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tsoc
openmm
Commits
133bb74b
Commit
133bb74b
authored
Jun 27, 2016
by
Peter Eastman
Browse files
Fixed compilation error on Windows
parent
9b9002c7
Changes
1
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1 changed file
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1 deletion
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-1
platforms/reference/src/SimTKReference/ReferenceLJCoulombIxn.cpp
...ms/reference/src/SimTKReference/ReferenceLJCoulombIxn.cpp
+2
-1
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platforms/reference/src/SimTKReference/ReferenceLJCoulombIxn.cpp
View file @
133bb74b
...
@@ -420,6 +420,7 @@ void ReferenceLJCoulombIxn::calculateEwaldIxn(int numberOfAtoms, vector<RealVec>
...
@@ -420,6 +420,7 @@ void ReferenceLJCoulombIxn::calculateEwaldIxn(int numberOfAtoms, vector<RealVec>
// Now subtract off the exclusions, since they were implicitly included in the reciprocal space sum.
// Now subtract off the exclusions, since they were implicitly included in the reciprocal space sum.
RealOpenMM
totalExclusionEnergy
=
0.0
f
;
RealOpenMM
totalExclusionEnergy
=
0.0
f
;
const
double
TWO_OVER_SQRT_PI
=
2
/
sqrt
(
PI_M
);
for
(
int
i
=
0
;
i
<
numberOfAtoms
;
i
++
)
for
(
int
i
=
0
;
i
<
numberOfAtoms
;
i
++
)
for
(
set
<
int
>::
const_iterator
iter
=
exclusions
[
i
].
begin
();
iter
!=
exclusions
[
i
].
end
();
++
iter
)
{
for
(
set
<
int
>::
const_iterator
iter
=
exclusions
[
i
].
begin
();
iter
!=
exclusions
[
i
].
end
();
++
iter
)
{
if
(
*
iter
>
i
)
{
if
(
*
iter
>
i
)
{
...
@@ -448,7 +449,7 @@ void ReferenceLJCoulombIxn::calculateEwaldIxn(int numberOfAtoms, vector<RealVec>
...
@@ -448,7 +449,7 @@ void ReferenceLJCoulombIxn::calculateEwaldIxn(int numberOfAtoms, vector<RealVec>
realSpaceEwaldEnergy
=
(
RealOpenMM
)
(
ONE_4PI_EPS0
*
atomParameters
[
ii
][
QIndex
]
*
atomParameters
[
jj
][
QIndex
]
*
inverseR
*
erf
(
alphaR
));
realSpaceEwaldEnergy
=
(
RealOpenMM
)
(
ONE_4PI_EPS0
*
atomParameters
[
ii
][
QIndex
]
*
atomParameters
[
jj
][
QIndex
]
*
inverseR
*
erf
(
alphaR
));
}
}
else
{
else
{
realSpaceEwaldEnergy
=
(
RealOpenMM
)
(
alphaEwald
*
M_2
_SQRTPI
*
ONE_4PI_EPS0
*
atomParameters
[
ii
][
QIndex
]
*
atomParameters
[
jj
][
QIndex
]);
realSpaceEwaldEnergy
=
(
RealOpenMM
)
(
alphaEwald
*
TWO_OVER
_SQRT
_
PI
*
ONE_4PI_EPS0
*
atomParameters
[
ii
][
QIndex
]
*
atomParameters
[
jj
][
QIndex
]);
}
}
totalExclusionEnergy
+=
realSpaceEwaldEnergy
;
totalExclusionEnergy
+=
realSpaceEwaldEnergy
;
...
...
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