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tsoc
openmm
Commits
035d5188
Unverified
Commit
035d5188
authored
Oct 29, 2019
by
peastman
Committed by
GitHub
Oct 29, 2019
Browse files
Merge pull request #2455 from FrazerClews/frazer/passByReference
make std::string pass as references, not values
parents
41d061dd
109a83de
Changes
14
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Showing
14 changed files
with
65 additions
and
65 deletions
+65
-65
plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.cpp
plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.cpp
+12
-12
plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.h
plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.h
+12
-12
plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaMultipoleForce.cpp
...eba/platforms/cuda/tests/TestCudaAmoebaMultipoleForce.cpp
+1
-1
plugins/amoeba/platforms/reference/src/AmoebaReferenceKernels.cpp
...amoeba/platforms/reference/src/AmoebaReferenceKernels.cpp
+12
-12
plugins/amoeba/platforms/reference/src/AmoebaReferenceKernels.h
...s/amoeba/platforms/reference/src/AmoebaReferenceKernels.h
+12
-12
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaMultipoleForce.cpp
...rms/reference/tests/TestReferenceAmoebaMultipoleForce.cpp
+1
-1
plugins/cpupme/src/CpuPmeKernels.h
plugins/cpupme/src/CpuPmeKernels.h
+2
-2
plugins/cudacompiler/src/CudaCompilerKernels.h
plugins/cudacompiler/src/CudaCompilerKernels.h
+1
-1
plugins/drude/platforms/cuda/src/CudaDrudeKernels.h
plugins/drude/platforms/cuda/src/CudaDrudeKernels.h
+3
-3
plugins/drude/platforms/opencl/src/OpenCLDrudeKernels.h
plugins/drude/platforms/opencl/src/OpenCLDrudeKernels.h
+3
-3
plugins/drude/platforms/reference/src/ReferenceDrudeKernels.h
...ins/drude/platforms/reference/src/ReferenceDrudeKernels.h
+3
-3
plugins/rpmd/platforms/cuda/src/CudaRpmdKernels.h
plugins/rpmd/platforms/cuda/src/CudaRpmdKernels.h
+1
-1
plugins/rpmd/platforms/opencl/src/OpenCLRpmdKernels.h
plugins/rpmd/platforms/opencl/src/OpenCLRpmdKernels.h
+1
-1
plugins/rpmd/platforms/reference/src/ReferenceRpmdKernels.h
plugins/rpmd/platforms/reference/src/ReferenceRpmdKernels.h
+1
-1
No files found.
plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.cpp
View file @
035d5188
...
@@ -88,7 +88,7 @@ private:
...
@@ -88,7 +88,7 @@ private:
const
AmoebaBondForce
&
force
;
const
AmoebaBondForce
&
force
;
};
};
CudaCalcAmoebaBondForceKernel
::
CudaCalcAmoebaBondForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
)
:
CudaCalcAmoebaBondForceKernel
::
CudaCalcAmoebaBondForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
)
:
CalcAmoebaBondForceKernel
(
name
,
platform
),
cu
(
cu
),
system
(
system
)
{
CalcAmoebaBondForceKernel
(
name
,
platform
),
cu
(
cu
),
system
(
system
)
{
}
}
...
@@ -180,7 +180,7 @@ private:
...
@@ -180,7 +180,7 @@ private:
const
AmoebaAngleForce
&
force
;
const
AmoebaAngleForce
&
force
;
};
};
CudaCalcAmoebaAngleForceKernel
::
CudaCalcAmoebaAngleForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
)
:
CudaCalcAmoebaAngleForceKernel
::
CudaCalcAmoebaAngleForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
)
:
CalcAmoebaAngleForceKernel
(
name
,
platform
),
cu
(
cu
),
system
(
system
)
{
CalcAmoebaAngleForceKernel
(
name
,
platform
),
cu
(
cu
),
system
(
system
)
{
}
}
...
@@ -276,7 +276,7 @@ private:
...
@@ -276,7 +276,7 @@ private:
const
AmoebaInPlaneAngleForce
&
force
;
const
AmoebaInPlaneAngleForce
&
force
;
};
};
CudaCalcAmoebaInPlaneAngleForceKernel
::
CudaCalcAmoebaInPlaneAngleForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
)
:
CudaCalcAmoebaInPlaneAngleForceKernel
::
CudaCalcAmoebaInPlaneAngleForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
)
:
CalcAmoebaInPlaneAngleForceKernel
(
name
,
platform
),
cu
(
cu
),
system
(
system
)
{
CalcAmoebaInPlaneAngleForceKernel
(
name
,
platform
),
cu
(
cu
),
system
(
system
)
{
}
}
...
@@ -373,7 +373,7 @@ private:
...
@@ -373,7 +373,7 @@ private:
const
AmoebaPiTorsionForce
&
force
;
const
AmoebaPiTorsionForce
&
force
;
};
};
CudaCalcAmoebaPiTorsionForceKernel
::
CudaCalcAmoebaPiTorsionForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
)
:
CudaCalcAmoebaPiTorsionForceKernel
::
CudaCalcAmoebaPiTorsionForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
)
:
CalcAmoebaPiTorsionForceKernel
(
name
,
platform
),
cu
(
cu
),
system
(
system
)
{
CalcAmoebaPiTorsionForceKernel
(
name
,
platform
),
cu
(
cu
),
system
(
system
)
{
}
}
...
@@ -462,7 +462,7 @@ private:
...
@@ -462,7 +462,7 @@ private:
const
AmoebaStretchBendForce
&
force
;
const
AmoebaStretchBendForce
&
force
;
};
};
CudaCalcAmoebaStretchBendForceKernel
::
CudaCalcAmoebaStretchBendForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
)
:
CudaCalcAmoebaStretchBendForceKernel
::
CudaCalcAmoebaStretchBendForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
)
:
CalcAmoebaStretchBendForceKernel
(
name
,
platform
),
cu
(
cu
),
system
(
system
)
{
CalcAmoebaStretchBendForceKernel
(
name
,
platform
),
cu
(
cu
),
system
(
system
)
{
}
}
...
@@ -561,7 +561,7 @@ private:
...
@@ -561,7 +561,7 @@ private:
const
AmoebaOutOfPlaneBendForce
&
force
;
const
AmoebaOutOfPlaneBendForce
&
force
;
};
};
CudaCalcAmoebaOutOfPlaneBendForceKernel
::
CudaCalcAmoebaOutOfPlaneBendForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
)
:
CudaCalcAmoebaOutOfPlaneBendForceKernel
::
CudaCalcAmoebaOutOfPlaneBendForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
)
:
CalcAmoebaOutOfPlaneBendForceKernel
(
name
,
platform
),
cu
(
cu
),
system
(
system
)
{
CalcAmoebaOutOfPlaneBendForceKernel
(
name
,
platform
),
cu
(
cu
),
system
(
system
)
{
}
}
...
@@ -656,7 +656,7 @@ private:
...
@@ -656,7 +656,7 @@ private:
const
AmoebaTorsionTorsionForce
&
force
;
const
AmoebaTorsionTorsionForce
&
force
;
};
};
CudaCalcAmoebaTorsionTorsionForceKernel
::
CudaCalcAmoebaTorsionTorsionForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
)
:
CudaCalcAmoebaTorsionTorsionForceKernel
::
CudaCalcAmoebaTorsionTorsionForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
)
:
CalcAmoebaTorsionTorsionForceKernel
(
name
,
platform
),
cu
(
cu
),
system
(
system
)
{
CalcAmoebaTorsionTorsionForceKernel
(
name
,
platform
),
cu
(
cu
),
system
(
system
)
{
}
}
...
@@ -763,7 +763,7 @@ private:
...
@@ -763,7 +763,7 @@ private:
const
AmoebaMultipoleForce
&
force
;
const
AmoebaMultipoleForce
&
force
;
};
};
CudaCalcAmoebaMultipoleForceKernel
::
CudaCalcAmoebaMultipoleForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
)
:
CudaCalcAmoebaMultipoleForceKernel
::
CudaCalcAmoebaMultipoleForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
)
:
CalcAmoebaMultipoleForceKernel
(
name
,
platform
),
cu
(
cu
),
system
(
system
),
hasInitializedScaleFactors
(
false
),
hasInitializedFFT
(
false
),
multipolesAreValid
(
false
),
hasCreatedEvent
(
false
),
CalcAmoebaMultipoleForceKernel
(
name
,
platform
),
cu
(
cu
),
system
(
system
),
hasInitializedScaleFactors
(
false
),
hasInitializedFFT
(
false
),
multipolesAreValid
(
false
),
hasCreatedEvent
(
false
),
gkKernel
(
NULL
)
{
gkKernel
(
NULL
)
{
}
}
...
@@ -2119,7 +2119,7 @@ private:
...
@@ -2119,7 +2119,7 @@ private:
const
AmoebaGeneralizedKirkwoodForce
&
force
;
const
AmoebaGeneralizedKirkwoodForce
&
force
;
};
};
CudaCalcAmoebaGeneralizedKirkwoodForceKernel
::
CudaCalcAmoebaGeneralizedKirkwoodForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
)
:
CudaCalcAmoebaGeneralizedKirkwoodForceKernel
::
CudaCalcAmoebaGeneralizedKirkwoodForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
)
:
CalcAmoebaGeneralizedKirkwoodForceKernel
(
name
,
platform
),
cu
(
cu
),
system
(
system
),
hasInitializedKernels
(
false
)
{
CalcAmoebaGeneralizedKirkwoodForceKernel
(
name
,
platform
),
cu
(
cu
),
system
(
system
),
hasInitializedKernels
(
false
)
{
}
}
...
@@ -2352,7 +2352,7 @@ private:
...
@@ -2352,7 +2352,7 @@ private:
const
AmoebaVdwForce
&
force
;
const
AmoebaVdwForce
&
force
;
};
};
CudaCalcAmoebaVdwForceKernel
::
CudaCalcAmoebaVdwForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
)
:
CudaCalcAmoebaVdwForceKernel
::
CudaCalcAmoebaVdwForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
)
:
CalcAmoebaVdwForceKernel
(
name
,
platform
),
cu
(
cu
),
system
(
system
),
hasInitializedNonbonded
(
false
),
nonbonded
(
NULL
),
vdwLambdaPinnedBuffer
(
NULL
)
{
CalcAmoebaVdwForceKernel
(
name
,
platform
),
cu
(
cu
),
system
(
system
),
hasInitializedNonbonded
(
false
),
nonbonded
(
NULL
),
vdwLambdaPinnedBuffer
(
NULL
)
{
}
}
...
