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avoid segfault when atom style peri is used in a hybrid atom style

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This commit is contained in:
Axel Kohlmeyer
2023-02-21 18:11:59 -05:00
parent 1aa7a6c8b8
commit c647be0287
1 changed files with 8 additions and 6 deletions
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14
src/PERI/atom_vec_peri.cpp
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@ -88,12 +88,13 @@ void AtomVecPeri::grow_pointers()
void AtomVecPeri::create_atom_post(int ilocal)
{
const auto xinit = atom->x;
vfrac[ilocal] = 1.0;
rmass[ilocal] = 1.0;
s0[ilocal] = DBL_MAX;
x0[ilocal][0] = x[ilocal][0];
x0[ilocal][1] = x[ilocal][1];
x0[ilocal][2] = x[ilocal][2];
x0[ilocal][0] = xinit[ilocal][0];
x0[ilocal][1] = xinit[ilocal][1];
x0[ilocal][2] = xinit[ilocal][2];
}
/* ----------------------------------------------------------------------
@ -103,10 +104,11 @@ void AtomVecPeri::create_atom_post(int ilocal)
void AtomVecPeri::data_atom_post(int ilocal)
{
const auto xinit = atom->x;
s0[ilocal] = DBL_MAX;
x0[ilocal][0] = x[ilocal][0];
x0[ilocal][1] = x[ilocal][1];
x0[ilocal][2] = x[ilocal][2];
x0[ilocal][0] = xinit[ilocal][0];
x0[ilocal][1] = xinit[ilocal][1];
x0[ilocal][2] = xinit[ilocal][2];
if (rmass[ilocal] <= 0.0) error->one(FLERR, "Invalid mass in Atoms section of data file");
}