leapfrog.cpp File Reference

#include "gmxpre.h"
#include <cmath>
#include <memory>
#include <string>
#include <vector>
#include <gtest/gtest.h>
#include "gromacs/hardware/device_management.h"
#include "gromacs/math/paddedvector.h"
#include "gromacs/math/vec.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/mdtypes/mdatom.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 "leapfrogtestdata.h"
#include "leapfrogtestrunners.h"

Include dependency graph for leapfrog.cpp:

Description

Tests for the Leap-Frog integrator.

The test creates a system of independent particles exerting constant external forces and makes several numerical integration timesteps. The results are compared with the analytical solution (for the systems without the temperature coupling) and with the pre-computed reference values. The tests use runners that are created for each available implementation of the tested algorithm.

Todo:

Add tests for integrators with pressure control.

Add PBC handling test.

Author

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

Classes
struct	gmx::test::anonymous_namespace{leapfrog.cpp}::LeapFrogTestParameters
	The parameters for the test. More...
class	gmx::test::anonymous_namespace{leapfrog.cpp}::LeapFrogTest
	Test fixture for LeapFrog integrator. More...

Variables
const LeapFrogTestParameters	gmx::test::anonymous_namespace{leapfrog.cpp}::parametersSets []
	The set of parameters combinations to run the test on. More...