freeenergy.cpp File Reference

#include "gmxpre.h"
#include "config.h"
#include <cstdio>
#include <algorithm>
#include <filesystem>
#include <string>
#include <tuple>
#include <vector>
#include <gtest/gtest.h>
#include "gromacs/gpu_utils/capabilities.h"
#include "gromacs/topology/ifunc.h"
#include "gromacs/utility/filestream.h"
#include "gromacs/utility/path.h"
#include "gromacs/utility/stringutil.h"
#include "testutils/mpitest.h"
#include "testutils/refdata.h"
#include "testutils/setenv.h"
#include "testutils/simulationdatabase.h"
#include "testutils/testasserts.h"
#include "testutils/testfilemanager.h"
#include "testutils/xvgtest.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 freeenergy.cpp:

Description

Tests to compare free energy simulations to reference.

Author

Pascal Merz pasca.nosp@m.l.me.nosp@m.rz@me.nosp@m..com

Typedefs
using	gmx::test::anonymous_namespace{freeenergy.cpp}::MaxNumWarnings = int
	Test fixture base for free energy calculations. More...
using	gmx::test::anonymous_namespace{freeenergy.cpp}::ListOfInteractionsToTest = std::vector< InteractionFunction >
using	gmx::test::anonymous_namespace{freeenergy.cpp}::FreeEnergyReferenceTestParams = std::tuple< std::string, MaxNumWarnings, ListOfInteractionsToTest >