Gromacs
2022-beta1
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#include "gmxpre.h"
#include <map>
#include <memory>
#include <string>
#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/utility/stringutil.h"
#include "testutils/mpitest.h"
#include "testutils/refdata.h"
#include "testutils/simulationdatabase.h"
#include "testutils/testasserts.h"
#include "energycomparison.h"
#include "moduletest.h"
Tests for mdrun pull functionality.
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. | |
Variables | |
std::unordered_map < std::string, FloatingPointTolerance > | gmx::test::anonymous_namespace{pull.cpp}::energyToleranceForSystem_g |
Database of energy tolerances on the various systems. More... | |
std::unordered_map < std::string, FloatingPointTolerance > | gmx::test::anonymous_namespace{pull.cpp}::pressureToleranceForSystem_g |
Database of pressure tolerances on the various systems. More... | |
const std::unordered_map < std::string, std::vector < std::pair< std::string, std::string > > > | gmx::test::anonymous_namespace{pull.cpp}::c_mdpPullParams |