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Change data layout for force arrays according to position

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti
2022-03-18 01:40:51 +01:00
parent e7737e9151
commit 719330807b
6 changed files with 41 additions and 43 deletions
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6
lammps/includes/atom.h
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@@ -52,11 +52,17 @@ extern void growAtom(Atom*);
#define atom_x(i) atom->x[(i) * 3 + 0]
#define atom_y(i) atom->x[(i) * 3 + 1]
#define atom_z(i) atom->x[(i) * 3 + 2]
#define atom_fx(i) atom->fx[(i) * 3 + 0]
#define atom_fy(i) atom->fx[(i) * 3 + 1]
#define atom_fz(i) atom->fx[(i) * 3 + 2]
#else
#define POS_DATA_LAYOUT "SoA"
#define atom_x(i) atom->x[i]
#define atom_y(i) atom->y[i]
#define atom_z(i) atom->z[i]
#define atom_fx(i) atom->fx[i]
#define atom_fy(i) atom->fy[i]
#define atom_fz(i) atom->fz[i]
#endif
#endif