Gromacs
2026.0-dev-20241121-c76fa1e
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#include "gmxpre.h"
#include "gromacs/mdlib/constr.h"
#include "config.h"
#include <cassert>
#include <cmath>
#include <memory>
#include <ostream>
#include <string>
#include <tuple>
#include <unordered_map>
#include <vector>
#include <gtest/gtest.h>
#include "gromacs/math/paddedvector.h"
#include "gromacs/math/vec.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/mdtypes/md_enums.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/enumerationhelpers.h"
#include "gromacs/utility/real.h"
#include "gromacs/utility/stringutil.h"
#include "testutils/refdata.h"
#include "testutils/test_device.h"
#include "testutils/test_hardware_environment.h"
#include "testutils/testasserts.h"
#include "constrtestdata.h"
#include "constrtestrunners.h"
SHAKE and LINCS tests.
Better tests for virial are needed.
Tests for bigger systems to test threads synchronization, reduction, etc. on the GPU.
Tests for algorithms for derivatives.
Free-energy perturbation tests
Classes | |
class | gmx::test::anonymous_namespace{constr.cpp}::ConstraintsVerifier |
Helper class for checking constraints against reference data. More... | |
class | gmx::test::anonymous_namespace{constr.cpp}::ConstraintsTest |
Test fixture for constraints. More... | |
Functions | |
static void | PrintTo (const t_pbc &pbc, std::ostream *os) |
Helper function to convert t_pbc into string and make test failure messages readable. | |
void | gmx::test::anonymous_namespace{constr.cpp}::PrintTo (const ConstraintsTestSystem &constraintsTestSystem, std::ostream *os) |
Helper function to convert ConstraintsTestSystem into string and make test failure messages readable. | |
Variables | |
const std::vector< t_pbc > | gmx::test::anonymous_namespace{constr.cpp}::c_pbcs |
const std::vector < ConstraintsTestSystem > | gmx::test::anonymous_namespace{constr.cpp}::c_constraintsTestSystemList |