Gromacs
2020.1
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#include "gmxpre.h"
#include "testutils/mpitest.h"
#include "testutils/setenv.h"
#include "testutils/simulationdatabase.h"
#include "energycomparison.h"
#include "energyreader.h"
#include "mdruncomparison.h"
#include "moduletest.h"
#include "trajectorycomparison.h"
#include "trajectoryreader.h"
Helper classes for tests that compare the results of equivalent simulation runs. Currently used for the rerun and the simulator tests.
Functions | |
template<bool doEnvironmentVariable, bool doRerun> | |
void | gmx::test::anonymous_namespace{simulatorcomparison.cpp}::executeSimulatorComparisonTestImpl (TestFileManager *fileManager, SimulationRunner *runner, const std::string &simulationName, int maxWarningsTolerated, const MdpFieldValues &mdpFieldValues, const EnergyTermsToCompare &energyTermsToCompare, const TrajectoryComparison &trajectoryComparison, const std::string &environmentVariable) |
Run grompp and mdrun for both sets of mdp field values. | |
template<typename... Args> | |
void | gmx::test::executeSimulatorComparisonTest (const std::string &environmentVariable, Args &&...args) |
Run and compare a simulator run with and without an environment variable. More... | |
template<typename... Args> | |
void | gmx::test::executeRerunTest (Args &&...args) |
Run and compare a simulator run to its rerun. More... | |