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Commit 1590a8f0 authored by Studer Gabriel's avatar Studer Gabriel
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Remove requirement of terminal gaps having length > 1 in ModelTermini

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......@@ -1275,8 +1275,6 @@ def ModelTermini(mhandle, torsion_sampler, fragger_handles=None,
*fragger_handles* is given) :class:`~promod3.loop.Fragger` lists. The latter
is only used if the gap length is >= the length of fragments stored.
Terminal gaps of length 1 are ignored by this function!
.. literalinclude:: ../../../tests/doc/scripts/modelling_model_termini.py
:param mhandle: Modelling handle on which to apply change.
......@@ -1302,7 +1300,7 @@ def ModelTermini(mhandle, torsion_sampler, fragger_handles=None,
prof = core.StaticRuntimeProfiler.StartScoped(prof_name)
# get terminal gaps (copies as we'll clear them as we go)
terminal_gaps = [g.Copy() for g in mhandle.gaps if g.IsTerminal() and g.length > 1]
terminal_gaps = [g.Copy() for g in mhandle.gaps if g.IsTerminal()]
if len(terminal_gaps) > 0:
ost.LogInfo("Trying to model %d terminal gap(s)." % len(terminal_gaps))
else:
......
......@@ -531,7 +531,7 @@ def BuildFromRawModel(mhandle, use_amber_ff=False, extra_force_fields=list(),
full target sequence(s). The terminal parts will be
modelled with a crude Monte Carlo approach. Be aware
that the accuracy of those termini is likely to be
limited. Termini of length 1 won't be modelled.
limited.
:type model_termini: :class:`bool`
......@@ -571,7 +571,7 @@ def BuildFromRawModel(mhandle, use_amber_ff=False, extra_force_fields=list(),
if model_termini:
ModelTermini(mhandle, torsion_sampler, fragger_handles=fragger_handles)
RemoveTerminalGaps(mhandle) # length=1 ignored above
RemoveTerminalGaps(mhandle)
# build sidechains
BuildSidechains(mhandle, merge_distance, fragment_db,
......
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