pull.cpp File Reference

#include "gmxpre.h"
#include <cstdio>
#include <map>
#include <memory>
#include <regex>
#include <string>
#include <tuple>
#include <unordered_map>
#include <utility>
#include <vector>
#include <gtest/gtest.h>
#include "gromacs/options/filenameoption.h"
#include "gromacs/topology/idef.h"
#include "gromacs/topology/ifunc.h"
#include "gromacs/utility/stringutil.h"
#include "testutils/cmdlinetest.h"
#include "testutils/mpitest.h"
#include "testutils/refdata.h"
#include "testutils/simulationdatabase.h"
#include "testutils/testasserts.h"
#include "energycomparison.h"
#include "moduletest.h"

Include dependency graph for pull.cpp:

Description

Tests for mdrun pull functionality.

Author

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

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

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

Functions
void	gmx::test::anonymous_namespace{pull.cpp}::addBasicMdpValues (MdpFieldValues *mdpFieldValues)
	Adds integrator and nonbonded parameter setup.
bool	gmx::test::anonymous_namespace{pull.cpp}::isTransformationPullSetup (const std::string &pullSetupName)

Variables
std::unordered_map < std::string, double >	gmx::test::anonymous_namespace{pull.cpp}::energyToleranceForSystem_g = { { { "spc216", 1e-4 } } }
	Database of energy tolerances on the various systems.
std::unordered_map < std::string, double >	gmx::test::anonymous_namespace{pull.cpp}::pressureToleranceForSystem_g = { { { "spc216", 2e-4 } } }
	Database of pressure tolerances on the various systems.
const std::unordered_map < std::string, std::vector < std::pair< std::string, std::string > > >	gmx::test::anonymous_namespace{pull.cpp}::c_mdpPullParams