simple_mdrun.cpp File Reference

#include "gmxpre.h"
#include <map>
#include <memory>
#include <string>
#include <tuple>
#include <unordered_map>
#include <vector>
#include <gtest/gtest.h>
#include "gromacs/options/filenameoption.h"
#include "gromacs/topology/idef.h"
#include "gromacs/topology/ifunc.h"
#include "gromacs/trajectory/trajectoryframe.h"
#include "gromacs/utility/basenetwork.h"
#include "gromacs/utility/filestream.h"
#include "gromacs/utility/strconvert.h"
#include "gromacs/utility/stringutil.h"
#include "testutils/mpitest.h"
#include "testutils/refdata.h"
#include "testutils/simulationdatabase.h"
#include "testutils/testasserts.h"
#include "testutils/xvgtest.h"
#include "energycomparison.h"
#include "moduletest.h"
#include "trajectoryreader.h"

Include dependency graph for simple_mdrun.cpp:

Description

Simple tests for the mdrun functionality.

Author

David van der Spoel david.nosp@m..van.nosp@m.dersp.nosp@m.oel@.nosp@m.icm.u.nosp@m.u.se

Classes
class	gmx::test::anonymous_namespace{simple_mdrun.cpp}::SimpleMdrunTest
	Test fixture base for simple mdrun systems. More...

Typedefs
using	gmx::test::anonymous_namespace{simple_mdrun.cpp}::MdpField = MdpFieldValues::value_type
	Helper type.

Variables
std::unordered_map < std::string, FloatingPointTolerance >	gmx::test::anonymous_namespace{simple_mdrun.cpp}::energyToleranceForSystem_g
	Database of enerngy tolerances for MD integrator on the various systems. More...
std::unordered_map < std::string, FloatingPointTolerance >	gmx::test::anonymous_namespace{simple_mdrun.cpp}::pressureToleranceForSystem_g
	Database of pressure tolerances for MD integrator on the various systems. More...