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tsoc
openmm
Commits
d127d7c2
Commit
d127d7c2
authored
Feb 09, 2015
by
Jason Swails
Browse files
Fix for unit cell vector calculation (had no effect for orthorhombic boxes, but
now that triclinics are supported this is important).
parent
abadfd9d
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wrappers/python/simtk/openmm/app/charmmpsffile.py
wrappers/python/simtk/openmm/app/charmmpsffile.py
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wrappers/python/simtk/openmm/app/charmmpsffile.py
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d127d7c2
...
...
@@ -8,7 +8,7 @@ Structures at Stanford, funded under the NIH Roadmap for Medical Research,
grant U54 GM072970. See https://simtk.org. This code was originally part of
the ParmEd program and was ported for use with OpenMM.
Copyright (c) 2014 the Authors
Copyright (c) 2014
-2015
the Authors
Author: Jason M. Swails
Contributors:
...
...
@@ -1560,7 +1560,7 @@ def _box_vectors_from_lengths_angles(a, b, c, alpha, beta, gamma):
by
=
b
*
sin
(
gamma
)
bz
=
0.0
cx
=
c
*
cos
(
beta
)
cy
=
c
*
(
cos
(
alpha
)
-
cos
(
beta
)
*
cos
(
gamma
))
cy
=
c
*
(
cos
(
alpha
)
-
cos
(
beta
)
*
cos
(
gamma
))
/
sin
(
gamma
)
cz
=
sqrt
(
c
*
c
-
cx
*
cx
-
cy
*
cy
)
# Make sure any components that are close to zero are set to zero exactly
...
...
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