Skip to content
GitLab
Explore
Sign in
Primary navigation
Search or go to…
Project
P
ProMod3
Manage
Activity
Members
Plan
Jira
Code
Repository
Branches
Commits
Tags
Repository graph
Compare revisions
Deploy
Releases
Container registry
Model registry
Analyze
Contributor analytics
Repository analytics
Model experiments
Help
Help
Support
GitLab documentation
Compare GitLab plans
Community forum
Contribute to GitLab
Provide feedback
Keyboard shortcuts
?
Snippets
Groups
Projects
Show more breadcrumbs
schwede
ProMod3
Commits
559107c0
Commit
559107c0
authored
8 years ago
by
Studer Gabriel
Browse files
Options
Downloads
Patches
Plain Diff
get rid of the last traces of the evil RotamerSettings object
parent
9cd7abea
Branches
Branches containing commit
Tags
Tags containing commit
No related merge requests found
Changes
1
Hide whitespace changes
Inline
Side-by-side
Showing
1 changed file
sidechain/pymod/_reconstruct_sidechains.py
+2
-3
2 additions, 3 deletions
sidechain/pymod/_reconstruct_sidechains.py
with
2 additions
and
3 deletions
sidechain/pymod/_reconstruct_sidechains.py
+
2
−
3
View file @
559107c0
...
@@ -104,11 +104,11 @@ def _AddLigandFrameResidues(frame_residues, ent_lig, rotamer_constructor, offset
...
@@ -104,11 +104,11 @@ def _AddLigandFrameResidues(frame_residues, ent_lig, rotamer_constructor, offset
# try to add frame residues (ignore exceptions)
# try to add frame residues (ignore exceptions)
try
:
try
:
fr1
=
rotamer_constructor
.
ConstructBackboneFrameResidue
(
\
fr1
=
rotamer_constructor
.
ConstructBackboneFrameResidue
(
\
res
.
handle
,
rot_id
,
res_idx
,
rotamer_settings
,
res
.
handle
,
rot_id
,
res_idx
,
phi
,
n_ter
,
c_ter
)
phi
,
n_ter
,
c_ter
)
if
rot_id
!=
sidechain
.
ALA
and
rot_id
!=
sidechain
.
GLY
:
if
rot_id
!=
sidechain
.
ALA
and
rot_id
!=
sidechain
.
GLY
:
fr2
=
rotamer_constructor
.
ConstructSidechainFrameResidue
(
\
fr2
=
rotamer_constructor
.
ConstructSidechainFrameResidue
(
\
res
.
handle
,
rot_id
,
res_idx
,
rotamer_settings
)
res
.
handle
,
rot_id
,
res_idx
)
frame_residues
.
extend
([
fr1
,
fr2
])
frame_residues
.
extend
([
fr1
,
fr2
])
else
:
else
:
frame_residues
.
append
(
fr1
)
frame_residues
.
append
(
fr1
)
...
@@ -208,7 +208,6 @@ def _AddCysteinFrameResidues(frame_residues, incomplete_sidechains,
...
@@ -208,7 +208,6 @@ def _AddCysteinFrameResidues(frame_residues, incomplete_sidechains,
def
_GetRotamerGroup
(
res_handle
,
rot_id
,
res_idx
,
rot_lib
,
rot_constructor
,
def
_GetRotamerGroup
(
res_handle
,
rot_id
,
res_idx
,
rot_lib
,
rot_constructor
,
phi
,
psi
,
use_frm
,
bbdep
):
phi
,
psi
,
use_frm
,
bbdep
):
'''
Get RotamerGroup for res_handle according to settings.
'''
if
use_frm
:
if
use_frm
:
if
bbdep
:
if
bbdep
:
return
rot_constructor
.
ConstructFRMRotamerGroup
(
res_handle
,
rot_id
,
return
rot_constructor
.
ConstructFRMRotamerGroup
(
res_handle
,
rot_id
,
...
...
This diff is collapsed.
Click to expand it.
Preview
0%
Loading
Try again
or
attach a new file
.
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Save comment
Cancel
Please
register
or
sign in
to comment