@@ -2556,7 +2556,7 @@ private:
...
@@ -2556,7 +2556,7 @@ private:
const
AmoebaWcaDispersionForce
&
force
;
const
AmoebaWcaDispersionForce
&
force
;
};
};
CudaCalcAmoebaWcaDispersionForceKernel
::
CudaCalcAmoebaWcaDispersionForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
)
:
CudaCalcAmoebaWcaDispersionForceKernel
::
CudaCalcAmoebaWcaDispersionForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
)
:
CalcAmoebaWcaDispersionForceKernel
(
name
,
platform
),
cu
(
cu
),
system
(
system
)
{
CalcAmoebaWcaDispersionForceKernel
(
name
,
platform
),
cu
(
cu
),
system
(
system
)
{
}
}
...
@@ -2699,7 +2699,7 @@ private:
...
@@ -2699,7 +2699,7 @@ private:
CudaCalcHippoNonbondedForceKernel
&
owner
;
CudaCalcHippoNonbondedForceKernel
&
owner
;
};
};
CudaCalcHippoNonbondedForceKernel
::
CudaCalcHippoNonbondedForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
)
:
CudaCalcHippoNonbondedForceKernel
::
CudaCalcHippoNonbondedForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
)
:
CalcHippoNonbondedForceKernel
(
name
,
platform
),
cu
(
cu
),
system
(
system
),
sort
(
NULL
),
hasInitializedKernels
(
false
),
hasInitializedFFT
(
false
),
multipolesAreValid
(
false
)
{
CalcHippoNonbondedForceKernel
(
name
,
platform
),
cu
(
cu
),
system
(
system
),
sort
(
NULL
),
hasInitializedKernels
(
false
),
hasInitializedFFT
(
false
),
multipolesAreValid
(
false
)
{
}
}
...
...
plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.h
View file @
035d5188
...
@@ -45,7 +45,7 @@ class CudaCalcAmoebaGeneralizedKirkwoodForceKernel;
...
@@ -45,7 +45,7 @@ class CudaCalcAmoebaGeneralizedKirkwoodForceKernel;
*/
*/
class
CudaCalcAmoebaBondForceKernel
:
public
CalcAmoebaBondForceKernel
{
class
CudaCalcAmoebaBondForceKernel
:
public
CalcAmoebaBondForceKernel
{
public:
public:
CudaCalcAmoebaBondForceKernel
(
std
::
string
name
,
CudaCalcAmoebaBondForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
const
Platform
&
platform
,
CudaContext
&
cu
,
CudaContext
&
cu
,
const
System
&
system
);
const
System
&
system
);
...
@@ -85,7 +85,7 @@ private:
...
@@ -85,7 +85,7 @@ private:
*/
*/
class
CudaCalcAmoebaAngleForceKernel
:
public
CalcAmoebaAngleForceKernel
{
class
CudaCalcAmoebaAngleForceKernel
:
public
CalcAmoebaAngleForceKernel
{
public:
public:
CudaCalcAmoebaAngleForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
);
CudaCalcAmoebaAngleForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
);
/**
/**
* Initialize the kernel.
* Initialize the kernel.
*
*
...
@@ -122,7 +122,7 @@ private:
...
@@ -122,7 +122,7 @@ private:
*/
*/
class
CudaCalcAmoebaInPlaneAngleForceKernel
:
public
CalcAmoebaInPlaneAngleForceKernel
{
class
CudaCalcAmoebaInPlaneAngleForceKernel
:
public
CalcAmoebaInPlaneAngleForceKernel
{
public:
public:
CudaCalcAmoebaInPlaneAngleForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
);
CudaCalcAmoebaInPlaneAngleForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
);
/**
/**
* Initialize the kernel.
* Initialize the kernel.
*
*
...
@@ -159,7 +159,7 @@ private:
...
@@ -159,7 +159,7 @@ private:
*/
*/
class
CudaCalcAmoebaPiTorsionForceKernel
:
public
CalcAmoebaPiTorsionForceKernel
{
class
CudaCalcAmoebaPiTorsionForceKernel
:
public
CalcAmoebaPiTorsionForceKernel
{
public:
public:
CudaCalcAmoebaPiTorsionForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
);
CudaCalcAmoebaPiTorsionForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
);
/**
/**
* Initialize the kernel.
* Initialize the kernel.
*
*
...
@@ -196,7 +196,7 @@ private:
...
@@ -196,7 +196,7 @@ private:
*/
*/
class
CudaCalcAmoebaStretchBendForceKernel
:
public
CalcAmoebaStretchBendForceKernel
{
class
CudaCalcAmoebaStretchBendForceKernel
:
public
CalcAmoebaStretchBendForceKernel
{
public:
public:
CudaCalcAmoebaStretchBendForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
);
CudaCalcAmoebaStretchBendForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
);
/**
/**
* Initialize the kernel.
* Initialize the kernel.
*
*
...
@@ -234,7 +234,7 @@ private:
...
