests
182 class ParameterizedMdrunTestFixture : public gmx::test::MdrunTestFixture,
183 public ::testing::WithParamInterface<const char *>