Skip to content
Projects
Groups
Snippets
Help
This project
Loading...
Sign in / Register
Toggle navigation
P
pdbfixer
Overview
Overview
Details
Activity
Cycle Analytics
Repository
Repository
Files
Commits
Branches
Tags
Contributors
Graph
Compare
Charts
Issues
0
Issues
0
List
Board
Labels
Milestones
Merge Requests
0
Merge Requests
0
CI / CD
CI / CD
Pipelines
Jobs
Schedules
Charts
Wiki
Wiki
Snippets
Snippets
Members
Collapse sidebar
Close sidebar
Activity
Graph
Charts
Create a new issue
Jobs
Commits
Issue Boards
Open sidebar
open
pdbfixer
Commits
9752ca35
Commit
9752ca35
authored
Mar 23, 2016
by
peastman
Browse files
Options
Browse Files
Download
Email Patches
Plain Diff
Removed some unused code
parent
14e64d7d
Hide whitespace changes
Inline
Side-by-side
Showing
2 changed files
with
0 additions
and
11 deletions
+0
-11
pdbfixer/pdbfixer.py
+0
-9
pdbfixer/ui.py
+0
-2
No files found.
pdbfixer/pdbfixer.py
View file @
9752ca35
...
...
@@ -46,8 +46,6 @@ import os
import
os.path
import
math
from
pkg_resources
import
resource_filename
try
:
from
urllib.request
import
urlopen
from
io
import
StringIO
...
...
@@ -390,7 +388,6 @@ class PDBFixer(object):
# Create the new residue and add existing heavy atoms.
newResidue
=
newTopology
.
addResidue
(
residue
.
name
,
newChain
,
residue
.
id
)
addResiduesAfter
=
(
residue
==
chainResidues
[
-
1
]
and
(
chain
.
index
,
indexInChain
+
1
)
in
self
.
missingResidues
)
for
atom
in
residue
.
atoms
():
if
not
heavyAtomsOnly
or
(
atom
.
element
is
not
None
and
atom
.
element
!=
hydrogen
):
if
atom
.
name
==
'OXT'
and
(
chain
.
index
,
indexInChain
+
1
)
in
self
.
missingResidues
:
...
...
@@ -737,11 +734,6 @@ class PDBFixer(object):
>>> fixer.addMissingHydrogens(7.0)
"""
# First find residues based on our table of standard substitutions.
index_to_old_name
=
dict
((
r
.
index
,
r
.
name
)
for
r
in
self
.
topology
.
residues
())
index_to_new_residues
=
{}
# Retrieve all residues that match the specified chain_id.
# NOTE: Multiple chains may have the same chainid, but must have unique resSeq entries.
resSeq_to_residue
=
dict
()
# resSeq_to_residue[resid] is the residue in the requested chain corresponding to residue identifier 'resid'
...
...
@@ -900,7 +892,6 @@ class PDBFixer(object):
# Create a System for energy minimizing it.
res
=
list
(
newTopology
.
residues
())
forcefield
=
self
.
_createForceField
(
newTopology
,
False
)
system
=
forcefield
.
createSystem
(
newTopology
)
...
...
pdbfixer/ui.py
View file @
9752ca35
...
...
@@ -13,10 +13,8 @@ from .pdbfixer import PDBFixer, proteinResidues, dnaResidues, rnaResidues, _gues
from
.
import
uiserver
try
:
from
urllib.request
import
urlopen
from
io
import
StringIO
except
:
from
urllib2
import
urlopen
from
cStringIO
import
StringIO
def
loadHtmlFile
(
name
):
...
...
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment