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35 /*! \internal \file
36 * \brief Runner for CPU-based implementation of the integrator.
37 *
38 * \author Artem Zhmurov <zhmurov@gmail.com>
39 * \ingroup module_mdlib
40 */
41 #include "gmxpre.h"
42
43 #include "leapfrogtestrunners.h"
44
45 #include "gromacs/math/vectypes.h"
46 #include "gromacs/mdlib/gmx_omp_nthreads.h"
47 #include "gromacs/mdlib/update.h"
48 #include "gromacs/utility/arrayref.h"
49
50 #include "testutils/testasserts.h"
51
52 #include "leapfrogtestdata.h"
53
54
55 namespace gmx
56 {
57 namespace test
58 {
59
integrate(LeapFrogTestData * testData,int numSteps)60 void LeapFrogHostTestRunner::integrate(LeapFrogTestData* testData, int numSteps)
61 {
62 testData->state_.x.resizeWithPadding(testData->numAtoms_);
63 testData->state_.v.resizeWithPadding(testData->numAtoms_);
64 for (int i = 0; i < testData->numAtoms_; i++)
65 {
66 testData->state_.x[i] = testData->x_[i];
67 testData->state_.v[i] = testData->v_[i];
68 }
69
70 gmx_omp_nthreads_set(emntUpdate, 1);
71
72 for (int step = 0; step < numSteps; step++)
73 {
74 testData->update_->update_coords(
75 testData->inputRecord_, step, &testData->mdAtoms_, &testData->state_, testData->f_,
76 testData->forceCalculationData_, &testData->kineticEnergyData_,
77 testData->velocityScalingMatrix_, etrtNONE, nullptr, false);
78 testData->update_->finish_update(testData->inputRecord_, &testData->mdAtoms_,
79 &testData->state_, nullptr, false);
80 }
81 const auto xp = makeArrayRef(*testData->update_->xp()).subArray(0, testData->numAtoms_);
82 for (int i = 0; i < testData->numAtoms_; i++)
83 {
84 for (int d = 0; d < DIM; d++)
85 {
86 testData->x_[i][d] = testData->state_.x[i][d];
87 testData->v_[i][d] = testData->state_.v[i][d];
88 testData->xPrime_[i][d] = xp[i][d];
89 }
90 }
91 }
92
93 } // namespace test
94 } // namespace gmx
95