Gromacs
2020.3
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Test fixture base for comparing a simulator with one that does everything every step.
This test ensures that two simulator code paths called via different mdp options yield identical energy trajectories, up to some (arbitrary) precision.
These tests are useful to check that periodic actions implemented in simulators are correct, and that different code paths expected to yield identical results are equivalent.
Public Member Functions | |
void | doMdrun (const PeriodicOutputParameters &output) |
Run mdrun with given output parameters. | |
void | prepareReferenceData () |
Generate reference data from mdrun writing everything every step. | |
Public Attributes | |
ReferenceFileNames | referenceFileNames_ = { fileManager_.getTemporaryFilePath("reference.edr") } |
Names for the output files from the reference mdrun call. | |
EnergyComparison | energyComparison_ { EnergyComparison::s_defaultEnergyTermsToCompare } |
Functor for energy comparison. | |
std::vector< std::string > | namesOfEnergiesToMatch_ = energyComparison_.getEnergyNames() |
Names of energies compared by energyComparison_. | |
Public Attributes inherited from gmx::test::MdrunTestFixture | |
TestFileManager | fileManager_ |
Manages temporary files during the test. | |
SimulationRunner | runner_ |
Helper object to manage the preparation for and call of mdrun. | |