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tsoc
openmm
Commits
5061f42d
Commit
5061f42d
authored
Mar 14, 2015
by
kyleabeauchamp
Browse files
Fix last bug.
parent
427f0935
Changes
1
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wrappers/python/simtk/openmm/app/dcdfile.py
wrappers/python/simtk/openmm/app/dcdfile.py
+3
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wrappers/python/simtk/openmm/app/dcdfile.py
View file @
5061f42d
...
...
@@ -121,9 +121,9 @@ class DCDFile(object):
unitCellDimensions
=
unitCellDimensions
.
value_in_unit
(
nanometers
)
boxVectors
=
(
Vec3
(
unitCellDimensions
[
0
],
0
,
0
),
Vec3
(
0
,
unitCellDimensions
[
1
],
0
),
Vec3
(
0
,
0
,
unitCellDimensions
[
2
]))
*
nanometers
(
a_length
,
b_length
,
c_length
,
alpha
,
beta
,
gamma
)
=
computeLengthsAndAngles
(
boxVectors
)
a_length
=
a_length
.
value_in_unit
(
angstroms
)
b_length
=
b_length
.
value_in_unit
(
angstroms
)
c_length
=
c_length
.
value_in_unit
(
angstroms
)
a_length
=
a_length
/
10.
# computeLengthsAndAngles returns unitless nanometers, but need
angstroms
here.
b_length
=
b_length
/
10.
# computeLengthsAndAngles returns unitless nanometers, but need angstroms here.
.value_in_unit(angstroms)
c_length
=
c_length
/
10.
# computeLengthsAndAngles returns unitless nanometers, but need
angstroms
here.
angle1
=
math
.
sin
(
math
.
pi
/
2
-
gamma
)
angle2
=
math
.
sin
(
math
.
pi
/
2
-
beta
)
angle3
=
math
.
sin
(
math
.
pi
/
2
-
alpha
)
...
...
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