Gromacs
2025.0-dev-20241024-0bc3295
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#include "gmxpre.h"
#include "gromacs/mdlib/updategroups.h"
#include <string>
#include <utility>
#include <variant>
#include <vector>
#include <gtest/gtest.h>
#include "gromacs/topology/block.h"
#include "gromacs/topology/forcefieldparameters.h"
#include "gromacs/topology/idef.h"
#include "gromacs/topology/ifunc.h"
#include "gromacs/topology/topology.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/logger.h"
#include "gromacs/utility/real.h"
#include "testutils/loggertest.h"
#include "testutils/testasserts.h"
Tests for the update groups functionality.
Classes | |
class | gmx::test::anonymous_namespace{updategroups.cpp}::UpdateGroupsTest |
Test fixture class. More... | |
Functions | |
gmx_moltype_t | gmx::test::anonymous_namespace{updategroups.cpp}::flexibleEthaneUA () |
Returns a flexible ethane united-atom molecule. | |
gmx_moltype_t | gmx::test::anonymous_namespace{updategroups.cpp}::ethaneUA () |
Returns an ethane united-atom molecule. | |
gmx_moltype_t | gmx::test::anonymous_namespace{updategroups.cpp}::methane () |
Returns a methane molecule. | |
gmx_moltype_t | gmx::test::anonymous_namespace{updategroups.cpp}::ethane () |
Returns an ethane molecule. | |
gmx_moltype_t | gmx::test::anonymous_namespace{updategroups.cpp}::butaneUA () |
Returns a butane fully-constrained united-atom molecule. | |
gmx_moltype_t | gmx::test::anonymous_namespace{updategroups.cpp}::waterThreeSite () |
Returns a three-site water molecule. | |
gmx_moltype_t | gmx::test::anonymous_namespace{updategroups.cpp}::waterFourSite () |
Returns a four-site water molecule with virtual site. | |
gmx_moltype_t | gmx::test::anonymous_namespace{updategroups.cpp}::waterFlexAngle () |
Returns a water molecule with flexible angle. | |