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tsoc
openmm
Commits
7d4b549d
Commit
7d4b549d
authored
Mar 22, 2011
by
Peter Eastman
Browse files
Trying to use an Integrator for multiple Contexts produces an exception
parent
2b475dd3
Changes
23
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3 changed files
with
8 additions
and
8 deletions
+8
-8
platforms/reference/tests/TestReferenceCustomAngleForce.cpp
platforms/reference/tests/TestReferenceCustomAngleForce.cpp
+2
-3
platforms/reference/tests/TestReferenceCustomHbondForce.cpp
platforms/reference/tests/TestReferenceCustomHbondForce.cpp
+2
-2
plugins/freeEnergy/platforms/cuda/tests/TestCudaGBVISoftcoreForce.cpp
...Energy/platforms/cuda/tests/TestCudaGBVISoftcoreForce.cpp
+4
-3
No files found.
platforms/reference/tests/TestReferenceCustomAngleForce.cpp
View file @
7d4b549d
...
...
@@ -79,7 +79,6 @@ void testAngles() {
harmonicSystem
.
addParticle
(
1.0
);
harmonicSystem
.
addParticle
(
1.0
);
harmonicSystem
.
addParticle
(
1.0
);
VerletIntegrator
integrator
(
0.01
);
HarmonicAngleForce
*
harmonic
=
new
HarmonicAngleForce
();
harmonic
->
addAngle
(
0
,
1
,
2
,
1.5
,
0.8
);
harmonic
->
addAngle
(
1
,
2
,
3
,
2.0
,
0.5
);
...
...
@@ -91,9 +90,9 @@ void testAngles() {
init_gen_rand
(
0
,
sfmt
);
vector
<
Vec3
>
positions
(
4
);
VerletIntegrator
integrator1
(
0.01
);
VerletIntegrator
integrator2
(
0.01
);
for
(
int
i
=
0
;
i
<
10
;
i
++
)
{
VerletIntegrator
integrator1
(
0.01
);
VerletIntegrator
integrator2
(
0.01
);
Context
c1
(
customSystem
,
integrator1
,
platform
);
Context
c2
(
harmonicSystem
,
integrator2
,
platform
);
for
(
int
j
=
0
;
j
<
(
int
)
positions
.
size
();
j
++
)
...
...
platforms/reference/tests/TestReferenceCustomHbondForce.cpp
View file @
7d4b549d
...
...
@@ -109,9 +109,9 @@ void testHbond() {
init_gen_rand
(
0
,
sfmt
);
vector
<
Vec3
>
positions
(
5
);
VerletIntegrator
integrator1
(
0.01
);
VerletIntegrator
integrator2
(
0.01
);
for
(
int
i
=
0
;
i
<
10
;
i
++
)
{
VerletIntegrator
integrator1
(
0.01
);
VerletIntegrator
integrator2
(
0.01
);
Context
c1
(
customSystem
,
integrator1
,
platform
);
Context
c2
(
standardSystem
,
integrator2
,
platform
);
for
(
int
j
=
0
;
j
<
(
int
)
positions
.
size
();
j
++
)
...
...
plugins/freeEnergy/platforms/cuda/tests/TestCudaGBVISoftcoreForce.cpp
View file @
7d4b549d
...
...
@@ -177,7 +177,6 @@ void testEnergyEthaneSwitchingFunction( int useSwitchingFunction ) {
for
(
int
i
=
0
;
i
<
numParticles
;
i
++
){
system
.
addParticle
(
1.0
);
}
LangevinIntegrator
integrator
(
0
,
0.1
,
0.01
);
double
C_HBondDistance
=
0.1097
;
double
C_CBondDistance
=
0.1504
;
...
...
@@ -282,8 +281,10 @@ void testEnergyEthaneSwitchingFunction( int useSwitchingFunction ) {
system
.
addForce
(
nonbonded
);
Context
referenceContext
(
system
,
integrator
,
referencePlatform
);
Context
context
(
system
,
integrator
,
platform
);
LangevinIntegrator
integrator1
(
0
,
0.1
,
0.01
);
LangevinIntegrator
integrator2
(
0
,
0.1
,
0.01
);
Context
referenceContext
(
system
,
integrator1
,
referencePlatform
);
Context
context
(
system
,
integrator2
,
platform
);
vector
<
Vec3
>
positions
(
numParticles
);
positions
[
0
]
=
Vec3
(
0.5480
,
1.7661
,
0.0000
);
...
...
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