@@ -234,7 +234,7 @@ private:
*/
*/
class
CudaCalcAmoebaOutOfPlaneBendForceKernel
:
public
CalcAmoebaOutOfPlaneBendForceKernel
{
class
CudaCalcAmoebaOutOfPlaneBendForceKernel
:
public
CalcAmoebaOutOfPlaneBendForceKernel
{
public:
public:
CudaCalcAmoebaOutOfPlaneBendForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
);
CudaCalcAmoebaOutOfPlaneBendForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
);
/**
/**
* Initialize the kernel.
* Initialize the kernel.
*
*
...
@@ -271,7 +271,7 @@ private:
...
@@ -271,7 +271,7 @@ private:
*/
*/
class
CudaCalcAmoebaTorsionTorsionForceKernel
:
public
CalcAmoebaTorsionTorsionForceKernel
{
class
CudaCalcAmoebaTorsionTorsionForceKernel
:
public
CalcAmoebaTorsionTorsionForceKernel
{
public:
public:
CudaCalcAmoebaTorsionTorsionForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
);
CudaCalcAmoebaTorsionTorsionForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
);
/**
/**
* Initialize the kernel.
* Initialize the kernel.
*
*
...
@@ -304,7 +304,7 @@ private:
...
@@ -304,7 +304,7 @@ private:
*/
*/
class
CudaCalcAmoebaMultipoleForceKernel
:
public
CalcAmoebaMultipoleForceKernel
{
class
CudaCalcAmoebaMultipoleForceKernel
:
public
CalcAmoebaMultipoleForceKernel
{
public:
public:
CudaCalcAmoebaMultipoleForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
);
CudaCalcAmoebaMultipoleForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
);
~
CudaCalcAmoebaMultipoleForceKernel
();
~
CudaCalcAmoebaMultipoleForceKernel
();
/**
/**
* Initialize the kernel.
* Initialize the kernel.
...
@@ -466,7 +466,7 @@ private:
...
@@ -466,7 +466,7 @@ private:
*/
*/
class
CudaCalcAmoebaGeneralizedKirkwoodForceKernel
:
public
CalcAmoebaGeneralizedKirkwoodForceKernel
{
class
CudaCalcAmoebaGeneralizedKirkwoodForceKernel
:
public
CalcAmoebaGeneralizedKirkwoodForceKernel
{
public:
public:
CudaCalcAmoebaGeneralizedKirkwoodForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
);
CudaCalcAmoebaGeneralizedKirkwoodForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
);
/**
/**
* Initialize the kernel.
* Initialize the kernel.
*
*
...
@@ -541,7 +541,7 @@ private:
...
@@ -541,7 +541,7 @@ private:
*/
*/
class
CudaCalcAmoebaVdwForceKernel
:
public
CalcAmoebaVdwForceKernel
{
class
CudaCalcAmoebaVdwForceKernel
:
public
CalcAmoebaVdwForceKernel
{
public:
public:
CudaCalcAmoebaVdwForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
);
CudaCalcAmoebaVdwForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
);
~
CudaCalcAmoebaVdwForceKernel
();
~
CudaCalcAmoebaVdwForceKernel
();
/**
/**
* Initialize the kernel.
* Initialize the kernel.
...
@@ -598,7 +598,7 @@ private:
...
@@ -598,7 +598,7 @@ private:
*/
*/
class
CudaCalcAmoebaWcaDispersionForceKernel
:
public
CalcAmoebaWcaDispersionForceKernel
{
class
CudaCalcAmoebaWcaDispersionForceKernel
:
public
CalcAmoebaWcaDispersionForceKernel
{
public:
public:
CudaCalcAmoebaWcaDispersionForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
);
CudaCalcAmoebaWcaDispersionForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
);
/**
/**
* Initialize the kernel.
* Initialize the kernel.
*
*
...
@@ -636,7 +636,7 @@ private:
...
@@ -636,7 +636,7 @@ private:
*/
*/
class
CudaCalcHippoNonbondedForceKernel
:
public
CalcHippoNonbondedForceKernel
{
class
CudaCalcHippoNonbondedForceKernel
:
public
CalcHippoNonbondedForceKernel
{
public:
public:
CudaCalcHippoNonbondedForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
);
CudaCalcHippoNonbondedForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
CudaContext
&
cu
,
const
System
&
system
);
~
CudaCalcHippoNonbondedForceKernel
();
~
CudaCalcHippoNonbondedForceKernel
();
/**
/**
* Initialize the kernel.
* Initialize the kernel.
...
...
plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaMultipoleForce.cpp
View file @
035d5188
...
@@ -880,7 +880,7 @@ static void testQuadrupoleValidation() {
...
@@ -880,7 +880,7 @@ static void testQuadrupoleValidation() {
static
void
setupAndGetForcesEnergyMultipoleIonsAndWater
(
AmoebaMultipoleForce
::
NonbondedMethod
nonbondedMethod
,
static
void
setupAndGetForcesEnergyMultipoleIonsAndWater
(
AmoebaMultipoleForce
::
NonbondedMethod
nonbondedMethod
,
AmoebaMultipoleForce
::
PolarizationType
polarizationType
,
AmoebaMultipoleForce
::
PolarizationType
polarizationType
,
double
cutoff
,
int
inputPmeGridDimension
,
std
::
string
testName
,
double
cutoff
,
int
inputPmeGridDimension
,
const
std
::
string
&
testName
,
std
::
vector
<
Vec3
>&
forces
,
double
&
energy
)
{
std
::
vector
<
Vec3
>&
forces
,
double
&
energy
)
{
// beginning of Multipole setup
// beginning of Multipole setup
...
