multiple_time_stepping.cpp File Reference

#include "gmxpre.h"
#include <filesystem>
#include <string>
#include <tuple>
#include <gtest/gtest.h>
#include "gromacs/topology/ifunc.h"
#include "gromacs/utility/real.h"
#include "gromacs/utility/stringutil.h"
#include "testutils/mpitest.h"
#include "testutils/setenv.h"
#include "testutils/simulationdatabase.h"
#include "testutils/testasserts.h"
#include "testutils/testfilemanager.h"
#include "programs/mdrun/tests/comparison_helpers.h"
#include "programs/mdrun/tests/energycomparison.h"
#include "programs/mdrun/tests/trajectorycomparison.h"
#include "moduletest.h"
#include "simulatorcomparison.h"

Include dependency graph for multiple_time_stepping.cpp:

Description

Tests to compare that multiple time stepping is (nearly) identical to normal integration.

Author

Berk Hess hess@.nosp@m.kth..nosp@m.se

Typedefs
using	gmx::test::anonymous_namespace{multiple_time_stepping.cpp}::MtsComparisonTestParams = std::tuple< std::string, std::string >
	Test fixture base for two integration schemes. More...

Functions
EnergyTermsToCompare	gmx::test::anonymous_namespace{multiple_time_stepping.cpp}::energyTermsToCompare (const real energyTol, const real virialTol)
	Returns set of energy terms to compare with associated tolerances.