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tsoc
openmm
Commits
d17167f4
Commit
d17167f4
authored
Nov 27, 2012
by
Lee-Ping Wang
Browse files
Fixed tabbing
parent
557fbb68
Changes
1
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1 changed file
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23 additions
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23 deletions
+23
-23
plugins/amoeba/openmmapi/src/AmoebaVdwForceImpl.cpp
plugins/amoeba/openmmapi/src/AmoebaVdwForceImpl.cpp
+23
-23
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plugins/amoeba/openmmapi/src/AmoebaVdwForceImpl.cpp
View file @
d17167f4
...
@@ -173,40 +173,40 @@ double AmoebaVdwForceImpl::calcDispersionCorrection(const System& system, const
...
@@ -173,40 +173,40 @@ double AmoebaVdwForceImpl::calcDispersionCorrection(const System& system, const
// GEOMETRIC = 2
// GEOMETRIC = 2
// CUBIC-MEAN = 3
// CUBIC-MEAN = 3
if
(
sigmaCombiningRule
==
"ARITHMETIC"
)
{
if
(
sigmaCombiningRule
==
"ARITHMETIC"
)
{
sigma
=
iSigma
+
jSigma
;
sigma
=
iSigma
+
jSigma
;
}
else
if
(
sigmaCombiningRule
==
"GEOMETRIC"
)
{
}
else
if
(
sigmaCombiningRule
==
"GEOMETRIC"
)
{
sigma
=
2.0
f
*
std
::
sqrt
(
iSigma
*
jSigma
);
sigma
=
2.0
f
*
std
::
sqrt
(
iSigma
*
jSigma
);
}
else
{
}
else
{
double
iSigma2
=
iSigma
*
iSigma
;
double
iSigma2
=
iSigma
*
iSigma
;
double
jSigma2
=
jSigma
*
jSigma
;
double
jSigma2
=
jSigma
*
jSigma
;
if
((
iSigma2
+
jSigma2
)
!=
0.0
)
{
if
((
iSigma2
+
jSigma2
)
!=
0.0
)
{
sigma
=
2.0
f
*
(
iSigma2
*
iSigma
+
jSigma2
*
jSigma
)
/
(
iSigma2
+
jSigma2
);
sigma
=
2.0
f
*
(
iSigma2
*
iSigma
+
jSigma2
*
jSigma
)
/
(
iSigma2
+
jSigma2
);
}
else
{
}
else
{
sigma
=
0.0
;
sigma
=
0.0
;
}
}
}
}
// ARITHMETIC = 1
// ARITHMETIC = 1
// GEOMETRIC = 2
// GEOMETRIC = 2
// HARMONIC = 3
// HARMONIC = 3
// HHG = 4
// HHG = 4
if
(
epsilonCombiningRule
==
"ARITHMETIC"
)
{
if
(
epsilonCombiningRule
==
"ARITHMETIC"
)
{
epsilon
=
0.5
f
*
(
iEpsilon
+
jEpsilon
);
epsilon
=
0.5
f
*
(
iEpsilon
+
jEpsilon
);
}
else
if
(
epsilonCombiningRule
==
"GEOMETRIC"
)
{
}
else
if
(
epsilonCombiningRule
==
"GEOMETRIC"
)
{
epsilon
=
std
::
sqrt
(
iEpsilon
*
jEpsilon
);
epsilon
=
std
::
sqrt
(
iEpsilon
*
jEpsilon
);
}
else
if
(
epsilonCombiningRule
==
"HARMONIC"
)
{
}
else
if
(
epsilonCombiningRule
==
"HARMONIC"
)
{
if
((
iEpsilon
+
jEpsilon
)
!=
0.0
)
{
if
((
iEpsilon
+
jEpsilon
)
!=
0.0
)
{
epsilon
=
2.0
f
*
(
iEpsilon
*
jEpsilon
)
/
(
iEpsilon
+
jEpsilon
);
epsilon
=
2.0
f
*
(
iEpsilon
*
jEpsilon
)
/
(
iEpsilon
+
jEpsilon
);
}
else
{
}
else
{
epsilon
=
0.0
;
epsilon
=
0.0
;
}
}
}
else
{
}
else
{
double
epsilonS
=
std
::
sqrt
(
iEpsilon
)
+
std
::
sqrt
(
jEpsilon
);
double
epsilonS
=
std
::
sqrt
(
iEpsilon
)
+
std
::
sqrt
(
jEpsilon
);
if
(
epsilonS
!=
0.0
)
{
if
(
epsilonS
!=
0.0
)
{
epsilon
=
4.0
f
*
(
iEpsilon
*
jEpsilon
)
/
(
epsilonS
*
epsilonS
);
epsilon
=
4.0
f
*
(
iEpsilon
*
jEpsilon
)
/
(
epsilonS
*
epsilonS
);
}
else
{
}
else
{
epsilon
=
0.0
;
epsilon
=
0.0
;
}
}
}
}
int
count
=
class1
->
second
*
class2
->
second
;
int
count
=
class1
->
second
*
class2
->
second
;
// Below is an exact copy of stuff from the previous block.
// Below is an exact copy of stuff from the previous block.
double
rv
=
sigma
;
double
rv
=
sigma
;
...
...
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