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have compute property/atom output shape parameters as diameters not radii consistent with the manual

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Axel Kohlmeyer
2020-07-05 16:44:44 -04:00
parent e2a07acb71
commit 443cc4445e
1 changed files with 3 additions and 3 deletions
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6
src/compute_property_atom.cpp
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@ -1274,7 +1274,7 @@ void ComputePropertyAtom::pack_shapex(int n)
for (int i = 0; i < nlocal; i++) { for (int i = 0; i < nlocal; i++) {
if ((mask[i] & groupbit) && ellipsoid[i] >= 0) if ((mask[i] & groupbit) && ellipsoid[i] >= 0)
buf[n] = bonus[ellipsoid[i]].shape[0]; buf[n] = 2.0*bonus[ellipsoid[i]].shape[0];
else buf[n] = 0.0; else buf[n] = 0.0;
n += nvalues; n += nvalues;
} }
@ -1291,7 +1291,7 @@ void ComputePropertyAtom::pack_shapey(int n)
for (int i = 0; i < nlocal; i++) { for (int i = 0; i < nlocal; i++) {
if ((mask[i] & groupbit) && ellipsoid[i] >= 0) if ((mask[i] & groupbit) && ellipsoid[i] >= 0)
buf[n] = bonus[ellipsoid[i]].shape[1]; buf[n] = 2.0*bonus[ellipsoid[i]].shape[1];
else buf[n] = 0.0; else buf[n] = 0.0;
n += nvalues; n += nvalues;
} }
@ -1308,7 +1308,7 @@ void ComputePropertyAtom::pack_shapez(int n)
for (int i = 0; i < nlocal; i++) { for (int i = 0; i < nlocal; i++) {
if ((mask[i] & groupbit) && ellipsoid[i] >= 0) if ((mask[i] & groupbit) && ellipsoid[i] >= 0)
buf[n] = bonus[ellipsoid[i]].shape[2]; buf[n] = 2.0*bonus[ellipsoid[i]].shape[2];
else buf[n] = 0.0; else buf[n] = 0.0;
n += nvalues; n += nvalues;
} }