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schwede
ProMod3
Commits
65bfab97
Commit
65bfab97
authored
8 years ago
by
Studer Gabriel
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remove experimental feature
We decided to only implement a very basic pipeline as default.
parent
ed35d13f
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1 changed file
modelling/pymod/_pipeline.py
+1
-15
1 addition, 15 deletions
modelling/pymod/_pipeline.py
with
1 addition
and
15 deletions
modelling/pymod/_pipeline.py
+
1
−
15
View file @
65bfab97
...
@@ -403,8 +403,7 @@ def CheckFinalModel(mhandle):
...
@@ -403,8 +403,7 @@ def CheckFinalModel(mhandle):
ost
.
LogInfo
(
"
Stereo-chemical problem in sidechain
"
+
\
ost
.
LogInfo
(
"
Stereo-chemical problem in sidechain
"
+
\
"
of residue
"
+
str
(
res
))
"
of residue
"
+
str
(
res
))
def
BuildFromRawModel
(
mhandle
,
alternative_mhandles
=
None
,
def
BuildFromRawModel
(
mhandle
,
use_amber_ff
=
False
,
extra_force_fields
=
list
()):
use_amber_ff
=
False
,
extra_force_fields
=
list
()):
'''
Build a model starting with a raw model (see :func:`BuildRawModel`).
'''
Build a model starting with a raw model (see :func:`BuildRawModel`).
This function implements a recommended pipeline to generate complete models
This function implements a recommended pipeline to generate complete models
...
@@ -459,19 +458,6 @@ def BuildFromRawModel(mhandle, alternative_mhandles=None,
...
@@ -459,19 +458,6 @@ def BuildFromRawModel(mhandle, alternative_mhandles=None,
torsion_sampler
=
loop
.
LoadTorsionSamplerCoil
()
torsion_sampler
=
loop
.
LoadTorsionSamplerCoil
()
merge_distance
=
4
merge_distance
=
4
# try to extend terminal coverage using alternative rawmodels
if
alternative_mhandles
!=
None
:
# iterate extensions until nothing happens anymore
current_num_residues
=
mhandle
.
model
.
GetResidueCount
()
new_num_residues
=
None
while
current_num_residues
!=
new_num_residues
:
current_num_residues
=
mhandle
.
model
.
GetResidueCount
()
ModelExtensions
(
mhandle
,
alternative_mhandles
,
extension_strategy
=
"
overlapping
"
)
ModelExtensions
(
mhandle
,
alternative_mhandles
,
extension_strategy
=
"
non-overlapping
"
)
new_num_residues
=
mhandle
.
model
.
GetResidueCount
()
# remove terminal gaps
# remove terminal gaps
RemoveTerminalGaps
(
mhandle
)
RemoveTerminalGaps
(
mhandle
)
...
...
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