diff --git a/pyemma/coordinates/data/featurizer.py b/pyemma/coordinates/data/featurizer.py index e1fbdaa90..b01bbeb95 100644 --- a/pyemma/coordinates/data/featurizer.py +++ b/pyemma/coordinates/data/featurizer.py @@ -23,6 +23,7 @@ def _describe_atom(topology, index): :param index: :return: """ + assert isinstance(index, int) at = topology.atom(index) return "%s %i %s %i" % (at.residue.name, at.residue.index, at.name, at.index) @@ -319,11 +320,13 @@ def __init__(self, top): def describe(self): top = self.topology - labels_phi = ["PHI %s" % _describe_atom(top, ires) - for ires in self._phi_inds] + labels_phi = ["PHI %s" % _describe_atom(top, i) + for ires in self._phi_inds + for i in ires] - labels_psi = ["PSI %s" % _describe_atom(top, ires) - for ires in self._psi_inds] + labels_psi = ["PSI %s" % _describe_atom(top, i) + for ires in self._psi_inds + for i in ires] return labels_phi + labels_psi