*/
class SimulationRunner
{
- public:
- //! Initializes a runner with given manager for temporary files.
- explicit SimulationRunner(TestFileManager *fileManager);
+public:
+ //! Initializes a runner with given manager for temporary files.
+ explicit SimulationRunner(TestFileManager* fileManager);
- //! Use an empty .mdp file as input to grompp
- void useEmptyMdpFile();
- //! Use a given string as input to grompp
- void useStringAsMdpFile(const char *mdpString);
- //! Use a given string as input to grompp
- void useStringAsMdpFile(const std::string &mdpString);
- //! Use a string as -n input to grompp
- void useStringAsNdxFile(const char *ndxString);
- //! Use a standard .top and .g96 file as input to grompp
- void useTopG96AndNdxFromDatabase(const std::string &name);
- //! Use a standard .top and .gro file as input to grompp
- void useTopGroAndNdxFromDatabase(const std::string &name);
- //! Use a standard .gro file as input to grompp
- void useGroFromDatabase(const char *name);
- //! Calls grompp (on rank 0, with a customized command line) to prepare for the mdrun test
- int callGrompp(const CommandLine &callerRef);
- //! Convenience wrapper for a default call to \c callGrompp
- int callGrompp();
- //! Calls grompp (on this rank, with a customized command line) to prepare for the mdrun test
- int callGromppOnThisRank(const CommandLine &callerRef);
- //! Convenience wrapper for a default call to \c callGromppOnThisRank
- int callGromppOnThisRank();
- //! Calls nmeig for testing
- int callNmeig();
- //! Calls mdrun for testing with a customized command line
- int callMdrun(const CommandLine &callerRef);
- /*! \brief Convenience wrapper for calling mdrun for testing
- * with default command line */
- int callMdrun();
- //! Calls convert-tpr on this rank to set a new number of steps in the tpr.
- int changeTprNsteps(int nsteps);
+ //! Use an empty .mdp file as input to grompp
+ void useEmptyMdpFile();
+ //! Use a given string as input to grompp
+ void useStringAsMdpFile(const char* mdpString);
+ //! Use a given string as input to grompp
+ void useStringAsMdpFile(const std::string& mdpString);
+ //! Use a string as -n input to grompp
+ void useStringAsNdxFile(const char* ndxString);
+ //! Use a standard .top and .g96 file as input to grompp
+ void useTopG96AndNdxFromDatabase(const std::string& name);
+ //! Use a standard .top and .gro file as input to grompp
+ void useTopGroAndNdxFromDatabase(const std::string& name);
+ //! Use a standard .gro file as input to grompp
+ void useGroFromDatabase(const char* name);
+ //! Calls grompp (on rank 0, with a customized command line) to prepare for the mdrun test
+ int callGrompp(const CommandLine& callerRef);
+ //! Convenience wrapper for a default call to \c callGrompp
+ int callGrompp();
+ //! Calls grompp (on this rank, with a customized command line) to prepare for the mdrun test
+ int callGromppOnThisRank(const CommandLine& callerRef);
+ //! Convenience wrapper for a default call to \c callGromppOnThisRank
+ int callGromppOnThisRank();
+ //! Calls nmeig for testing
+ int callNmeig();
+ //! Calls mdrun for testing with a customized command line
+ int callMdrun(const CommandLine& callerRef);
+ /*! \brief Convenience wrapper for calling mdrun for testing
+ * with default command line */
+ int callMdrun();
+ //! Calls convert-tpr on this rank to set a new number of steps in the tpr.
+ int changeTprNsteps(int nsteps);
- //@{
- /*! \name Names for frequently used grompp and mdrun output files
- *
- * These strings can be set to point to files present in the
- * source tree, or to temporary files created for the test
- * fixture. In the latter case,
- * IntegrationTestFixture::fileManager_ should be used to fill
- * these strings with paths to files, so that they are created
- * in a temporary directory and (by default behaviour of
- * TestFileManager) deleted when the test is complete.
- */
- std::string topFileName_;
- std::string groFileName_;
- std::string fullPrecisionTrajectoryFileName_;
- std::string reducedPrecisionTrajectoryFileName_;
- std::string groOutputFileName_;
- std::string ndxFileName_;
- std::string mdpOutputFileName_;
- std::string tprFileName_;
- std::string logFileName_;
- std::string edrFileName_;
- std::string mtxFileName_;
- std::string cptFileName_;
- std::string swapFileName_;
- int nsteps_;
- //@}
- //! What will be written into a temporary mdp file before the grompp call
- std::string mdpInputContents_;
+ //@{
+ /*! \name Names for frequently used grompp and mdrun output files
+ *
+ * These strings can be set to point to files present in the
+ * source tree, or to temporary files created for the test
+ * fixture. In the latter case,
+ * IntegrationTestFixture::fileManager_ should be used to fill
+ * these strings with paths to files, so that they are created
+ * in a temporary directory and (by default behaviour of
+ * TestFileManager) deleted when the test is complete.
+ */
+ std::string topFileName_;
+ std::string groFileName_;
+ std::string fullPrecisionTrajectoryFileName_;
+ std::string reducedPrecisionTrajectoryFileName_;
+ std::string groOutputFileName_;
+ std::string ndxFileName_;
+ std::string mdpOutputFileName_;
+ std::string tprFileName_;
+ std::string logFileName_;
+ std::string edrFileName_;
+ std::string mtxFileName_;
+ std::string cptFileName_;
+ std::string swapFileName_;
+ int nsteps_;
+ //@}
+ //! What will be written into a temporary mdp file before the grompp call
+ std::string mdpInputContents_;
- private:
- TestFileManager &fileManager_;
+private:
+ TestFileManager& fileManager_;
- GMX_DISALLOW_COPY_AND_ASSIGN(SimulationRunner);
+ GMX_DISALLOW_COPY_AND_ASSIGN(SimulationRunner);
};
/*! \internal
*/
class MdrunTestFixtureBase : public ::testing::Test
{
- public:
- MdrunTestFixtureBase();
- ~MdrunTestFixtureBase() override;
+public:
+ MdrunTestFixtureBase();
+ ~MdrunTestFixtureBase() override;
};
/*! \internal
*/
class MdrunTestFixture : public ::testing::Test
{
- public:
- MdrunTestFixture();
- ~MdrunTestFixture() override;
+public:
+ MdrunTestFixture();
+ ~MdrunTestFixture() override;
- //! Manages temporary files during the test.
- TestFileManager fileManager_;
- //! Helper object to manage the preparation for and call of mdrun
- SimulationRunner runner_;
+ //! Manages temporary files during the test.
+ TestFileManager fileManager_;
+ //! Helper object to manage the preparation for and call of mdrun
+ SimulationRunner runner_;
};
/*! \internal
* \brief
* Parameterized test fixture for mdrun integration tests
*/
-class ParameterizedMdrunTestFixture : public gmx::test::MdrunTestFixture,
- public ::testing::WithParamInterface<const char *>
+class ParameterizedMdrunTestFixture :
+ public gmx::test::MdrunTestFixture,
+ public ::testing::WithParamInterface<const char*>
{
};
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff