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schwede
ProMod3
Commits
1590a8f0
Commit
1590a8f0
authored
4 years ago
by
Studer Gabriel
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Remove requirement of terminal gaps having length > 1 in ModelTermini
parent
eaf507fe
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2 changed files
modelling/pymod/_closegaps.py
+1
-3
1 addition, 3 deletions
modelling/pymod/_closegaps.py
modelling/pymod/_pipeline.py
+2
-2
2 additions, 2 deletions
modelling/pymod/_pipeline.py
with
3 additions
and
5 deletions
modelling/pymod/_closegaps.py
+
1
−
3
View file @
1590a8f0
...
...
@@ -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
:
...
...
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modelling/pymod/_pipeline.py
+
2
−
2
View file @
1590a8f0
...
...
@@ -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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