Fix seg fault for gyration collective variable

2016-12-27 13:17:02 -05:00
parent 7a45c72b97
commit 6ab716164b
1 changed files with 1 additions and 0 deletions
--- a/lib/colvars/colvarcomp_distances.cpp
+++ b/lib/colvars/colvarcomp_distances.cpp
@ -621,6 +621,7 @@ colvar::gyration::gyration(std::string const &conf)
  } else {
    atoms->b_center = true;
    atoms->ref_pos.assign(1, cvm::atom_pos(0.0, 0.0, 0.0));
+    atoms->fit_gradients.assign(atoms->size(), cvm::rvector(0.0, 0.0, 0.0));
  }

  x.type(colvarvalue::type_scalar);