...
plugins/amoeba/platforms/reference/src/AmoebaReferenceKernels.cpp
View file @
035d5188
...
@@ -83,7 +83,7 @@ static Vec3* extractBoxVectors(ContextImpl& context) {
...
@@ -83,7 +83,7 @@ static Vec3* extractBoxVectors(ContextImpl& context) {
// ***************************************************************************
// ***************************************************************************
ReferenceCalcAmoebaBondForceKernel
::
ReferenceCalcAmoebaBondForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
const
System
&
system
)
:
ReferenceCalcAmoebaBondForceKernel
::
ReferenceCalcAmoebaBondForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
const
System
&
system
)
:
CalcAmoebaBondForceKernel
(
name
,
platform
),
system
(
system
)
{
CalcAmoebaBondForceKernel
(
name
,
platform
),
system
(
system
)
{
}
}
...
@@ -140,7 +140,7 @@ void ReferenceCalcAmoebaBondForceKernel::copyParametersToContext(ContextImpl& co
...
@@ -140,7 +140,7 @@ void ReferenceCalcAmoebaBondForceKernel::copyParametersToContext(ContextImpl& co
// ***************************************************************************
// ***************************************************************************
ReferenceCalcAmoebaAngleForceKernel
::
ReferenceCalcAmoebaAngleForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
const
System
&
system
)
:
ReferenceCalcAmoebaAngleForceKernel
::
ReferenceCalcAmoebaAngleForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
const
System
&
system
)
:
CalcAmoebaAngleForceKernel
(
name
,
platform
),
system
(
system
)
{
CalcAmoebaAngleForceKernel
(
name
,
platform
),
system
(
system
)
{
}
}
...
@@ -196,7 +196,7 @@ void ReferenceCalcAmoebaAngleForceKernel::copyParametersToContext(ContextImpl& c
...
@@ -196,7 +196,7 @@ void ReferenceCalcAmoebaAngleForceKernel::copyParametersToContext(ContextImpl& c
}
}
}
}
ReferenceCalcAmoebaInPlaneAngleForceKernel
::
ReferenceCalcAmoebaInPlaneAngleForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
const
System
&
system
)
:
ReferenceCalcAmoebaInPlaneAngleForceKernel
::
ReferenceCalcAmoebaInPlaneAngleForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
const
System
&
system
)
:
CalcAmoebaInPlaneAngleForceKernel
(
name
,
platform
),
system
(
system
)
{
CalcAmoebaInPlaneAngleForceKernel
(
name
,
platform
),
system
(
system
)
{
}
}
...
@@ -254,7 +254,7 @@ void ReferenceCalcAmoebaInPlaneAngleForceKernel::copyParametersToContext(Context
...
@@ -254,7 +254,7 @@ void ReferenceCalcAmoebaInPlaneAngleForceKernel::copyParametersToContext(Context
}
}
}
}
ReferenceCalcAmoebaPiTorsionForceKernel
::
ReferenceCalcAmoebaPiTorsionForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
const
System
&
system
)
:
ReferenceCalcAmoebaPiTorsionForceKernel
::
ReferenceCalcAmoebaPiTorsionForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
const
System
&
system
)
:
CalcAmoebaPiTorsionForceKernel
(
name
,
platform
),
system
(
system
)
{
CalcAmoebaPiTorsionForceKernel
(
name
,
platform
),
system
(
system
)
{
}
}
...
@@ -309,7 +309,7 @@ void ReferenceCalcAmoebaPiTorsionForceKernel::copyParametersToContext(ContextImp
...
@@ -309,7 +309,7 @@ void ReferenceCalcAmoebaPiTorsionForceKernel::copyParametersToContext(ContextImp
}
}
}
}
ReferenceCalcAmoebaStretchBendForceKernel
::
ReferenceCalcAmoebaStretchBendForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
const
System
&
system
)
:
ReferenceCalcAmoebaStretchBendForceKernel
::
ReferenceCalcAmoebaStretchBendForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
const
System
&
system
)
:
CalcAmoebaStretchBendForceKernel
(
name
,
platform
),
system
(
system
)
{
CalcAmoebaStretchBendForceKernel
(
name
,
platform
),
system
(
system
)
{
}
}
...
@@ -367,7 +367,7 @@ void ReferenceCalcAmoebaStretchBendForceKernel::copyParametersToContext(ContextI
...
@@ -367,7 +367,7 @@ void ReferenceCalcAmoebaStretchBendForceKernel::copyParametersToContext(ContextI
}
}
}
}
ReferenceCalcAmoebaOutOfPlaneBendForceKernel
::
ReferenceCalcAmoebaOutOfPlaneBendForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
const
System
&
system
)
:
ReferenceCalcAmoebaOutOfPlaneBendForceKernel
::
ReferenceCalcAmoebaOutOfPlaneBendForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
const
System
&
system
)
:
CalcAmoebaOutOfPlaneBendForceKernel
(
name
,
platform
),
system
(
system
)
{
CalcAmoebaOutOfPlaneBendForceKernel
(
name
,
platform
),
system
(
system
)
{
}
}
...
