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tsoc
openmm
Commits
b369cadf
Commit
b369cadf
authored
Jun 10, 2014
by
peastman
Browse files
Make sure that calling createExclusionsFromBonds() with bondCutoff=0 never adds exclusions
parent
00553a53
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openmmapi/src/CustomNonbondedForce.cpp
openmmapi/src/CustomNonbondedForce.cpp
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openmmapi/src/CustomNonbondedForce.cpp
View file @
b369cadf
...
...
@@ -176,6 +176,8 @@ void CustomNonbondedForce::setExclusionParticles(int index, int particle1, int p
}
void
CustomNonbondedForce
::
createExclusionsFromBonds
(
const
vector
<
pair
<
int
,
int
>
>&
bonds
,
int
bondCutoff
)
{
if
(
bondCutoff
<
1
)
return
;
vector
<
set
<
int
>
>
exclusions
(
particles
.
size
());
vector
<
set
<
int
>
>
bonded12
(
exclusions
.
size
());
for
(
int
i
=
0
;
i
<
(
int
)
bonds
.
size
();
++
i
)
{
...
...
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