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recover read_restart and read_data capability for fix property/atom

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This commit is contained in:
Axel Kohlmeyer
2022-04-13 12:41:40 -04:00
parent ef4e41d2a2
commit 0f1097d7e6
3 changed files with 14 additions and 27 deletions
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16
src/atom.cpp
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@ -1926,8 +1926,7 @@ int Atom::find_molecule(char *id)
called by fixes and commands that add molecules
------------------------------------------------------------------------- */
void Atom::add_molecule_atom(Molecule *onemol, int iatom,
int ilocal, tagint offset)
void Atom::add_molecule_atom(Molecule *onemol, int iatom, int ilocal, tagint offset)
{
if (onemol->qflag && q_flag) q[ilocal] = onemol->q[iatom];
if (onemol->radiusflag && radius_flag) radius[ilocal] = onemol->radius[iatom];
@ -1942,6 +1941,19 @@ void Atom::add_molecule_atom(Molecule *onemol, int iatom,
onemol->avec_body->set_quat(ilocal,onemol->quat_external);
}
// initialize custom per-atom properties to zero if present
for (int i = 0; i < nivector; ++i)
ivector[i][ilocal] = 0;
for (int i = 0; i < ndvector; ++i)
dvector[i][ilocal] = 0.0;
for (int i = 0; i < niarray; ++i)
for (int j = 0; j < icols[i]; ++j)
iarray[i][ilocal][j] = 0;
for (int i = 0; i < ndarray; ++i)
for (int j = 0; j < dcols[i]; ++j)
darray[i][ilocal][j] = 0.0;
if (molecular != Atom::MOLECULAR) return;
// add bond topology info