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tsoc
openmm
Commits
5ae844b2
Commit
5ae844b2
authored
Jan 12, 2015
by
peastman
Browse files
Updated test cases to catch a bug that was just fixed
parent
29856d18
Changes
3
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3 changed files
with
21 additions
and
21 deletions
+21
-21
platforms/cuda/tests/TestCudaCustomCompoundBondForce.cpp
platforms/cuda/tests/TestCudaCustomCompoundBondForce.cpp
+7
-7
platforms/opencl/tests/TestOpenCLCustomCompoundBondForce.cpp
platforms/opencl/tests/TestOpenCLCustomCompoundBondForce.cpp
+7
-7
platforms/reference/tests/TestReferenceCustomCompoundBondForce.cpp
.../reference/tests/TestReferenceCustomCompoundBondForce.cpp
+7
-7
No files found.
platforms/cuda/tests/TestCudaCustomCompoundBondForce.cpp
View file @
5ae844b2
...
...
@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2012 Stanford University and the Authors.
*
* Portions copyright (c) 2012
-2015
Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
...
...
@@ -152,21 +152,21 @@ void testPositionDependence() {
custom
->
addGlobalParameter
(
"scale1"
,
0.3
);
custom
->
addGlobalParameter
(
"scale2"
,
0.2
);
vector
<
int
>
particles
(
2
);
particles
[
0
]
=
0
;
particles
[
1
]
=
1
;
particles
[
0
]
=
1
;
particles
[
1
]
=
0
;
vector
<
double
>
parameters
;
custom
->
addBond
(
particles
,
parameters
);
customSystem
.
addForce
(
custom
);
vector
<
Vec3
>
positions
(
2
);
positions
[
0
]
=
Vec3
(
0
.5
,
1
,
0
);
positions
[
1
]
=
Vec3
(
1
.5
,
1
,
0
);
positions
[
0
]
=
Vec3
(
1
.5
,
1
,
0
);
positions
[
1
]
=
Vec3
(
0
.5
,
1
,
0
);
VerletIntegrator
integrator
(
0.01
);
Context
context
(
customSystem
,
integrator
,
platform
);
context
.
setPositions
(
positions
);
State
state
=
context
.
getState
(
State
::
Forces
|
State
::
Energy
);
ASSERT_EQUAL_TOL
(
0.3
*
1.0
+
0.2
*
0.5
+
2
*
1
,
state
.
getPotentialEnergy
(),
1e-5
);
ASSERT_EQUAL_VEC
(
Vec3
(
0.3
-
0.
2
,
0
,
0
),
state
.
getForces
()[
0
],
1e-5
);
ASSERT_EQUAL_VEC
(
Vec3
(
-
0.3
,
-
2
,
0
),
state
.
getForces
()[
1
],
1e-5
);
ASSERT_EQUAL_VEC
(
Vec3
(
-
0.
3
,
-
2
,
0
),
state
.
getForces
()[
0
],
1e-5
);
ASSERT_EQUAL_VEC
(
Vec3
(
0.3
-
0.2
,
0
,
0
),
state
.
getForces
()[
1
],
1e-5
);
}
void
testParallelComputation
()
{
...
...
platforms/opencl/tests/TestOpenCLCustomCompoundBondForce.cpp
View file @
5ae844b2
...
...
@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2012 Stanford University and the Authors.
*
* Portions copyright (c) 2012
-2015
Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
...
...
