ICODE-ADC/lammps
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correctly initialize radius and molecule id

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This commit is contained in:
Axel Kohlmeyer
2022-05-07 21:24:08 -04:00
parent 60b9fd2db8
commit e9b1ca16a3
1 changed files with 3 additions and 2 deletions
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src/create_atoms.cpp
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@ -908,8 +908,9 @@ int CreateAtoms::add_tricenter(const double vert[3][3], tagint molid, double rad
(center[1] < subhi[1]) && (center[2] >= sublo[2]) && (center[2] < subhi[2])) { (center[1] < subhi[1]) && (center[2] >= sublo[2]) && (center[2] < subhi[2])) {
atom->avec->create_atom(ntype, center); atom->avec->create_atom(ntype, center);
if (atom->radius_flag) atom->radius[ilocal] = ravg * radiusscale; int idx = atom->nlocal-1;
if (atom->molecule_flag) atom->molecule[ilocal] = molid; if (atom->radius_flag) atom->radius[idx] = ravg * radiusscale;
if (atom->molecule_flag) atom->molecule[idx] = molid;
++ilocal; ++ilocal;
} }
} }