Skip to content
GitLab
Menu
Projects
Groups
Snippets
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
Menu
Open sidebar
tsoc
openmm
Commits
c5760245
"platforms/cuda/vscode:/vscode.git/clone" did not exist on "248522cbceae2e6569f45cdedd298e51e195d5df"
Unverified
Commit
c5760245
authored
Sep 08, 2021
by
Peter Eastman
Committed by
GitHub
Sep 08, 2021
Browse files
Use deepcopy for cloning positions (#3241)
parent
609fc413
Changes
1
Hide whitespace changes
Inline
Side-by-side
Showing
1 changed file
with
2 additions
and
2 deletions
+2
-2
wrappers/python/openmm/app/modeller.py
wrappers/python/openmm/app/modeller.py
+2
-2
No files found.
wrappers/python/openmm/app/modeller.py
View file @
c5760245
...
@@ -520,7 +520,7 @@ class Modeller(object):
...
@@ -520,7 +520,7 @@ class Modeller(object):
if
len
(
self
.
positions
)
==
0
:
if
len
(
self
.
positions
)
==
0
:
positions
=
[]
positions
=
[]
else
:
else
:
positions
=
self
.
positions
.
value_in_unit
(
nanometer
)
[:]
positions
=
deepcopy
(
self
.
positions
.
value_in_unit
(
nanometer
)
)
cells
=
_CellList
(
positions
,
maxCutoff
,
vectors
,
True
)
cells
=
_CellList
(
positions
,
maxCutoff
,
vectors
,
True
)
# Create a function to compute the distance between two points, taking periodic boundary conditions into account.
# Create a function to compute the distance between two points, taking periodic boundary conditions into account.
...
@@ -1540,7 +1540,7 @@ class _CellList(object):
...
@@ -1540,7 +1540,7 @@ class _CellList(object):
"""This class organizes atom positions into cells, so the neighbors of a point can be quickly retrieved"""
"""This class organizes atom positions into cells, so the neighbors of a point can be quickly retrieved"""
def
__init__
(
self
,
positions
,
maxCutoff
,
vectors
,
periodic
):
def
__init__
(
self
,
positions
,
maxCutoff
,
vectors
,
periodic
):
self
.
positions
=
positions
[:]
self
.
positions
=
deepcopy
(
positions
)
self
.
cells
=
{}
self
.
cells
=
{}
self
.
numCells
=
tuple
((
max
(
1
,
int
(
floor
(
vectors
[
i
][
i
]
/
maxCutoff
)))
for
i
in
range
(
3
)))
self
.
numCells
=
tuple
((
max
(
1
,
int
(
floor
(
vectors
[
i
][
i
]
/
maxCutoff
)))
for
i
in
range
(
3
)))
self
.
cellSize
=
tuple
((
vectors
[
i
][
i
]
/
self
.
numCells
[
i
]
for
i
in
range
(
3
)))
self
.
cellSize
=
tuple
((
vectors
[
i
][
i
]
/
self
.
numCells
[
i
]
for
i
in
range
(
3
)))
...
...
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