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tsoc
openmm
Commits
10c909dd
Unverified
Commit
10c909dd
authored
Oct 17, 2023
by
Zheng GONG
Committed by
GitHub
Oct 17, 2023
Browse files
fix time unit for XTCFile (#4271)
parent
03ed8ff2
Changes
1
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-2
wrappers/python/openmm/app/xtcfile.py
wrappers/python/openmm/app/xtcfile.py
+2
-2
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wrappers/python/openmm/app/xtcfile.py
View file @
10c909dd
...
@@ -12,7 +12,7 @@ from openmm.app.internal.xtc_utils import (
...
@@ -12,7 +12,7 @@ from openmm.app.internal.xtc_utils import (
import
numpy
as
np
import
numpy
as
np
import
os
import
os
from
openmm
import
Vec3
from
openmm
import
Vec3
from
openmm.unit
import
nanometers
,
femt
oseconds
,
is_quantity
,
norm
from
openmm.unit
import
nanometers
,
pic
oseconds
,
is_quantity
,
norm
import
math
import
math
import
tempfile
import
tempfile
import
shutil
import
shutil
...
@@ -51,7 +51,7 @@ class XTCFile(object):
...
@@ -51,7 +51,7 @@ class XTCFile(object):
self
.
_interval
=
interval
self
.
_interval
=
interval
self
.
_modelCount
=
0
self
.
_modelCount
=
0
if
is_quantity
(
dt
):
if
is_quantity
(
dt
):
dt
=
dt
.
value_in_unit
(
femt
oseconds
)
dt
=
dt
.
value_in_unit
(
pic
oseconds
)
self
.
_dt
=
dt
self
.
_dt
=
dt
if
append
:
if
append
:
if
not
os
.
path
.
isfile
(
self
.
_filename
):
if
not
os
.
path
.
isfile
(
self
.
_filename
):
...
...
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