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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
43 * Declares test fixtures for general mdrun functionality.
45 * \author Mark Abraham <mark.j.abraham@gmail.com>
46 * \ingroup module_mdrun_integration_tests
48 #ifndef GMX_MDRUN_TESTS_MODULETEST_H
49 #define GMX_MDRUN_TESTS_MODULETEST_H
51 #include <gtest/gtest.h>
53 #include "gromacs/utility/classhelpers.h"
55 #include "testutils/cmdlinetest.h"
56 #include "testutils/testfilemanager.h"
64 * \brief How the mdp file of the SimulationRunner is defined
66 enum class SimulationRunnerMdpSource
68 //! The default behavior. Will result in an empty mdp file.
70 //! Mdp options are set via string using SimulationRunner::useStringAsMdpFile
72 //! Mdp options are read from a file set in SimulationRunner::useTopGroAndMdpFromFepTestDatabase
74 //! Signals the last enum entry
79 * \brief Helper object for running grompp and mdrun in
80 * integration tests of mdrun functionality
82 * Objects of this class are intended to be owned by
83 * IntegrationTestFixture objects, and an IntegrationTestFixture
84 * object might own more than one SimulationRunner.
86 * The setup phase creates various temporary files for input and
87 * output that are common for mdrun tests, using the file manager
88 * object of the fixture that owns this object. Individual tests
89 * should create any extra filenames similarly, so that the test
90 * users's current working directory does not get littered with files
91 * left over from tests.
93 * Any method in this class may throw std::bad_alloc if out of memory.
95 * By default, the convenience methods callGrompp() and callMdrun()
96 * just prepare and run a default call to mdrun. If there is a need to
97 * customize the command-line for grompp or mdrun (e.g. to invoke
98 * -maxwarn n, or -reprod), then make a CommandLine object with the
99 * appropriate flags and pass that into the routines that accept such.
101 * \ingroup module_mdrun_integration_tests
103 class SimulationRunner
106 //! Initializes a runner with given manager for temporary files.
107 explicit SimulationRunner(TestFileManager* fileManager);
109 //! Use an empty .mdp file as input to grompp
110 void useEmptyMdpFile();
111 //! Use a given string as input to grompp
112 void useStringAsMdpFile(const char* mdpString);
113 //! Use a given string as input to grompp
114 void useStringAsMdpFile(const std::string& mdpString);
115 //! Use a string as -n input to grompp
116 void useStringAsNdxFile(const char* ndxString);
117 //! Use a standard .top and .g96 file as input to grompp
118 void useTopG96AndNdxFromDatabase(const std::string& name);
119 //! Use a standard .top and .gro file as input to grompp
120 void useTopGroAndNdxFromDatabase(const std::string& name);
121 //! Use a standard .gro file as input to grompp
122 void useGroFromDatabase(const char* name);
123 //! Use .top, .gro, and .mdp from FEP test database
124 void useTopGroAndMdpFromFepTestDatabase(const std::string& name);
125 //! Calls grompp (on rank 0, with a customized command line) to prepare for the mdrun test
126 int callGrompp(const CommandLine& callerRef);
127 //! Convenience wrapper for a default call to \c callGrompp
129 //! Calls grompp (on this rank, with a customized command line) to prepare for the mdrun test
130 int callGromppOnThisRank(const CommandLine& callerRef);
131 //! Convenience wrapper for a default call to \c callGromppOnThisRank
132 int callGromppOnThisRank();
133 //! Calls nmeig for testing
135 //! Calls mdrun for testing with a customized command line
136 int callMdrun(const CommandLine& callerRef);
137 /*! \brief Convenience wrapper for calling mdrun for testing
138 * with default command line */
140 //! Calls convert-tpr on this rank to set a new number of steps in the tpr.
141 int changeTprNsteps(int nsteps);
144 /*! \name Names for frequently used grompp and mdrun output files
146 * These strings can be set to point to files present in the
147 * source tree, or to temporary files created for the test
148 * fixture. In the latter case,
149 * IntegrationTestFixture::fileManager_ should be used to fill
150 * these strings with paths to files, so that they are created
151 * in a temporary directory and (by default behaviour of
152 * TestFileManager) deleted when the test is complete.
154 std::string topFileName_;
155 std::string groFileName_;
156 std::string mdpFileName_;
157 std::string fullPrecisionTrajectoryFileName_;
158 std::string reducedPrecisionTrajectoryFileName_;
159 std::string groOutputFileName_;
160 std::string ndxFileName_;
161 std::string mdpOutputFileName_;
162 std::string tprFileName_;
163 std::string logFileName_;
164 std::string edrFileName_;
165 std::string mtxFileName_;
166 std::string cptFileName_;
167 std::string swapFileName_;
168 std::string dhdlFileName_;
171 //! How the mdp options are defined
172 SimulationRunnerMdpSource mdpSource_;
173 //! What will be written into a temporary mdp file before the grompp call
174 std::string mdpInputContents_;
177 TestFileManager& fileManager_;
179 GMX_DISALLOW_COPY_AND_ASSIGN(SimulationRunner);
183 * \brief Declares test fixture base class for
184 * integration tests of mdrun functionality
186 * Derived fixture classes (or individual test cases) that might have
187 * specific requirements should assert that behaviour, rather than
188 * hard-code the requirements. A test that (for example) can't run
189 * with more than one thread should report that as a diagnostic, so the
190 * person running the test (or designing the test harness) can get
191 * feedback on what tests need what conditions without having to read
192 * the code of lots of tests.
194 * Specifying the execution context (such as numbers of threads and
195 * processors) is normally sensible to specify from the test harness
196 * (i.e. when CMake/CTest/the user runs a test executable), because
197 * only there is information about the hardware available. The default
198 * values for such context provided in test fixtures for mdrun should
199 * mirror the defaults for mdrun, but currently mdrun.c hard-codes
200 * those in a gmx_hw_opt_t.
202 * Any method in this class may throw std::bad_alloc if out of memory.
204 * \ingroup module_mdrun_integration_tests
206 class MdrunTestFixtureBase : public ::testing::Test
209 MdrunTestFixtureBase();
210 ~MdrunTestFixtureBase() override;
214 * \brief Declares test fixture class for integration
215 * tests of mdrun functionality that use a single call of mdrun
217 * Any method in this class may throw std::bad_alloc if out of memory.
219 * \ingroup module_mdrun_integration_tests
221 class MdrunTestFixture : public ::testing::Test
225 ~MdrunTestFixture() override;
227 //! Manages temporary files during the test.
228 TestFileManager fileManager_;
229 //! Helper object to manage the preparation for and call of mdrun
230 SimulationRunner runner_;
235 * Parameterized test fixture for mdrun integration tests
237 class ParameterizedMdrunTestFixture :
238 public gmx::test::MdrunTestFixture,
239 public ::testing::WithParamInterface<const char*>