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tsoc
openmm
Commits
4a26bca4
"vscode:/vscode.git/clone" did not exist on "5a00b39191dd47ca74aac2c11454aa649cc62330"
Unverified
Commit
4a26bca4
authored
Apr 12, 2023
by
Peter Eastman
Committed by
GitHub
Apr 12, 2023
Browse files
Ignore changes to force group after context creation (#4029)
parent
c7efe3d4
Changes
22
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2 changed files
with
4 additions
and
2 deletions
+4
-2
openmmapi/src/RBTorsionForceImpl.cpp
openmmapi/src/RBTorsionForceImpl.cpp
+2
-1
openmmapi/src/RMSDForceImpl.cpp
openmmapi/src/RMSDForceImpl.cpp
+2
-1
No files found.
openmmapi/src/RBTorsionForceImpl.cpp
View file @
4a26bca4
...
@@ -39,6 +39,7 @@ using namespace OpenMM;
...
@@ -39,6 +39,7 @@ using namespace OpenMM;
using
namespace
std
;
using
namespace
std
;
RBTorsionForceImpl
::
RBTorsionForceImpl
(
const
RBTorsionForce
&
owner
)
:
owner
(
owner
)
{
RBTorsionForceImpl
::
RBTorsionForceImpl
(
const
RBTorsionForce
&
owner
)
:
owner
(
owner
)
{
forceGroup
=
owner
.
getForceGroup
();
}
}
RBTorsionForceImpl
::~
RBTorsionForceImpl
()
{
RBTorsionForceImpl
::~
RBTorsionForceImpl
()
{
...
@@ -64,7 +65,7 @@ void RBTorsionForceImpl::initialize(ContextImpl& context) {
...
@@ -64,7 +65,7 @@ void RBTorsionForceImpl::initialize(ContextImpl& context) {
}
}
double
RBTorsionForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
double
RBTorsionForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
if
((
groups
&
(
1
<<
owner
.
getF
orceGroup
()
))
!=
0
)
if
((
groups
&
(
1
<<
f
orceGroup
))
!=
0
)
return
kernel
.
getAs
<
CalcRBTorsionForceKernel
>
().
execute
(
context
,
includeForces
,
includeEnergy
);
return
kernel
.
getAs
<
CalcRBTorsionForceKernel
>
().
execute
(
context
,
includeForces
,
includeEnergy
);
return
0.0
;
return
0.0
;
}
}
...
...
openmmapi/src/RMSDForceImpl.cpp
View file @
4a26bca4
...
@@ -40,6 +40,7 @@ using namespace OpenMM;
...
@@ -40,6 +40,7 @@ using namespace OpenMM;
using
namespace
std
;
using
namespace
std
;
RMSDForceImpl
::
RMSDForceImpl
(
const
RMSDForce
&
owner
)
:
owner
(
owner
)
{
RMSDForceImpl
::
RMSDForceImpl
(
const
RMSDForce
&
owner
)
:
owner
(
owner
)
{
forceGroup
=
owner
.
getForceGroup
();
}
}
RMSDForceImpl
::~
RMSDForceImpl
()
{
RMSDForceImpl
::~
RMSDForceImpl
()
{
...
@@ -73,7 +74,7 @@ void RMSDForceImpl::initialize(ContextImpl& context) {
...
@@ -73,7 +74,7 @@ void RMSDForceImpl::initialize(ContextImpl& context) {
}
}
double
RMSDForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
double
RMSDForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
if
((
groups
&
(
1
<<
owner
.
getF
orceGroup
()
))
!=
0
)
if
((
groups
&
(
1
<<
f
orceGroup
))
!=
0
)
return
kernel
.
getAs
<
CalcRMSDForceKernel
>
().
execute
(
context
,
includeForces
,
includeEnergy
);
return
kernel
.
getAs
<
CalcRMSDForceKernel
>
().
execute
(
context
,
includeForces
,
includeEnergy
);
return
0.0
;
return
0.0
;
}
}
...
...
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