@@ -428,7 +428,7 @@ void ReferenceCalcAmoebaOutOfPlaneBendForceKernel::copyParametersToContext(Conte
...
@@ -428,7 +428,7 @@ void ReferenceCalcAmoebaOutOfPlaneBendForceKernel::copyParametersToContext(Conte
}
}
}
}
ReferenceCalcAmoebaTorsionTorsionForceKernel
::
ReferenceCalcAmoebaTorsionTorsionForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
const
System
&
system
)
:
ReferenceCalcAmoebaTorsionTorsionForceKernel
::
ReferenceCalcAmoebaTorsionTorsionForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
const
System
&
system
)
:
CalcAmoebaTorsionTorsionForceKernel
(
name
,
platform
),
system
(
system
)
{
CalcAmoebaTorsionTorsionForceKernel
(
name
,
platform
),
system
(
system
)
{
}
}
...
@@ -510,7 +510,7 @@ double ReferenceCalcAmoebaTorsionTorsionForceKernel::execute(ContextImpl& contex
...
@@ -510,7 +510,7 @@ double ReferenceCalcAmoebaTorsionTorsionForceKernel::execute(ContextImpl& contex
* AmoebaMultipole *
* AmoebaMultipole *
* -------------------------------------------------------------------------- */
* -------------------------------------------------------------------------- */
ReferenceCalcAmoebaMultipoleForceKernel
::
ReferenceCalcAmoebaMultipoleForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
const
System
&
system
)
:
ReferenceCalcAmoebaMultipoleForceKernel
::
ReferenceCalcAmoebaMultipoleForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
const
System
&
system
)
:
CalcAmoebaMultipoleForceKernel
(
name
,
platform
),
system
(
system
),
numMultipoles
(
0
),
mutualInducedMaxIterations
(
60
),
mutualInducedTargetEpsilon
(
1.0e-03
),
CalcAmoebaMultipoleForceKernel
(
name
,
platform
),
system
(
system
),
numMultipoles
(
0
),
mutualInducedMaxIterations
(
60
),
mutualInducedTargetEpsilon
(
1.0e-03
),
usePme
(
false
),
alphaEwald
(
0.0
),
cutoffDistance
(
1.0
)
{
usePme
(
false
),
alphaEwald
(
0.0
),
cutoffDistance
(
1.0
)
{
...
@@ -871,7 +871,7 @@ void ReferenceCalcAmoebaMultipoleForceKernel::getPMEParameters(double& alpha, in
...
@@ -871,7 +871,7 @@ void ReferenceCalcAmoebaMultipoleForceKernel::getPMEParameters(double& alpha, in
* AmoebaGeneralizedKirkwood *
* AmoebaGeneralizedKirkwood *
* -------------------------------------------------------------------------- */
* -------------------------------------------------------------------------- */
ReferenceCalcAmoebaGeneralizedKirkwoodForceKernel
::
ReferenceCalcAmoebaGeneralizedKirkwoodForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
const
System
&
system
)
:
ReferenceCalcAmoebaGeneralizedKirkwoodForceKernel
::
ReferenceCalcAmoebaGeneralizedKirkwoodForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
const
System
&
system
)
:
CalcAmoebaGeneralizedKirkwoodForceKernel
(
name
,
platform
),
system
(
system
)
{
CalcAmoebaGeneralizedKirkwoodForceKernel
(
name
,
platform
),
system
(
system
)
{
}
}
...
@@ -992,7 +992,7 @@ void ReferenceCalcAmoebaGeneralizedKirkwoodForceKernel::copyParametersToContext(
...
@@ -992,7 +992,7 @@ void ReferenceCalcAmoebaGeneralizedKirkwoodForceKernel::copyParametersToContext(
}
}
}
}
ReferenceCalcAmoebaVdwForceKernel
::
ReferenceCalcAmoebaVdwForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
const
System
&
system
)
:
ReferenceCalcAmoebaVdwForceKernel
::
ReferenceCalcAmoebaVdwForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
const
System
&
system
)
:
CalcAmoebaVdwForceKernel
(
name
,
platform
),
system
(
system
)
{
CalcAmoebaVdwForceKernel
(
name
,
platform
),
system
(
system
)
{
useCutoff
=
0
;
useCutoff
=
0
;
usePBC
=
0
;
usePBC
=
0
;
...
@@ -1113,7 +1113,7 @@ void ReferenceCalcAmoebaVdwForceKernel::copyParametersToContext(ContextImpl& con
...
@@ -1113,7 +1113,7 @@ void ReferenceCalcAmoebaVdwForceKernel::copyParametersToContext(ContextImpl& con
* AmoebaWcaDispersion *
* AmoebaWcaDispersion *
* -------------------------------------------------------------------------- */
* -------------------------------------------------------------------------- */
ReferenceCalcAmoebaWcaDispersionForceKernel
::
ReferenceCalcAmoebaWcaDispersionForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
const
System
&
system
)
:
ReferenceCalcAmoebaWcaDispersionForceKernel
::
ReferenceCalcAmoebaWcaDispersionForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
const
System
&
system
)
:
CalcAmoebaWcaDispersionForceKernel
(
name
,
platform
),
system
(
system
)
{
CalcAmoebaWcaDispersionForceKernel
(
name
,
platform
),
system
(
system
)
{
}
}
...
