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Pointer was dissolved in the wrong order.

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This led to wrong atom names and eventually to seg faults.
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Niels Müller
2016-06-09 10:50:16 +02:00
parent b3f4de0567
commit cabd68f287
1 changed files with 1 additions and 1 deletions
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pygmx/tpxio.pyx
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@ -68,7 +68,7 @@ cdef atoms_from_topology(gmx_mtop_t *topology):
mol_atoms.append(( mol_atoms.append((
resid, resid,
resname, resname,
c_atoms.atomname[0][i_atom], c_atoms.atomname[i_atom][0],
)) ))
mol_q.append(c_atoms.atom[i_atom].q) mol_q.append(c_atoms.atom[i_atom].q)
mol_m.append(c_atoms.atom[i_atom].m) mol_m.append(c_atoms.atom[i_atom].m)