Skip to content
GitLab
Menu
Projects
Groups
Snippets
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
Menu
Open sidebar
tsoc
openmm
Commits
f75c5ee6
Commit
f75c5ee6
authored
Sep 22, 2016
by
Peter Eastman
Browse files
Fixed a potential nan
parent
10b51d25
Changes
1
Show whitespace changes
Inline
Side-by-side
Showing
1 changed file
with
5 additions
and
2 deletions
+5
-2
platforms/cpu/src/CpuGBSAOBCForce.cpp
platforms/cpu/src/CpuGBSAOBCForce.cpp
+5
-2
No files found.
platforms/cpu/src/CpuGBSAOBCForce.cpp
View file @
f75c5ee6
/* Portions copyright (c) 2006-2013 Stanford University and Simbios.
/* Portions copyright (c) 2006-2016 Stanford University and Simbios.
* Contributors: Pande Group
*
* Permission is hereby granted, free of charge, to any person obtaining
...
...
@@ -89,6 +88,10 @@ void CpuGBSAOBCForce::setParticleParameters(const std::vector<std::pair<float, f
particleParams
=
params
;
bornRadii
.
resize
(
params
.
size
()
+
3
);
obcChain
.
resize
(
params
.
size
()
+
3
);
for
(
int
i
=
bornRadii
.
size
()
-
3
;
i
<
bornRadii
.
size
()
-
1
;
i
++
)
{
bornRadii
[
i
]
=
0
;
obcChain
[
i
]
=
0
;
}
}
void
CpuGBSAOBCForce
::
computeForce
(
const
AlignedArray
<
float
>&
posq
,
vector
<
AlignedArray
<
float
>
>&
threadForce
,
double
*
totalEnergy
,
ThreadPool
&
threads
)
{
...
...
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment