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tsoc
openmm
Commits
fe312d9f
Commit
fe312d9f
authored
Apr 12, 2014
by
John Chodera (MSKCC)
Browse files
Undid more erroneous changes.
parent
2668d4ba
Changes
2
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2 changed files
with
1 addition
and
1 deletion
+1
-1
platforms/reference/src/ReferenceKernels.cpp
platforms/reference/src/ReferenceKernels.cpp
+0
-1
platforms/reference/src/SimTKReference/ReferenceCustomNonbondedIxn.cpp
...erence/src/SimTKReference/ReferenceCustomNonbondedIxn.cpp
+1
-0
No files found.
platforms/reference/src/ReferenceKernels.cpp
View file @
fe312d9f
...
@@ -1004,7 +1004,6 @@ void ReferenceCalcCustomNonbondedForceKernel::initialize(const System& system, c
...
@@ -1004,7 +1004,6 @@ void ReferenceCalcCustomNonbondedForceKernel::initialize(const System& system, c
for
(
int
i
=
0
;
i
<
force
.
getNumInteractionGroups
();
i
++
)
{
for
(
int
i
=
0
;
i
<
force
.
getNumInteractionGroups
();
i
++
)
{
set
<
int
>
set1
,
set2
;
set
<
int
>
set1
,
set2
;
printf
(
"initializing interaction group %d
\n
"
,
i
);
// DEBUG
force
.
getInteractionGroupParameters
(
i
,
set1
,
set2
);
force
.
getInteractionGroupParameters
(
i
,
set1
,
set2
);
interactionGroups
.
push_back
(
make_pair
(
set1
,
set2
));
interactionGroups
.
push_back
(
make_pair
(
set1
,
set2
));
}
}
...
...
platforms/reference/src/SimTKReference/ReferenceCustomNonbondedIxn.cpp
View file @
fe312d9f
...
@@ -177,6 +177,7 @@ void ReferenceCustomNonbondedIxn::calculatePairIxn( int numberOfAtoms, vector<Re
...
@@ -177,6 +177,7 @@ void ReferenceCustomNonbondedIxn::calculatePairIxn( int numberOfAtoms, vector<Re
}
}
if
(
interactionGroups
.
size
()
>
0
)
{
if
(
interactionGroups
.
size
()
>
0
)
{
// The user has specified interaction groups, so compute only the requested interactions.
// The user has specified interaction groups, so compute only the requested interactions.
for
(
int
group
=
0
;
group
<
(
int
)
interactionGroups
.
size
();
group
++
)
{
for
(
int
group
=
0
;
group
<
(
int
)
interactionGroups
.
size
();
group
++
)
{
const
set
<
int
>&
set1
=
interactionGroups
[
group
].
first
;
const
set
<
int
>&
set1
=
interactionGroups
[
group
].
first
;
const
set
<
int
>&
set2
=
interactionGroups
[
group
].
second
;
const
set
<
int
>&
set2
=
interactionGroups
[
group
].
second
;
...
...
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