@@ -1176,7 +1176,7 @@ void ReferenceCalcAmoebaWcaDispersionForceKernel::copyParametersToContext(Contex
...
@@ -1176,7 +1176,7 @@ void ReferenceCalcAmoebaWcaDispersionForceKernel::copyParametersToContext(Contex
* HippoNonbonded *
* HippoNonbonded *
* -------------------------------------------------------------------------- */
* -------------------------------------------------------------------------- */
ReferenceCalcHippoNonbondedForceKernel
::
ReferenceCalcHippoNonbondedForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
const
System
&
system
)
:
ReferenceCalcHippoNonbondedForceKernel
::
ReferenceCalcHippoNonbondedForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
const
System
&
system
)
:
CalcHippoNonbondedForceKernel
(
name
,
platform
),
ixn
(
NULL
)
{
CalcHippoNonbondedForceKernel
(
name
,
platform
),
ixn
(
NULL
)
{
}
}
...
...
plugins/amoeba/platforms/reference/src/AmoebaReferenceKernels.h
View file @
035d5188
...
@@ -43,7 +43,7 @@ namespace OpenMM {
...
@@ -43,7 +43,7 @@ namespace OpenMM {
*/
*/
class
ReferenceCalcAmoebaBondForceKernel
:
public
CalcAmoebaBondForceKernel
{
class
ReferenceCalcAmoebaBondForceKernel
:
public
CalcAmoebaBondForceKernel
{
public:
public:
ReferenceCalcAmoebaBondForceKernel
(
std
::
string
name
,
ReferenceCalcAmoebaBondForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
const
Platform
&
platform
,
const
System
&
system
);
const
System
&
system
);
~
ReferenceCalcAmoebaBondForceKernel
();
~
ReferenceCalcAmoebaBondForceKernel
();
...
@@ -87,7 +87,7 @@ private:
...
@@ -87,7 +87,7 @@ private:
*/
*/
class
ReferenceCalcAmoebaAngleForceKernel
:
public
CalcAmoebaAngleForceKernel
{
class
ReferenceCalcAmoebaAngleForceKernel
:
public
CalcAmoebaAngleForceKernel
{
public:
public:
ReferenceCalcAmoebaAngleForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
const
System
&
system
);
ReferenceCalcAmoebaAngleForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
const
System
&
system
);
~
ReferenceCalcAmoebaAngleForceKernel
();
~
ReferenceCalcAmoebaAngleForceKernel
();
/**
/**
* Initialize the kernel.
* Initialize the kernel.
...
@@ -132,7 +132,7 @@ private:
...
@@ -132,7 +132,7 @@ private:
*/
*/
class
ReferenceCalcAmoebaInPlaneAngleForceKernel
:
public
CalcAmoebaInPlaneAngleForceKernel
{
class
ReferenceCalcAmoebaInPlaneAngleForceKernel
:
public
CalcAmoebaInPlaneAngleForceKernel
{
public:
public:
ReferenceCalcAmoebaInPlaneAngleForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
const
System
&
system
);
ReferenceCalcAmoebaInPlaneAngleForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
const
System
&
system
);
~
ReferenceCalcAmoebaInPlaneAngleForceKernel
();
~
ReferenceCalcAmoebaInPlaneAngleForceKernel
();
/**
/**
* Initialize the kernel.
* Initialize the kernel.
...
@@ -178,7 +178,7 @@ private:
...
@@ -178,7 +178,7 @@ private:
*/
*/
class
ReferenceCalcAmoebaPiTorsionForceKernel
:
public
CalcAmoebaPiTorsionForceKernel
{
class
ReferenceCalcAmoebaPiTorsionForceKernel
:
public
CalcAmoebaPiTorsionForceKernel
{
public:
public:
ReferenceCalcAmoebaPiTorsionForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
const
System
&
system
);
ReferenceCalcAmoebaPiTorsionForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
const
System
&
system
);
~
ReferenceCalcAmoebaPiTorsionForceKernel
();
~
ReferenceCalcAmoebaPiTorsionForceKernel
();
/**
/**
* Initialize the kernel.
* Initialize the kernel.
...
@@ -221,7 +221,7 @@ private:
...
@@ -221,7 +221,7 @@ private:
*/
*/
class
ReferenceCalcAmoebaStretchBendForceKernel
:
public
CalcAmoebaStretchBendForceKernel
{
class
ReferenceCalcAmoebaStretchBendForceKernel
:
public
CalcAmoebaStretchBendForceKernel
{
public:
public:
ReferenceCalcAmoebaStretchBendForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
const
System
&
system
);
ReferenceCalcAmoebaStretchBendForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
const
System
&
system
);
~
ReferenceCalcAmoebaStretchBendForceKernel
();
~
ReferenceCalcAmoebaStretchBendForceKernel
();
/**
/**
* Initialize the kernel.
* Initialize the kernel.
...
@@ -265,7 +265,7 @@ private:
...
