From cabd68f287c6267c8eb098e586c6ebfb9610bb11 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Niels=20M=C3=BCller?= Date: Thu, 9 Jun 2016 10:50:16 +0200 Subject: [PATCH] Pointer was dissolved in the wrong order. This led to wrong atom names and eventually to seg faults. --- pygmx/tpxio.pyx | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pygmx/tpxio.pyx b/pygmx/tpxio.pyx index 0afcdf9..7656452 100644 --- a/pygmx/tpxio.pyx +++ b/pygmx/tpxio.pyx @@ -68,7 +68,7 @@ cdef atoms_from_topology(gmx_mtop_t *topology): mol_atoms.append(( resid, resname, - c_atoms.atomname[0][i_atom], + c_atoms.atomname[i_atom][0], )) mol_q.append(c_atoms.atom[i_atom].q) mol_m.append(c_atoms.atom[i_atom].m)