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tsoc
openmm
Commits
ff4c490e
"wrappers/python/vscode:/vscode.git/clone" did not exist on "c14055361e7308c7b00a6cd27056b56f4195adcc"
Commit
ff4c490e
authored
Jun 04, 2020
by
peastman
Browse files
Default extra particle identifier is the same for reading and writing
parent
30cac992
Changes
1
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wrappers/python/simtk/openmm/app/pdbfile.py
wrappers/python/simtk/openmm/app/pdbfile.py
+4
-4
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wrappers/python/simtk/openmm/app/pdbfile.py
View file @
ff4c490e
...
@@ -260,7 +260,7 @@ class PDBFile(object):
...
@@ -260,7 +260,7 @@ class PDBFile(object):
map
[
atom
.
attrib
[
id
]]
=
name
map
[
atom
.
attrib
[
id
]]
=
name
@
staticmethod
@
staticmethod
def
writeFile
(
topology
,
positions
,
file
=
sys
.
stdout
,
keepIds
=
False
,
extraParticleIdentifier
=
'
'
):
def
writeFile
(
topology
,
positions
,
file
=
sys
.
stdout
,
keepIds
=
False
,
extraParticleIdentifier
=
'
EP
'
):
"""Write a PDB file containing a single model.
"""Write a PDB file containing a single model.
Parameters
Parameters
...
@@ -276,7 +276,7 @@ class PDBFile(object):
...
@@ -276,7 +276,7 @@ class PDBFile(object):
rather than generating new ones. Warning: It is up to the caller to
rather than generating new ones. Warning: It is up to the caller to
make sure these are valid IDs that satisfy the requirements of the
make sure these are valid IDs that satisfy the requirements of the
PDB format. Otherwise, the output file will be invalid.
PDB format. Otherwise, the output file will be invalid.
extraParticleIdentifier : string='
'
extraParticleIdentifier : string='
EP
'
String to write in the element column of the ATOM records for atoms whose element is None (extra particles)
String to write in the element column of the ATOM records for atoms whose element is None (extra particles)
"""
"""
PDBFile
.
writeHeader
(
topology
,
file
)
PDBFile
.
writeHeader
(
topology
,
file
)
...
@@ -303,7 +303,7 @@ class PDBFile(object):
...
@@ -303,7 +303,7 @@ class PDBFile(object):
a
*
10
,
b
*
10
,
c
*
10
,
alpha
*
RAD_TO_DEG
,
beta
*
RAD_TO_DEG
,
gamma
*
RAD_TO_DEG
),
file
=
file
)
a
*
10
,
b
*
10
,
c
*
10
,
alpha
*
RAD_TO_DEG
,
beta
*
RAD_TO_DEG
,
gamma
*
RAD_TO_DEG
),
file
=
file
)
@
staticmethod
@
staticmethod
def
writeModel
(
topology
,
positions
,
file
=
sys
.
stdout
,
modelIndex
=
None
,
keepIds
=
False
,
extraParticleIdentifier
=
'
'
):
def
writeModel
(
topology
,
positions
,
file
=
sys
.
stdout
,
modelIndex
=
None
,
keepIds
=
False
,
extraParticleIdentifier
=
'
EP
'
):
"""Write out a model to a PDB file.
"""Write out a model to a PDB file.
Parameters
Parameters
...
@@ -323,7 +323,7 @@ class PDBFile(object):
...
@@ -323,7 +323,7 @@ class PDBFile(object):
make sure these are valid IDs that satisfy the requirements of the
make sure these are valid IDs that satisfy the requirements of the
PDB format. No guarantees are made about what will happen if they
PDB format. No guarantees are made about what will happen if they
are not, and the output file could be invalid.
are not, and the output file could be invalid.
extraParticleIdentifier : string='
'
extraParticleIdentifier : string='
EP
'
String to write in the element column of the ATOM records for atoms whose element is None (extra particles)
String to write in the element column of the ATOM records for atoms whose element is None (extra particles)
"""
"""
...
...
Write
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