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38 * Implements the Nbnxm class
40 * \author Berk Hess <hess@kth.se>
41 * \ingroup module_nbnxm
48 #include "gromacs/domdec/domdec_struct.h"
49 #include "gromacs/nbnxm/atomdata.h"
55 void nbnxn_put_on_grid(nonbonded_verlet_t *nb_verlet,
58 const rvec lowerCorner,
59 const rvec upperCorner,
60 const gmx::UpdateGroupsCog *updateGroupsCog,
65 gmx::ArrayRef<const gmx::RVec> x,
69 nb_verlet->pairSearch_->putOnGrid(box, ddZone, lowerCorner, upperCorner,
70 updateGroupsCog, atomStart, atomEnd, atomDensity,
71 atinfo, x, numAtomsMoved, move,
72 nb_verlet->nbat.get());
75 /* Calls nbnxn_put_on_grid for all non-local domains */
76 void nbnxn_put_on_grid_nonlocal(nonbonded_verlet_t *nbv,
77 const struct gmx_domdec_zones_t *zones,
79 gmx::ArrayRef<const gmx::RVec> x)
81 for (int zone = 1; zone < zones->n; zone++)
84 for (int d = 0; d < DIM; d++)
86 c0[d] = zones->size[zone].bb_x0[d];
87 c1[d] = zones->size[zone].bb_x1[d];
90 nbnxn_put_on_grid(nbv, nullptr,
93 zones->cg_range[zone],
94 zones->cg_range[zone+1],
102 gmx::ArrayRef<const int> nonbonded_verlet_t::getLocalAtomOrder() const
104 /* Return the atom order for the home cell (index 0) */
105 const Nbnxm::Grid &grid = pairSearch_->gridSet().grids()[0];
107 const int numIndices = grid.atomIndexEnd() - grid.firstAtomInColumn(0);
109 return gmx::constArrayRefFromArray(pairSearch_->gridSet().atomIndices().data(), numIndices);
112 void nonbonded_verlet_t::setLocalAtomOrder()
114 pairSearch_->setLocalAtomOrder();
117 void nonbonded_verlet_t::setAtomProperties(const t_mdatoms &mdatoms,
120 nbnxn_atomdata_set(nbat.get(), *pairSearch_, &mdatoms, &atinfo);
123 void nonbonded_verlet_t::setCoordinates(const Nbnxm::AtomLocality locality,
124 const bool fillLocal,
125 gmx::ArrayRef<const gmx::RVec> x,
126 gmx_wallcycle *wcycle)
128 nbnxn_atomdata_copy_x_to_nbat_x(*pairSearch_, locality, fillLocal,
129 as_rvec_array(x.data()),
133 void nonbonded_verlet_t::getLocalNumCells(int *numCellsX,
134 int *numCellsY) const
136 pairSearch_->gridSet().getLocalNumCells(numCellsX, numCellsY);
139 gmx::ArrayRef<const int> nonbonded_verlet_t::getGridIndices() const
141 return pairSearch_->gridSet().cells();