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tsoc
openmm
Commits
643ea90e
Commit
643ea90e
authored
Jun 24, 2011
by
Mark Friedrichs
Browse files
Added test for GBVIForce w/ Born radii switching
parent
6c15e603
Changes
1
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1 changed file
with
8 additions
and
2 deletions
+8
-2
platforms/reference/tests/TestReferenceGBVIForce.cpp
platforms/reference/tests/TestReferenceGBVIForce.cpp
+8
-2
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platforms/reference/tests/TestReferenceGBVIForce.cpp
View file @
643ea90e
...
...
@@ -91,7 +91,7 @@ void testSingleParticle() {
ASSERT_EQUAL_TOL
((
bornEnergy
+
nonpolarEnergy
),
state
.
getPotentialEnergy
(),
0.01
);
}
void
testEnergyEthane
()
{
void
testEnergyEthane
(
int
applyBornRadiiScaling
)
{
ReferencePlatform
platform
;
const
int
numParticles
=
8
;
...
...
@@ -140,6 +140,11 @@ void testEnergyEthane() {
(
void
)
fprintf
(
stderr
,
"Applying GB/VI
\n
"
);
}
GBVIForce
*
forceField
=
new
GBVIForce
();
if
(
applyBornRadiiScaling
){
forceField
->
setBornRadiusScalingMethod
(
GBVIForce
::
QuinticSpline
);
}
else
{
forceField
->
setBornRadiusScalingMethod
(
GBVIForce
::
NoScaling
);
}
for
(
int
i
=
0
;
i
<
numParticles
;
i
++
){
system
.
addParticle
(
1.0
);
forceField
->
addParticle
(
H_charge
,
H_radius
,
H_gamma
);
...
...
@@ -251,7 +256,8 @@ void testEnergyEthane() {
int
main
()
{
try
{
testSingleParticle
();
testEnergyEthane
();
testEnergyEthane
(
0
);
testEnergyEthane
(
1
);
}
catch
(
const
exception
&
e
)
{
cout
<<
"exception: "
<<
e
.
what
()
<<
endl
;
...
...
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