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tsoc
openmm
Commits
276e8f4d
Commit
276e8f4d
authored
May 15, 2018
by
peastman
Browse files
Improve error checking
parent
e4e94dbc
Changes
1
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1 changed file
with
2 additions
and
1 deletion
+2
-1
wrappers/python/simtk/openmm/app/pdbfile.py
wrappers/python/simtk/openmm/app/pdbfile.py
+2
-1
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wrappers/python/simtk/openmm/app/pdbfile.py
View file @
276e8f4d
...
@@ -375,7 +375,8 @@ class PDBFile(object):
...
@@ -375,7 +375,8 @@ class PDBFile(object):
line
=
"%s%5d %-4s %3s %s%4s%1s %s%s%s 1.00 0.00 %2s "
%
(
line
=
"%s%5d %-4s %3s %s%4s%1s %s%s%s 1.00 0.00 %2s "
%
(
recordName
,
atomIndex
%
100000
,
atomName
,
resName
,
chainName
,
resId
,
resIC
,
_format_83
(
coords
[
0
]),
recordName
,
atomIndex
%
100000
,
atomName
,
resName
,
chainName
,
resId
,
resIC
,
_format_83
(
coords
[
0
]),
_format_83
(
coords
[
1
]),
_format_83
(
coords
[
2
]),
symbol
)
_format_83
(
coords
[
1
]),
_format_83
(
coords
[
2
]),
symbol
)
assert
len
(
line
)
==
80
,
'Fixed width overflow detected'
if
len
(
line
)
!=
80
:
raise
ValueError
(
'Fixed width overflow detected'
)
print
(
line
,
file
=
file
)
print
(
line
,
file
=
file
)
posIndex
+=
1
posIndex
+=
1
atomIndex
+=
1
atomIndex
+=
1
...
...
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