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tsoc
openmm
Commits
1f4c5c53
Commit
1f4c5c53
authored
Sep 17, 2013
by
peastman
Browse files
Include a comment at the top of PDB files
parent
61cb61fd
Changes
1
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1 changed file
with
3 additions
and
1 deletion
+3
-1
wrappers/python/simtk/openmm/app/pdbfile.py
wrappers/python/simtk/openmm/app/pdbfile.py
+3
-1
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wrappers/python/simtk/openmm/app/pdbfile.py
View file @
1f4c5c53
...
@@ -36,7 +36,8 @@ import sys
...
@@ -36,7 +36,8 @@ import sys
import
math
import
math
import
xml.etree.ElementTree
as
etree
import
xml.etree.ElementTree
as
etree
from
copy
import
copy
from
copy
import
copy
from
simtk.openmm
import
Vec3
from
datetime
import
date
from
simtk.openmm
import
Vec3
,
Platform
from
simtk.openmm.app.internal.pdbstructure
import
PdbStructure
from
simtk.openmm.app.internal.pdbstructure
import
PdbStructure
from
simtk.openmm.app
import
Topology
from
simtk.openmm.app
import
Topology
from
simtk.unit
import
nanometers
,
angstroms
,
is_quantity
,
norm
,
Quantity
from
simtk.unit
import
nanometers
,
angstroms
,
is_quantity
,
norm
,
Quantity
...
@@ -242,6 +243,7 @@ class PDBFile(object):
...
@@ -242,6 +243,7 @@ class PDBFile(object):
- topology (Topology) The Topology defining the molecular system being written
- topology (Topology) The Topology defining the molecular system being written
- file (file=stdout) A file to write the file to
- file (file=stdout) A file to write the file to
"""
"""
print
>>
file
,
"REMARK 1 CREATED WITH OPENMM %s, %s"
%
(
Platform
.
getOpenMMVersion
(),
str
(
date
.
today
()))
boxSize
=
topology
.
getUnitCellDimensions
()
boxSize
=
topology
.
getUnitCellDimensions
()
if
boxSize
is
not
None
:
if
boxSize
is
not
None
:
size
=
boxSize
.
value_in_unit
(
angstroms
)
size
=
boxSize
.
value_in_unit
(
angstroms
)
...
...
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