constr.cpp File Reference

#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/gpu_utils/capabilities.h"
#include "gromacs/math/paddedvector.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 "gromacs/utility/vec.h"
#include "gromacs/utility/vectypes.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"

Include dependency graph for constr.cpp:

Description

SHAKE and LINCS tests.

Todo:

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

Author

Artem Zhmurov zhmur.nosp@m.ov@g.nosp@m.mail..nosp@m.com

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