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tsoc
openmm
Commits
7ae8e13a
Commit
7ae8e13a
authored
Jun 04, 2013
by
peastman
Browse files
Fixed a bug caused by conflicting definitions of sum()
parent
e5cc38cf
Changes
1
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1 changed file
with
3 additions
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2 deletions
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-2
wrappers/python/simtk/openmm/app/modeller.py
wrappers/python/simtk/openmm/app/modeller.py
+3
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wrappers/python/simtk/openmm/app/modeller.py
View file @
7ae8e13a
...
@@ -38,7 +38,8 @@ from simtk.openmm.app.forcefield import HAngles, _createResidueSignature, _match
...
@@ -38,7 +38,8 @@ from simtk.openmm.app.forcefield import HAngles, _createResidueSignature, _match
from
simtk.openmm.app.topology
import
Residue
from
simtk.openmm.app.topology
import
Residue
from
simtk.openmm.vec3
import
Vec3
from
simtk.openmm.vec3
import
Vec3
from
simtk.openmm
import
System
,
Context
,
NonbondedForce
,
VerletIntegrator
,
LocalEnergyMinimizer
from
simtk.openmm
import
System
,
Context
,
NonbondedForce
,
VerletIntegrator
,
LocalEnergyMinimizer
from
simtk.unit
import
nanometer
,
molar
,
elementary_charge
,
amu
,
gram
,
liter
,
degree
,
sqrt
,
acos
,
is_quantity
,
dot
,
norm
,
sum
from
simtk.unit
import
nanometer
,
molar
,
elementary_charge
,
amu
,
gram
,
liter
,
degree
,
sqrt
,
acos
,
is_quantity
,
dot
,
norm
import
simtk.unit
as
unit
import
element
as
elem
import
element
as
elem
import
os
import
os
import
random
import
random
...
@@ -914,7 +915,7 @@ class Modeller(object):
...
@@ -914,7 +915,7 @@ class Modeller(object):
# and hope that energy minimization will fix it.
# and hope that energy minimization will fix it.
knownPositions
=
[
x
for
x
in
templateAtomPositions
if
x
is
not
None
]
knownPositions
=
[
x
for
x
in
templateAtomPositions
if
x
is
not
None
]
position
=
sum
(
knownPositions
)
/
len
(
knownPositions
)
position
=
unit
.
sum
(
knownPositions
)
/
len
(
knownPositions
)
newPositions
.
append
(
position
)
newPositions
.
append
(
position
)
for
bond
in
self
.
topology
.
bonds
():
for
bond
in
self
.
topology
.
bonds
():
if
bond
[
0
]
in
newAtoms
and
bond
[
1
]
in
newAtoms
:
if
bond
[
0
]
in
newAtoms
and
bond
[
1
]
in
newAtoms
:
...
...
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