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Merge pull request #3800 from jrgissing/fix/deposit-per_atom_property_bug

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fix deposit: per atom property bug
This commit is contained in:
Axel Kohlmeyer
2023-06-01 14:19:53 -04:00
committed by GitHub
parent 869780828b a0461d29dd
commit 77340921ff
1 changed files with 10 additions and 6 deletions
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16
src/atom.cpp
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@ -2129,14 +2129,18 @@ void Atom::add_molecule_atom(Molecule *onemol, int iatom, int ilocal, tagint off
// initialize custom per-atom properties to zero if present // 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 < nivector; ++i)
for (int i = 0; i < ndvector; ++i) dvector[i][ilocal] = 0.0; if (ivname[i]) ivector[i][ilocal] = 0;
for (int i = 0; i < ndvector; ++i)
if (dvname[i]) dvector[i][ilocal] = 0.0;
for (int i = 0; i < niarray; ++i) for (int i = 0; i < niarray; ++i)
for (int j = 0; j < icols[i]; ++j) if (ianame[i])
iarray[i][ilocal][j] = 0; for (int j = 0; j < icols[i]; ++j)
iarray[i][ilocal][j] = 0;
for (int i = 0; i < ndarray; ++i) for (int i = 0; i < ndarray; ++i)
for (int j = 0; j < dcols[i]; ++j) if (daname[i])
darray[i][ilocal][j] = 0.0; for (int j = 0; j < dcols[i]; ++j)
darray[i][ilocal][j] = 0.0;
if (molecular != Atom::MOLECULAR) return; if (molecular != Atom::MOLECULAR) return;