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tsoc
openmm
Commits
274be989
Commit
274be989
authored
Jan 26, 2012
by
Peter Eastman
Browse files
More fixes to compilation errors
parent
55081e21
Changes
4
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4 changed files
with
10 additions
and
10 deletions
+10
-10
openmmapi/include/openmm/VirtualSite.h
openmmapi/include/openmm/VirtualSite.h
+3
-3
platforms/opencl/src/kernels/virtualSites.cl
platforms/opencl/src/kernels/virtualSites.cl
+5
-5
platforms/reference/src/SimTKReference/ReferenceCustomDynamics.cpp
.../reference/src/SimTKReference/ReferenceCustomDynamics.cpp
+1
-1
platforms/reference/src/SimTKReference/ReferenceCustomDynamics.h
...ms/reference/src/SimTKReference/ReferenceCustomDynamics.h
+1
-1
No files found.
openmmapi/include/openmm/VirtualSite.h
View file @
274be989
...
...
@@ -72,7 +72,7 @@ private:
* of two other particle's locations. Assuming the weights add up to 1, this means
* the virtual site is on the line passing through the two particles.
*/
class
TwoParticleAverageSite
:
public
VirtualSite
{
class
OPENMM_EXPORT
TwoParticleAverageSite
:
public
VirtualSite
{
public:
/**
* Create a new TwoParticleAverageSite virtual site. Normally weight1 and weight2
...
...
@@ -100,7 +100,7 @@ private:
* of three other particle's locations. Assuming the weights add up to 1, this means
* the virtual site is in the plane of the three particles.
*/
class
ThreeParticleAverageSite
:
public
VirtualSite
{
class
OPENMM_EXPORT
ThreeParticleAverageSite
:
public
VirtualSite
{
public:
/**
* Create a new ThreeParticleAverageSite virtual site. Normally the weights
...
...
@@ -137,7 +137,7 @@ private:
* The three weight factors are user-specified. This allows the virtual site location
* to be out of the plane of the three particles.
*/
class
OutOfPlaneSite
:
public
VirtualSite
{
class
OPENMM_EXPORT
OutOfPlaneSite
:
public
VirtualSite
{
public:
/**
* Create a new OutOfPlaneSite virtual site.
...
...
platforms/opencl/src/kernels/virtualSites.cl
View file @
274be989
...
...
@@ -99,12 +99,12 @@ __kernel void distributeForces(__global const float4* restrict posq, __global fl
float4
f1
=
force[atoms.y]
;
float4
f2
=
force[atoms.z]
;
float4
f3
=
force[atoms.w]
;
float4
fp2
=
(
float4
)
(
weights.x*f.x
-
weights.z*v13.z*f.y
+
weights.z*v13.y*f
[2]
,
weights.z*v13.z*f.x
+
weights.x*f.y
-
weights.z*v13.x*f
[2]
,
float4
fp2
=
(
float4
)
(
weights.x*f.x
-
weights.z*v13.z*f.y
+
weights.z*v13.y*f
.z
,
weights.z*v13.z*f.x
+
weights.x*f.y
-
weights.z*v13.x*f
.z
,
-weights.z*v13.y*f.x
+
weights.z*v13.x*f.y
+
weights.x*f.z,
0.0f
)
;
float4
fp3
=
(
float4
)
(
weights.y*f.x
+
weights.z*v12
[2]
*f.y
-
weights.z*v12.y*f.z,
-weights.z*v12
[2]
*f.x
+
weights.y*f.y
+
weights.z*v12.x*f.z,
weights.z*v12.y*f.x
-
weights.z*v12.x*f.y
+
weights.y*f
[2]
,
0.0f
)
;
float4
fp3
=
(
float4
)
(
weights.y*f.x
+
weights.z*v12
.z
*f.y
-
weights.z*v12.y*f.z,
-weights.z*v12
.z
*f.x
+
weights.y*f.y
+
weights.z*v12.x*f.z,
weights.z*v12.y*f.x
-
weights.z*v12.x*f.y
+
weights.y*f
.z
,
0.0f
)
;
f1.xyz
+=
f.xyz-fp2.xyz-fp3.xyz
;
f2.xyz
+=
fp2.xyz
;
f3.xyz
+=
fp3.xyz
;
...
...
platforms/reference/src/SimTKReference/ReferenceCustomDynamics.cpp
View file @
274be989
...
...
@@ -220,7 +220,7 @@ void ReferenceCustomDynamics::update(ContextImpl& context, int numberOfAtoms, ve
recordChangedParameters
(
context
,
globals
);
}
RealOpenMM
ReferenceCustomDynamics
::
computePerDof
(
int
numberOfAtoms
,
vector
<
RealVec
>&
results
,
const
vector
<
RealVec
>&
atomCoordinates
,
void
ReferenceCustomDynamics
::
computePerDof
(
int
numberOfAtoms
,
vector
<
RealVec
>&
results
,
const
vector
<
RealVec
>&
atomCoordinates
,
const
vector
<
RealVec
>&
velocities
,
const
vector
<
RealVec
>&
forces
,
const
vector
<
RealOpenMM
>&
masses
,
const
map
<
string
,
RealOpenMM
>&
globals
,
const
vector
<
vector
<
RealVec
>
>&
perDof
,
const
Lepton
::
ExpressionProgram
&
expression
)
{
// Loop over all degrees of freedom.
...
...
platforms/reference/src/SimTKReference/ReferenceCustomDynamics.h
View file @
274be989
...
...
@@ -48,7 +48,7 @@ private:
std
::
vector
<
bool
>
invalidatesForces
,
needsForces
,
needsEnergy
;
RealOpenMM
energy
;
RealOpenMM
computePerDof
(
int
numberOfAtoms
,
std
::
vector
<
OpenMM
::
RealVec
>&
results
,
const
std
::
vector
<
OpenMM
::
RealVec
>&
atomCoordinates
,
void
computePerDof
(
int
numberOfAtoms
,
std
::
vector
<
OpenMM
::
RealVec
>&
results
,
const
std
::
vector
<
OpenMM
::
RealVec
>&
atomCoordinates
,
const
std
::
vector
<
OpenMM
::
RealVec
>&
velocities
,
const
std
::
vector
<
OpenMM
::
RealVec
>&
forces
,
const
std
::
vector
<
RealOpenMM
>&
masses
,
const
std
::
map
<
std
::
string
,
RealOpenMM
>&
globals
,
const
std
::
vector
<
std
::
vector
<
OpenMM
::
RealVec
>
>&
perDof
,
const
Lepton
::
ExpressionProgram
&
expression
);
...
...
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