#include "gmxpre.h"
#include "constrtestrunners.h"
#include "config.h"
#include <assert.h>
#include <cmath>
#include <algorithm>
#include <vector>
#include <gtest/gtest.h>
#include "gromacs/math/paddedvector.h"
#include "gromacs/math/vec.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/mdlib/constr.h"
#include "gromacs/mdlib/lincs.h"
#include "gromacs/mdlib/shake.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/mdtypes/inputrec.h"
#include "gromacs/mdtypes/mdatom.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/topology/block.h"
#include "gromacs/topology/idef.h"
#include "gromacs/topology/ifunc.h"
#include "gromacs/topology/topology.h"
#include "gromacs/utility/unique_cptr.h"
#include "testutils/testasserts.h"

Include dependency graph for constrtestrunners.cpp:

Description

Function to run SHAKE and LINCS on CPU.

Functions used in the test to apply constraints on the test data: CPU-based implementation and a stub for GPU-based implementation.

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

Functions
void	gmx::test::applyShake (ConstraintsTestData *testData, t_pbc pbc)
	Initialize and apply SHAKE constraints. More...

void	gmx::test::applyLincs (ConstraintsTestData *testData, t_pbc pbc)
	Initialize and apply LINCS constraints. More...