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tsoc
openmm
Commits
216a56bd
Unverified
Commit
216a56bd
authored
May 14, 2019
by
Andy Simmonett
Browse files
Add virtual site test to VelocityVerlet tests
parent
6ed75b19
Changes
1
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tests/TestVelocityVerletIntegrator.h
tests/TestVelocityVerletIntegrator.h
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tests/TestVelocityVerletIntegrator.h
View file @
216a56bd
...
@@ -226,6 +226,47 @@ void testVVConstrainedMasslessParticles() {
...
@@ -226,6 +226,47 @@ void testVVConstrainedMasslessParticles() {
ASSERT_EQUAL
(
0.0
,
state
.
getVelocities
()[
0
][
0
]);
ASSERT_EQUAL
(
0.0
,
state
.
getVelocities
()[
0
][
0
]);
}
}
/**
* Make sure that virtual sites are updated correctly
*/
void
testThreeParticleVirtualSite
()
{
System
system
;
system
.
addParticle
(
1.0
);
system
.
addParticle
(
1.0
);
system
.
addParticle
(
1.0
);
system
.
addParticle
(
0.0
);
system
.
setVirtualSite
(
3
,
new
ThreeParticleAverageSite
(
0
,
1
,
2
,
0.2
,
0.3
,
0.5
));
CustomExternalForce
*
forceField
=
new
CustomExternalForce
(
"-a*x"
);
system
.
addForce
(
forceField
);
forceField
->
addPerParticleParameter
(
"a"
);
vector
<
double
>
params
(
1
);
params
[
0
]
=
0.1
;
forceField
->
addParticle
(
0
,
params
);
params
[
0
]
=
0.2
;
forceField
->
addParticle
(
1
,
params
);
params
[
0
]
=
0.3
;
forceField
->
addParticle
(
2
,
params
);
params
[
0
]
=
0.4
;
forceField
->
addParticle
(
3
,
params
);
VelocityVerletIntegrator
integrator
(
0.002
);
Context
context
(
system
,
integrator
,
platform
);
vector
<
Vec3
>
positions
(
4
);
positions
[
0
]
=
Vec3
(
0
,
0
,
0
);
positions
[
1
]
=
Vec3
(
1
,
0
,
0
);
positions
[
2
]
=
Vec3
(
0
,
1
,
0
);
context
.
setPositions
(
positions
);
context
.
applyConstraints
(
0.0001
);
for
(
int
i
=
0
;
i
<
1000
;
i
++
)
{
State
state
=
context
.
getState
(
State
::
Positions
|
State
::
Forces
);
const
vector
<
Vec3
>&
pos
=
state
.
getPositions
();
ASSERT_EQUAL_VEC
(
pos
[
0
]
*
0.2
+
pos
[
1
]
*
0.3
+
pos
[
2
]
*
0.5
,
pos
[
3
],
1e-5
);
ASSERT_EQUAL_VEC
(
Vec3
(
0.1
+
0.4
*
0.2
,
0
,
0
),
state
.
getForces
()[
0
],
1e-5
);
ASSERT_EQUAL_VEC
(
Vec3
(
0.2
+
0.4
*
0.3
,
0
,
0
),
state
.
getForces
()[
1
],
1e-5
);
ASSERT_EQUAL_VEC
(
Vec3
(
0.3
+
0.4
*
0.5
,
0
,
0
),
state
.
getForces
()[
2
],
1e-5
);
integrator
.
step
(
1
);
}
}
void
runPlatformTests
();
void
runPlatformTests
();
int
main
(
int
argc
,
char
*
argv
[])
{
int
main
(
int
argc
,
char
*
argv
[])
{
...
@@ -235,6 +276,7 @@ int main(int argc, char* argv[]) {
...
@@ -235,6 +276,7 @@ int main(int argc, char* argv[]) {
testVVConstraints
();
testVVConstraints
();
testVVConstrainedClusters
();
testVVConstrainedClusters
();
testVVConstrainedMasslessParticles
();
testVVConstrainedMasslessParticles
();
testThreeParticleVirtualSite
();
runPlatformTests
();
runPlatformTests
();
}
}
catch
(
const
exception
&
e
)
{
catch
(
const
exception
&
e
)
{
...
...
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