From 443cc4445eeb605fb02cc4c5d7ec1c0d8fbb06c7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 5 Jul 2020 16:44:44 -0400 Subject: [PATCH] have compute property/atom output shape parameters as diameters not radii consistent with the manual --- src/compute_property_atom.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/compute_property_atom.cpp b/src/compute_property_atom.cpp index c27db67da2..9c637edc1e 100644 --- a/src/compute_property_atom.cpp +++ b/src/compute_property_atom.cpp @@ -1274,7 +1274,7 @@ void ComputePropertyAtom::pack_shapex(int n) for (int i = 0; i < nlocal; i++) { 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; n += nvalues; } @@ -1291,7 +1291,7 @@ void ComputePropertyAtom::pack_shapey(int n) for (int i = 0; i < nlocal; i++) { 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; n += nvalues; } @@ -1308,7 +1308,7 @@ void ComputePropertyAtom::pack_shapez(int n) for (int i = 0; i < nlocal; i++) { 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; n += nvalues; }