@@ -152,21 +152,21 @@ void testPositionDependence() {
custom
->
addGlobalParameter
(
"scale1"
,
0.3
);
custom
->
addGlobalParameter
(
"scale2"
,
0.2
);
vector
<
int
>
particles
(
2
);
particles
[
0
]
=
0
;
particles
[
1
]
=
1
;
particles
[
0
]
=
1
;
particles
[
1
]
=
0
;
vector
<
double
>
parameters
;
custom
->
addBond
(
particles
,
parameters
);
customSystem
.
addForce
(
custom
);
vector
<
Vec3
>
positions
(
2
);
positions
[
0
]
=
Vec3
(
0
.5
,
1
,
0
);
positions
[
1
]
=
Vec3
(
1
.5
,
1
,
0
);
positions
[
0
]
=
Vec3
(
1
.5
,
1
,
0
);
positions
[
1
]
=
Vec3
(
0
.5
,
1
,
0
);
VerletIntegrator
integrator
(
0.01
);
Context
context
(
customSystem
,
integrator
,
platform
);
context
.
setPositions
(
positions
);
State
state
=
context
.
getState
(
State
::
Forces
|
State
::
Energy
);
ASSERT_EQUAL_TOL
(
0.3
*
1.0
+
0.2
*
0.5
+
2
*
1
,
state
.
getPotentialEnergy
(),
1e-5
);
ASSERT_EQUAL_VEC
(
Vec3
(
0.3
-
0.
2
,
0
,
0
),
state
.
getForces
()[
0
],
1e-5
);
ASSERT_EQUAL_VEC
(
Vec3
(
-
0.3
,
-
2
,
0
),
state
.
getForces
()[
1
],
1e-5
);
ASSERT_EQUAL_VEC
(
Vec3
(
-
0.
3
,
-
2
,
0
),
state
.
getForces
()[
0
],
1e-5
);
ASSERT_EQUAL_VEC
(
Vec3
(
0.3
-
0.2
,
0
,
0
),
state
.
getForces
()[
1
],
1e-5
);
}
void
testParallelComputation
()
{
...
...
platforms/reference/tests/TestReferenceCustomCompoundBondForce.cpp
View file @
5ae844b2
...
...
@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2012 Stanford University and the Authors.
*
* Portions copyright (c) 2012
-2015
Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
...
...
@@ -153,21 +153,21 @@ void testPositionDependence() {
custom
->
addGlobalParameter
(
"scale1"
,
0.3
);
custom
->
addGlobalParameter
(
"scale2"
,
0.2
);
vector
<
int
>
particles
(
2
);
particles
[
0
]
=
0
;
particles
[
1
]
=
1
;
particles
[
0
]
=
1
;
particles
[
1
]
=
0
;
vector
<
double
>
parameters
;
custom
->
addBond
(
particles
,
parameters
);
customSystem
.
addForce
(
custom
);
vector
<
Vec3
>
positions
(
2
);
positions
[
0
]
=
Vec3
(
0
.5
,
1
,
0
);
positions
[
1
]
=
Vec3
(
1
.5
,
1
,
0
);
positions
[
0
]
=
Vec3
(
1
.5
,
1
,
0
);
positions
[
1
]
=
Vec3
(
0
.5
,
1
,
0
);
VerletIntegrator
integrator
(
0.01
);
Context
context
(
customSystem
,
integrator
,
platform
);
context
.
setPositions
(
positions
);
State
state
=
context
.
getState
(
State
::
Forces
|
State
::
Energy
);
ASSERT_EQUAL_TOL
(
0.3
*
1.0
+
0.2
*
0.5
+
2
*
1
,
state
.
getPotentialEnergy
(),
1e-5
);
ASSERT_EQUAL_VEC
(
Vec3
(
0.3
-
0.
2
,
0
,
0
),
state
.
getForces
()[
0
],
1e-5
);
ASSERT_EQUAL_VEC
(
Vec3
(
-
0.3
,
-
2
,
0
),
state
.
getForces
()[
1
],
1e-5
);
ASSERT_EQUAL_VEC
(
Vec3
(
-
0.
3
,
-
2
,
0
),
state
.
getForces
()[
0
],
1e-5
);
ASSERT_EQUAL_VEC
(
Vec3
(
0.3
-
0.2
,
0
,
0
),
state
.
getForces
()[
1
],
1e-5
);
}
void
testContinuous2DFunction
()
{
...
...
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