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shape is converted from diameter to radius, so we have to scale back on writing

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This commit is contained in:
Axel Kohlmeyer
2020-07-07 12:24:04 -04:00
parent 94d98b6aea
commit f16c6f40a7
1 changed files with 2 additions and 2 deletions
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src/atom_vec_ellipsoid.cpp
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@ -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*/) void AtomVecEllipsoid::write_data_bonus(FILE *fp, int n, double **buf, int /*flag*/)
{ {
for (int i = 0; i < n; i++) { for (int i = 0; i < n; i++) {
fmt::print(fp,"{} {} {} {} {} {} {} {}\n", ubuf(buf[i][0]).i,buf[i][1], fmt::print(fp,"{} {} {} {} {} {} {} {}\n", ubuf(buf[i][0]).i,2*buf[i][1],
buf[i][2],buf[i][3],buf[i][4],buf[i][5],buf[i][6],buf[i][7]); 2*buf[i][2],2*buf[i][3],buf[i][4],buf[i][5],buf[i][6],buf[i][7]);
} }
} }