From f16c6f40a7518c02496350fdba11d2c9b707be62 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 7 Jul 2020 12:24:04 -0400 Subject: [PATCH] shape is converted from diameter to radius, so we have to scale back on writing --- src/atom_vec_ellipsoid.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp index 0d8c41da39..4f6760e76f 100644 --- a/src/atom_vec_ellipsoid.cpp +++ b/src/atom_vec_ellipsoid.cpp @@ -521,8 +521,8 @@ int AtomVecEllipsoid::pack_data_bonus(double **buf, int /*flag*/) void AtomVecEllipsoid::write_data_bonus(FILE *fp, int n, double **buf, int /*flag*/) { for (int i = 0; i < n; i++) { - fmt::print(fp,"{} {} {} {} {} {} {} {}\n", ubuf(buf[i][0]).i,buf[i][1], - buf[i][2],buf[i][3],buf[i][4],buf[i][5],buf[i][6],buf[i][7]); + fmt::print(fp,"{} {} {} {} {} {} {} {}\n", ubuf(buf[i][0]).i,2*buf[i][1], + 2*buf[i][2],2*buf[i][3],buf[i][4],buf[i][5],buf[i][6],buf[i][7]); } }