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tsoc
openmm
Commits
cd3e6231
Commit
cd3e6231
authored
Aug 20, 2019
by
Michael Schnieders
Browse files
fixed a typo in amoebaVdwForce2.cu ifdef statements
parent
9cd6c947
Changes
1
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12 additions
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20 deletions
+12
-20
plugins/amoeba/platforms/cuda/src/kernels/amoebaVdwForce2.cu
plugins/amoeba/platforms/cuda/src/kernels/amoebaVdwForce2.cu
+12
-20
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plugins/amoeba/platforms/cuda/src/kernels/amoebaVdwForce2.cu
View file @
cd3e6231
{
#ifdef USE_CUTOFF
unsigned
int
includeInteraction
=
(
!
isExcluded
&&
r2
<
CUTOFF_SQUARED
);
#else
...
...
@@ -26,46 +26,38 @@
real
epsilon_s
=
SQRT
(
sigmaEpsilon1
.
y
)
+
SQRT
(
sigmaEpsilon2
.
y
);
real
epsilon
=
(
epsilon_s
==
0.0
f
?
(
real
)
0
:
4
*
sigmaEpsilon1
.
y
*
sigmaEpsilon2
.
y
/
(
epsilon_s
*
epsilon_s
));
#endif
real
softcore
=
0.0
f
;
#if VDW_ALCHEMICAL_METHOD == 1
// Decouple
if
(
isAlchemical1
!=
isAlchemical2
)
{
epsilon
=
epsilon
*
pow
(
VDW_LAMBDA
,
VDW_SOFTCORE_POWER
);
softcore
=
VDW_SOFTCORE_ALPHA
*
(
1.0
-
vdwLambda
)
*
(
1.0
-
vdwLambda
);
}
#else if VDW_ALCHEMICAL_METHOD == 2
// Annihilate
#elif VDW_ALCHEMICAL_METHOD == 2
if
(
isAlchemical1
||
isAlchemical2
)
{
epsilon
=
epsilon
*
pow
(
VDW_LAMBDA
,
VDW_SOFTCORE_POWER
);
softcore
=
VDW_SOFTCORE_ALPHA
*
(
1.0
-
vdwLambda
)
*
(
1.0
-
vdwLambda
);
}
@
endif
// The Buffered-14-7 buffering constants.
real
dhal
=
0.07
;
real
ghal
=
0.12
;
// The buffering constant plus one.
real
dhal1
=
1.07
;
real
ghal1
=
1.12
;
#endif
real
dhal
=
0.07
f
;
real
ghal
=
0.12
f
;
real
dhal1
=
1.07
f
;
real
ghal1
=
1.12
f
;
real
rho
=
r
/
sigma
;
real
rho2
=
rho
*
rho
;
real
rho6
=
rho2
*
rho2
*
rho2
;
real
rhoplus
=
rho
+
dhal
;
real
rhodec2
=
rhoplus
*
rhoplus
;
real
rhodec
=
rhodec2
*
rhodec2
*
rhodec2
;
real
s1
=
1.0
/
(
softcore
+
rhodec
*
rhoplus
);
real
s2
=
1.0
/
(
softcore
+
rho6
*
rho
+
0.12
);
real
s1
=
1.0
f
/
(
softcore
+
rhodec
*
rhoplus
);
real
s2
=
1.0
f
/
(
softcore
+
rho6
*
rho
+
ghal
);
real
point72
=
dhal1
*
dhal1
;
real
t1
=
dhal1
*
point72
*
point72
*
point72
*
s1
;
real
t2
=
ghal1
*
s2
;
real
t2min
=
t2
-
2
;
real
dt1
=
-
7.0
*
rhodec
*
t1
*
s1
;
real
dt2
=
-
7.0
*
rho6
*
t2
*
s2
;
real
t2min
=
t2
-
2
.0
f
;
real
dt1
=
-
7.0
f
*
rhodec
*
t1
*
s1
;
real
dt2
=
-
7.0
f
*
rho6
*
t2
*
s2
;
real
termEnergy
=
epsilon
*
t1
*
t2min
;
real
deltaE
=
epsilon
*
(
dt1
*
t2min
+
t1
*
dt2
)
/
sigma
;
#ifdef USE_CUTOFF
if
(
r
>
TAPER_CUTOFF
)
{
real
x
=
r
-
TAPER_CUTOFF
;
...
...
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