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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...
 
std::vector< std::string > gmx::test::anonymous_namespace{simple_mdrun.cpp}::systemsToTest_g = { "angles1" }
 Containers of systems to test.
 
std::vector< std::string > gmx::test::anonymous_namespace{simple_mdrun.cpp}::md_g = { "md", "md-vv" }