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tsoc
openmm
Commits
f05e6bbc
"platforms/cuda/vscode:/vscode.git/clone" did not exist on "039bb3fbac058509034ac4eca407ef7e901fd167"
Commit
f05e6bbc
authored
Feb 21, 2020
by
Zheng Gong
Browse files
fix performance issue when use Drude force with velocity-verlet integrator
parent
7e72bafb
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plugins/drude/openmmapi/include/openmm/internal/DrudeForceImpl.h
.../drude/openmmapi/include/openmm/internal/DrudeForceImpl.h
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plugins/drude/openmmapi/include/openmm/internal/DrudeForceImpl.h
View file @
f05e6bbc
...
@@ -55,7 +55,7 @@ public:
...
@@ -55,7 +55,7 @@ public:
const
DrudeForce
&
getOwner
()
const
{
const
DrudeForce
&
getOwner
()
const
{
return
owner
;
return
owner
;
}
}
void
updateContextState
(
ContextImpl
&
context
)
{
void
updateContextState
(
ContextImpl
&
context
,
bool
&
forcesInvalid
)
{
// This force field doesn't update the state directly.
// This force field doesn't update the state directly.
}
}
double
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
);
double
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
);
...
...
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