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tsoc
openmm
Commits
ee2d7229
Commit
ee2d7229
authored
Mar 17, 2014
by
peastman
Browse files
Bug fix
parent
b8866444
Changes
1
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1 changed file
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2 additions
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2 deletions
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-2
platforms/cpu/src/CpuKernels.cpp
platforms/cpu/src/CpuKernels.cpp
+2
-2
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platforms/cpu/src/CpuKernels.cpp
View file @
ee2d7229
...
@@ -720,6 +720,8 @@ void CpuCalcCustomNonbondedForceKernel::initialize(const System& system, const C
...
@@ -720,6 +720,8 @@ void CpuCalcCustomNonbondedForceKernel::initialize(const System& system, const C
}
}
data
.
isPeriodic
=
(
nonbondedMethod
==
CutoffPeriodic
);
data
.
isPeriodic
=
(
nonbondedMethod
==
CutoffPeriodic
);
nonbonded
=
new
CpuCustomNonbondedForce
(
energyExpression
,
forceExpression
,
parameterNames
,
exclusions
,
data
.
threads
);
nonbonded
=
new
CpuCustomNonbondedForce
(
energyExpression
,
forceExpression
,
parameterNames
,
exclusions
,
data
.
threads
);
if
(
interactionGroups
.
size
()
>
0
)
nonbonded
->
setInteractionGroups
(
interactionGroups
);
}
}
double
CpuCalcCustomNonbondedForceKernel
::
execute
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
)
{
double
CpuCalcCustomNonbondedForceKernel
::
execute
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
)
{
...
@@ -739,8 +741,6 @@ double CpuCalcCustomNonbondedForceKernel::execute(ContextImpl& context, bool inc
...
@@ -739,8 +741,6 @@ double CpuCalcCustomNonbondedForceKernel::execute(ContextImpl& context, bool inc
throw
OpenMMException
(
"The periodic box size has decreased to less than twice the nonbonded cutoff."
);
throw
OpenMMException
(
"The periodic box size has decreased to less than twice the nonbonded cutoff."
);
nonbonded
->
setPeriodic
(
box
);
nonbonded
->
setPeriodic
(
box
);
}
}
if
(
interactionGroups
.
size
()
>
0
)
nonbonded
->
setInteractionGroups
(
interactionGroups
);
bool
globalParamsChanged
=
false
;
bool
globalParamsChanged
=
false
;
for
(
int
i
=
0
;
i
<
(
int
)
globalParameterNames
.
size
();
i
++
)
{
for
(
int
i
=
0
;
i
<
(
int
)
globalParameterNames
.
size
();
i
++
)
{
double
value
=
context
.
getParameter
(
globalParameterNames
[
i
]);
double
value
=
context
.
getParameter
(
globalParameterNames
[
i
]);
...
...
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