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tsoc
openmm
Commits
5d8e92ff
Commit
5d8e92ff
authored
Feb 02, 2015
by
Jason Swails
Browse files
Use the correct index this time.
parent
26574a3e
Changes
1
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1 changed file
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4 additions
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4 deletions
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-4
wrappers/python/simtk/openmm/app/internal/amber_file_parser.py
...ers/python/simtk/openmm/app/internal/amber_file_parser.py
+4
-4
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wrappers/python/simtk/openmm/app/internal/amber_file_parser.py
View file @
5d8e92ff
...
@@ -566,10 +566,10 @@ class PrmtopLoader(object):
...
@@ -566,10 +566,10 @@ class PrmtopLoader(object):
screen
[
i
]
=
0.5
screen
[
i
]
=
0.5
# radii is currently in Angstroms right now. GBn lookup tables
# radii is currently in Angstroms right now. GBn lookup tables
# only support radii between 1.0 and 2.0
# only support radii between 1.0 and 2.0
if
radii
[
r
]
<
1.0
or
radii
[
r
]
>
2.0
:
if
radii
[
i
]
<
1.0
or
radii
[
i
]
>
2.0
:
raise
ValueError
(
'GBn requires intrinsic radii between 1 and '
raise
ValueError
(
'GBn requires intrinsic radii between 1 and '
'2 Angstroms (%.3f found for atom %d)'
%
'2 Angstroms (%.3f found for atom %d)'
%
(
radii
[
r
],
i
))
(
radii
[
i
],
i
))
if
gbmodel
==
'GBn2'
:
if
gbmodel
==
'GBn2'
:
if
elements
is
None
:
if
elements
is
None
:
raise
Exception
(
'GBn2 model requires element information'
)
raise
Exception
(
'GBn2 model requires element information'
)
...
@@ -606,10 +606,10 @@ class PrmtopLoader(object):
...
@@ -606,10 +606,10 @@ class PrmtopLoader(object):
gamma
[
i
]
=
4.85
gamma
[
i
]
=
4.85
# radii is currently in Angstroms right now. GBn lookup tables
# radii is currently in Angstroms right now. GBn lookup tables
# only support radii between 1.0 and 2.0
# only support radii between 1.0 and 2.0
if
radii
[
r
]
<
1.0
or
radii
[
r
]
>
2.0
:
if
radii
[
i
]
<
1.0
or
radii
[
i
]
>
2.0
:
raise
ValueError
(
'GBn2 requires intrinsic radii between 1 and '
raise
ValueError
(
'GBn2 requires intrinsic radii between 1 and '
'2 Angstroms (%.3f found for atom %d)'
%
'2 Angstroms (%.3f found for atom %d)'
%
(
radii
[
r
],
i
))
(
radii
[
i
],
i
))
lengthConversionFactor
=
units
.
angstrom
.
conversion_factor_to
(
units
.
nanometer
)
lengthConversionFactor
=
units
.
angstrom
.
conversion_factor_to
(
units
.
nanometer
)
if
gbmodel
==
'GBn2'
:
if
gbmodel
==
'GBn2'
:
for
rad
,
scr
,
alp
,
bet
,
gam
in
zip
(
radii
,
screen
,
alpha
,
beta
,
gamma
):
for
rad
,
scr
,
alp
,
bet
,
gam
in
zip
(
radii
,
screen
,
alpha
,
beta
,
gamma
):
...
...
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