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tsoc
openmm
Commits
7c42ef5e
Unverified
Commit
7c42ef5e
authored
Mar 18, 2022
by
Peter Eastman
Committed by
GitHub
Mar 18, 2022
Browse files
DCDFile reports CHARMM version 21 instead of 24 (#3521)
parent
e1a926f4
Changes
1
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1 changed file
with
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wrappers/python/openmm/app/dcdfile.py
wrappers/python/openmm/app/dcdfile.py
+1
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wrappers/python/openmm/app/dcdfile.py
View file @
7c42ef5e
...
...
@@ -92,7 +92,7 @@ class DCDFile(object):
raise
ValueError
(
'Cannot append to a DCD file that contains a different number of atoms'
)
else
:
header
=
struct
.
pack
(
'<i4c9if'
,
84
,
b
'C'
,
b
'O'
,
b
'R'
,
b
'D'
,
0
,
firstStep
,
interval
,
0
,
0
,
0
,
0
,
0
,
0
,
dt
)
header
+=
struct
.
pack
(
'<13i'
,
boxFlag
,
0
,
0
,
0
,
0
,
0
,
0
,
0
,
0
,
2
4
,
84
,
164
,
2
)
header
+=
struct
.
pack
(
'<13i'
,
boxFlag
,
0
,
0
,
0
,
0
,
0
,
0
,
0
,
0
,
2
1
,
84
,
164
,
2
)
header
+=
struct
.
pack
(
'<80s'
,
b
'Created by OpenMM'
)
header
+=
struct
.
pack
(
'<80s'
,
b
'Created '
+
time
.
asctime
(
time
.
localtime
(
time
.
time
())).
encode
(
'ascii'
))
header
+=
struct
.
pack
(
'<4i'
,
164
,
4
,
len
(
list
(
topology
.
atoms
())),
4
)
...
...
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