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tsoc
openmm
Commits
4e6e8ba3
Commit
4e6e8ba3
authored
Jun 21, 2016
by
peastman
Committed by
GitHub
Jun 21, 2016
Browse files
Merge pull request #1518 from peastman/appveyor
Fix OpenCL on AppVeyor
parents
d4d25d46
b518ad19
Changes
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3 changed files
with
7 additions
and
2 deletions
+7
-2
appveyor.yml
appveyor.yml
+2
-1
openmmapi/src/LocalEnergyMinimizer.cpp
openmmapi/src/LocalEnergyMinimizer.cpp
+2
-1
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaAngleForce.cpp
...atforms/reference/tests/TestReferenceAmoebaAngleForce.cpp
+3
-0
No files found.
appveyor.yml
View file @
4e6e8ba3
...
@@ -29,6 +29,7 @@ install:
...
@@ -29,6 +29,7 @@ install:
# Download OpenCL Headers and build the ICD loader
# Download OpenCL Headers and build the ICD loader
-
ps
:
$opencl_registry = "https://www.khronos.org/registry/cl"
-
ps
:
$opencl_registry = "https://www.khronos.org/registry/cl"
-
ps
:
$opencl_github = "KhronosGroup/OpenCL-Headers"
-
ps
:
mkdir C:/opencl > $null
-
ps
:
mkdir C:/opencl > $null
-
ps
:
cd C:/opencl
-
ps
:
cd C:/opencl
-
ps
:
wget $opencl_registry/specs/opencl-icd-1.2.11.0.tgz -OutFile opencl-icd-1.2.11.0.tgz
-
ps
:
wget $opencl_registry/specs/opencl-icd-1.2.11.0.tgz -OutFile opencl-icd-1.2.11.0.tgz
...
@@ -36,7 +37,7 @@ install:
...
@@ -36,7 +37,7 @@ install:
-
ps
:
7z x opencl-icd-1.2.11.0.tar > $null
-
ps
:
7z x opencl-icd-1.2.11.0.tar > $null
-
ps
:
mv .\icd\* .
-
ps
:
mv .\icd\* .
-
ps
:
mkdir inc/CL > $null
-
ps
:
mkdir inc/CL > $null
-
ps
:
wget
$opencl_registry/api/1.2/
| select -ExpandProperty links | where {$_.href -like "*.h*"} | select -ExpandProperty outerText | foreach{ wget
$opencl_registry/api/1.2
/$_ -OutFile inc/CL/$_ }
-
ps
:
wget
https://github.com/$opencl_github
| select -ExpandProperty links | where {$_.href -like "*.h*"} | select -ExpandProperty outerText | foreach{ wget
https://raw.githubusercontent.com/$opencl_github/master
/$_ -OutFile inc/CL/$_ }
-
ps
:
mkdir lib > $null
-
ps
:
mkdir lib > $null
-
ps
:
cd lib
-
ps
:
cd lib
-
cmake -G "NMake Makefiles" ..
-
cmake -G "NMake Makefiles" ..
...
...
openmmapi/src/LocalEnergyMinimizer.cpp
View file @
4e6e8ba3
...
@@ -36,6 +36,7 @@
...
@@ -36,6 +36,7 @@
#include <cmath>
#include <cmath>
#include <sstream>
#include <sstream>
#include <vector>
#include <vector>
#include <algorithm>
using
namespace
OpenMM
;
using
namespace
OpenMM
;
using
namespace
std
;
using
namespace
std
;
...
@@ -108,7 +109,7 @@ void LocalEnergyMinimizer::minimize(Context& context, double tolerance, int maxI
...
@@ -108,7 +109,7 @@ void LocalEnergyMinimizer::minimize(Context& context, double tolerance, int maxI
if
(
x
==
NULL
)
if
(
x
==
NULL
)
throw
OpenMMException
(
"LocalEnergyMinimizer: Failed to allocate memory"
);
throw
OpenMMException
(
"LocalEnergyMinimizer: Failed to allocate memory"
);
double
constraintTol
=
context
.
getIntegrator
().
getConstraintTolerance
();
double
constraintTol
=
context
.
getIntegrator
().
getConstraintTolerance
();
double
workingConstraintTol
=
max
(
1e-4
,
constraintTol
);
double
workingConstraintTol
=
std
::
max
(
1e-4
,
constraintTol
);
double
k
=
tolerance
/
workingConstraintTol
;
double
k
=
tolerance
/
workingConstraintTol
;
// Initialize the minimizer.
// Initialize the minimizer.
...
...
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaAngleForce.cpp
View file @
4e6e8ba3
...
@@ -33,6 +33,9 @@
...
@@ -33,6 +33,9 @@
* This tests the Cuda implementation of CudaAmoebaAngleForce.
* This tests the Cuda implementation of CudaAmoebaAngleForce.
*/
*/
#ifdef WIN32
#define _USE_MATH_DEFINES // Needed to get M_PI
#endif
#include "openmm/internal/AssertionUtilities.h"
#include "openmm/internal/AssertionUtilities.h"
#include "openmm/Context.h"
#include "openmm/Context.h"
#include "openmm/CustomAngleForce.h"
#include "openmm/CustomAngleForce.h"
...
...
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