Gromacs  2020.4
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simulatorcomparison.cpp File Reference
#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"
+ Include dependency graph for simulatorcomparison.cpp:
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Description

Helper classes for tests that compare the results of equivalent simulation runs. Currently used for the rerun and the simulator tests.

Author
Mark Abraham mark..nosp@m.j.ab.nosp@m.raham.nosp@m.@gma.nosp@m.il.co.nosp@m.m
Pascal Merz pasca.nosp@m.l.me.nosp@m.rz@me.nosp@m..com

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...