Gromacs
2024.4
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#include "gmxpre.h"
#include "gromacs/mdlib/settle.h"
#include "config.h"
#include <algorithm>
#include <unordered_map>
#include <vector>
#include <gtest/gtest.h>
#include "gromacs/hardware/device_management.h"
#include "gromacs/math/vec.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/mdlib/tests/watersystem.h"
#include "gromacs/mdtypes/mdatom.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/topology/idef.h"
#include "gromacs/topology/ifunc.h"
#include "gromacs/topology/topology.h"
#include "gromacs/utility/stringutil.h"
#include "gromacs/utility/unique_cptr.h"
#include "testutils/refdata.h"
#include "testutils/test_hardware_environment.h"
#include "testutils/testasserts.h"
#include "settletestdata.h"
#include "settletestrunners.h"
Tests for SETTLE constraints.
The test runs on several small systems, containing 1 to 17 water molecules, with and without periodic boundary conditions, with and without velocity and virial updates. The CPU and GPU versions are tested, if the code was compiled with CUDA support and there is a CUDA-capable GPU in the system.
The tests check:
The test also compares the results from the CPU and GPU versions of the algorithm: final coordinates, velocities and virial should be within tolerance to one another.
Classes | |
struct | gmx::test::anonymous_namespace{settle.cpp}::SettleTestParameters |
Parameters that will vary from test to test. More... | |
class | gmx::test::anonymous_namespace{settle.cpp}::SettleTest |
Test fixture for testing SETTLE. More... | |
Variables | |
const SettleTestParameters | gmx::test::anonymous_namespace{settle.cpp}::parametersSets [] |
Sets of parameters on which to run the tests. More... | |