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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 Helper object for running grompp and mdrun in
65 * integration tests of mdrun functionality
67 * Objects of this class are intended to be owned by
68 * IntegrationTestFixture objects, and an IntegrationTestFixture
69 * object might own more than one SimulationRunner.
71 * The setup phase creates various temporary files for input and
72 * output that are common for mdrun tests, using the file manager
73 * object of the fixture that owns this object. Individual tests
74 * should create any extra filenames similarly, so that the test
75 * users's current working directory does not get littered with files
76 * left over from tests.
78 * Any method in this class may throw std::bad_alloc if out of memory.
80 * By default, the convenience methods callGrompp() and callMdrun()
81 * just prepare and run a default call to mdrun. If there is a need to
82 * customize the command-line for grompp or mdrun (e.g. to invoke
83 * -maxwarn n, or -reprod), then make a CommandLine object with the
84 * appropriate flags and pass that into the routines that accept such.
86 * \ingroup module_mdrun_integration_tests
88 class SimulationRunner
91 //! Initializes a runner with given manager for temporary files.
92 explicit SimulationRunner(TestFileManager* fileManager);
94 //! Use an empty .mdp file as input to grompp
95 void useEmptyMdpFile();
96 //! Use a given string as input to grompp
97 void useStringAsMdpFile(const char* mdpString);
98 //! Use a given string as input to grompp
99 void useStringAsMdpFile(const std::string& mdpString);
100 //! Use a string as -n input to grompp
101 void useStringAsNdxFile(const char* ndxString);
102 //! Use a standard .top and .g96 file as input to grompp
103 void useTopG96AndNdxFromDatabase(const std::string& name);
104 //! Use a standard .top and .gro file as input to grompp
105 void useTopGroAndNdxFromDatabase(const std::string& name);
106 //! Use a standard .gro file as input to grompp
107 void useGroFromDatabase(const char* name);
108 //! Calls grompp (on rank 0, with a customized command line) to prepare for the mdrun test
109 int callGrompp(const CommandLine& callerRef);
110 //! Convenience wrapper for a default call to \c callGrompp
112 //! Calls grompp (on this rank, with a customized command line) to prepare for the mdrun test
113 int callGromppOnThisRank(const CommandLine& callerRef);
114 //! Convenience wrapper for a default call to \c callGromppOnThisRank
115 int callGromppOnThisRank();
116 //! Calls nmeig for testing
118 //! Calls mdrun for testing with a customized command line
119 int callMdrun(const CommandLine& callerRef);
120 /*! \brief Convenience wrapper for calling mdrun for testing
121 * with default command line */
123 //! Calls convert-tpr on this rank to set a new number of steps in the tpr.
124 int changeTprNsteps(int nsteps);
127 /*! \name Names for frequently used grompp and mdrun output files
129 * These strings can be set to point to files present in the
130 * source tree, or to temporary files created for the test
131 * fixture. In the latter case,
132 * IntegrationTestFixture::fileManager_ should be used to fill
133 * these strings with paths to files, so that they are created
134 * in a temporary directory and (by default behaviour of
135 * TestFileManager) deleted when the test is complete.
137 std::string topFileName_;
138 std::string groFileName_;
139 std::string fullPrecisionTrajectoryFileName_;
140 std::string reducedPrecisionTrajectoryFileName_;
141 std::string groOutputFileName_;
142 std::string ndxFileName_;
143 std::string mdpOutputFileName_;
144 std::string tprFileName_;
145 std::string logFileName_;
146 std::string edrFileName_;
147 std::string mtxFileName_;
148 std::string cptFileName_;
149 std::string swapFileName_;
152 //! What will be written into a temporary mdp file before the grompp call
153 std::string mdpInputContents_;
156 TestFileManager& fileManager_;
158 GMX_DISALLOW_COPY_AND_ASSIGN(SimulationRunner);
162 * \brief Declares test fixture base class for
163 * integration tests of mdrun functionality
165 * Derived fixture classes (or individual test cases) that might have
166 * specific requirements should assert that behaviour, rather than
167 * hard-code the requirements. A test that (for example) can't run
168 * with more than one thread should report that as a diagnostic, so the
169 * person running the test (or designing the test harness) can get
170 * feedback on what tests need what conditions without having to read
171 * the code of lots of tests.
173 * Specifying the execution context (such as numbers of threads and
174 * processors) is normally sensible to specify from the test harness
175 * (i.e. when CMake/CTest/the user runs a test executable), because
176 * only there is information about the hardware available. The default
177 * values for such context provided in test fixtures for mdrun should
178 * mirror the defaults for mdrun, but currently mdrun.c hard-codes
179 * those in a gmx_hw_opt_t.
181 * Any method in this class may throw std::bad_alloc if out of memory.
183 * \ingroup module_mdrun_integration_tests
185 class MdrunTestFixtureBase : public ::testing::Test
188 MdrunTestFixtureBase();
189 ~MdrunTestFixtureBase() override;
193 * \brief Declares test fixture class for integration
194 * tests of mdrun functionality that use a single call of mdrun
196 * Any method in this class may throw std::bad_alloc if out of memory.
198 * \ingroup module_mdrun_integration_tests
200 class MdrunTestFixture : public ::testing::Test
204 ~MdrunTestFixture() override;
206 //! Manages temporary files during the test.
207 TestFileManager fileManager_;
208 //! Helper object to manage the preparation for and call of mdrun
209 SimulationRunner runner_;
214 * Parameterized test fixture for mdrun integration tests
216 class ParameterizedMdrunTestFixture :
217 public gmx::test::MdrunTestFixture,
218 public ::testing::WithParamInterface<const char*>