Gromacs
2026.0-dev-20241212-74b8831
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#include <programs/mdrun/tests/terminationhelper.h>
Help test mdrun termination behaviour.
This helper class provides re-usable code to ensure that some termination behaviour of mdrun works. It runs a simulation that stops after a very short -maxh time, writes a checkpoint, checks that the checkpoint exists, and then restarts with it (probably doing no MD steps in the restart).
Public Member Functions | |
TerminationHelper (CommandLine *mdrunCaller, SimulationRunner *runner) | |
Constructor. | |
void | runFirstMdrun (const std::string &expectedCptFileName) |
Do a short simulation, likely terminated by -maxh. More... | |
void | runSecondMdrun () |
Check that the restart works, but don't do any more MD steps. | |
void | runSecondMdrunWithNoAppend () |
Check that the restart works without appending, but don't do any more MD steps. | |
Protected Attributes | |
CommandLine * | mdrunCaller_ |
Object to help call mdrun. | |
SimulationRunner * | runner_ |
Object to coordinate running a simulation. | |
void gmx::test::TerminationHelper::runFirstMdrun | ( | const std::string & | expectedCptFileName | ) |
Do a short simulation, likely terminated by -maxh.
[in] | expectedCptFileName | The name of the checkpoint file that mdrun will write (which has to be customizable, if we are testing a multi-simulation). |