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tsoc
openmm
Commits
0f5f5334
Commit
0f5f5334
authored
Sep 03, 2015
by
peastman
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One file that got missed in the last commit
parent
4c6d48ba
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olla/include/openmm/kernels.h
olla/include/openmm/kernels.h
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olla/include/openmm/kernels.h
View file @
0f5f5334
...
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@@ -581,6 +581,15 @@ public:
* @param force the NonbondedForce to copy the parameters from
*/
virtual
void
copyParametersToContext
(
ContextImpl
&
context
,
const
NonbondedForce
&
force
)
=
0
;
/**
* Get the parameters being used for PME.
*
* @param alpha the separation parameter
* @param nx the number of grid points along the X axis
* @param ny the number of grid points along the Y axis
* @param nz the number of grid points along the Z axis
*/
virtual
void
getPMEParameters
(
double
&
alpha
,
int
&
nx
,
int
&
ny
,
int
&
nz
)
const
=
0
;
};
/**
...
...
@@ -1281,6 +1290,15 @@ public:
* @return the potential energy due to the PME reciprocal space interactions
*/
virtual
double
finishComputation
(
IO
&
io
)
=
0
;
/**
* Get the parameters being used for PME.
*
* @param alpha the separation parameter
* @param nx the number of grid points along the X axis
* @param ny the number of grid points along the Y axis
* @param nz the number of grid points along the Z axis
*/
virtual
void
getPMEParameters
(
double
&
alpha
,
int
&
nx
,
int
&
ny
,
int
&
nz
)
const
=
0
;
};
/**
...
...
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