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37 * Helper classes for tests that compare the results of equivalent
38 * simulation runs. Currently used for the rerun and the simulator
41 * \author Mark Abraham <mark.j.abraham@gmail.com>
42 * \author Pascal Merz <pascal.merz@me.com>
43 * \ingroup module_mdrun_integration_tests
46 #ifndef GMX_PROGRAMS_MDRUN_TESTS_SIMULATORCOMPARISON_H
47 #define GMX_PROGRAMS_MDRUN_TESTS_SIMULATORCOMPARISON_H
51 #include "energycomparison.h"
52 #include "trajectorycomparison.h"
58 class SimulationRunner;
60 typedef std::tuple<std::string, std::string> SimulationOptionTuple;
62 void runGrompp(SimulationRunner* runner,
63 const std::vector<SimulationOptionTuple>& options = std::vector<SimulationOptionTuple>());
65 void runMdrun(SimulationRunner* runner,
66 const std::vector<SimulationOptionTuple>& options = std::vector<SimulationOptionTuple>());
68 void compareEnergies(const std::string& edr1Name,
69 const std::string& edr2Name,
70 const EnergyTermsToCompare& energyTermsToCompare);
72 void compareTrajectories(const std::string& trajectory1Name,
73 const std::string& trajectory2Name,
74 const TrajectoryComparison& trajectoryComparison);
79 #endif // GMX_PROGRAMS_MDRUN_TESTS_SIMULATORCOMPARISON_H