Gromacs
2020.1
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#include "gmxpre.h"
#include "leapfrogtestrunners.h"
#include "config.h"
#include <assert.h>
#include <cmath>
#include <algorithm>
#include <unordered_map>
#include <vector>
#include "gromacs/math/vec.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/mdlib/gmx_omp_nthreads.h"
#include "gromacs/mdlib/update.h"
#include "gromacs/mdtypes/group.h"
#include "gromacs/mdtypes/mdatom.h"
#include "gromacs/utility/arrayref.h"
#include "testutils/testasserts.h"
#include "leapfrogtestdata.h"
Runner for CPU-based implementation of the integrator.
Functions | |
void | gmx::test::integrateLeapFrogSimple (LeapFrogTestData *testData, int numSteps) |
Integrate using CPU version of Leap-Frog. More... | |