@@ -265,7 +265,7 @@ private:
*/
*/
class
ReferenceCalcAmoebaOutOfPlaneBendForceKernel
:
public
CalcAmoebaOutOfPlaneBendForceKernel
{
class
ReferenceCalcAmoebaOutOfPlaneBendForceKernel
:
public
CalcAmoebaOutOfPlaneBendForceKernel
{
public:
public:
ReferenceCalcAmoebaOutOfPlaneBendForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
const
System
&
system
);
ReferenceCalcAmoebaOutOfPlaneBendForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
const
System
&
system
);
~
ReferenceCalcAmoebaOutOfPlaneBendForceKernel
();
~
ReferenceCalcAmoebaOutOfPlaneBendForceKernel
();
/**
/**
* Initialize the kernel.
* Initialize the kernel.
...
@@ -310,7 +310,7 @@ private:
...
@@ -310,7 +310,7 @@ private:
*/
*/
class
ReferenceCalcAmoebaTorsionTorsionForceKernel
:
public
CalcAmoebaTorsionTorsionForceKernel
{
class
ReferenceCalcAmoebaTorsionTorsionForceKernel
:
public
CalcAmoebaTorsionTorsionForceKernel
{
public:
public:
ReferenceCalcAmoebaTorsionTorsionForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
const
System
&
system
);
ReferenceCalcAmoebaTorsionTorsionForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
const
System
&
system
);
~
ReferenceCalcAmoebaTorsionTorsionForceKernel
();
~
ReferenceCalcAmoebaTorsionTorsionForceKernel
();
/**
/**
* Initialize the kernel.
* Initialize the kernel.
...
@@ -350,7 +350,7 @@ private:
...
@@ -350,7 +350,7 @@ private:
*/
*/
class
ReferenceCalcAmoebaMultipoleForceKernel
:
public
CalcAmoebaMultipoleForceKernel
{
class
ReferenceCalcAmoebaMultipoleForceKernel
:
public
CalcAmoebaMultipoleForceKernel
{
public:
public:
ReferenceCalcAmoebaMultipoleForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
const
System
&
system
);
ReferenceCalcAmoebaMultipoleForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
const
System
&
system
);
~
ReferenceCalcAmoebaMultipoleForceKernel
();
~
ReferenceCalcAmoebaMultipoleForceKernel
();
/**
/**
* Initialize the kernel.
* Initialize the kernel.
...
@@ -470,7 +470,7 @@ private:
...
@@ -470,7 +470,7 @@ private:
*/
*/
class
ReferenceCalcAmoebaVdwForceKernel
:
public
CalcAmoebaVdwForceKernel
{
class
ReferenceCalcAmoebaVdwForceKernel
:
public
CalcAmoebaVdwForceKernel
{
public:
public:
ReferenceCalcAmoebaVdwForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
const
System
&
system
);
ReferenceCalcAmoebaVdwForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
const
System
&
system
);
~
ReferenceCalcAmoebaVdwForceKernel
();
~
ReferenceCalcAmoebaVdwForceKernel
();
/**
/**
* Initialize the kernel.
* Initialize the kernel.
...
@@ -521,7 +521,7 @@ private:
...
@@ -521,7 +521,7 @@ private:
*/
*/
class
ReferenceCalcAmoebaWcaDispersionForceKernel
:
public
CalcAmoebaWcaDispersionForceKernel
{
class
ReferenceCalcAmoebaWcaDispersionForceKernel
:
public
CalcAmoebaWcaDispersionForceKernel
{
public:
public:
ReferenceCalcAmoebaWcaDispersionForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
const
System
&
system
);
ReferenceCalcAmoebaWcaDispersionForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
const
System
&
system
);
~
ReferenceCalcAmoebaWcaDispersionForceKernel
();
~
ReferenceCalcAmoebaWcaDispersionForceKernel
();
/**
/**
* Initialize the kernel.
* Initialize the kernel.
...
@@ -568,7 +568,7 @@ private:
...
@@ -568,7 +568,7 @@ private:
*/
*/
class
ReferenceCalcAmoebaGeneralizedKirkwoodForceKernel
:
public
CalcAmoebaGeneralizedKirkwoodForceKernel
{
class
ReferenceCalcAmoebaGeneralizedKirkwoodForceKernel
:
public
CalcAmoebaGeneralizedKirkwoodForceKernel
{
public:
public:
ReferenceCalcAmoebaGeneralizedKirkwoodForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
const
System
&
system
);
ReferenceCalcAmoebaGeneralizedKirkwoodForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
const
System
&
system
);
~
ReferenceCalcAmoebaGeneralizedKirkwoodForceKernel
();
~
ReferenceCalcAmoebaGeneralizedKirkwoodForceKernel
();
/**
/**
* Initialize the kernel.
* Initialize the kernel.
...
@@ -702,7 +702,7 @@ private:
...
@@ -702,7 +702,7 @@ private:
*/
*/
class
ReferenceCalcHippoNonbondedForceKernel
:
public
CalcHippoNonbondedForceKernel
{
class
ReferenceCalcHippoNonbondedForceKernel
:
public
CalcHippoNonbondedForceKernel
{
public:
public:
ReferenceCalcHippoNonbondedForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
const
System
&
system
);
ReferenceCalcHippoNonbondedForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
const
System
&
system
);
~
ReferenceCalcHippoNonbondedForceKernel
();
~
ReferenceCalcHippoNonbondedForceKernel
();
/**
/**
* Initialize the kernel.
* Initialize the kernel.
...
...
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaMultipoleForce.cpp
View file @
035d5188
...
@@ -828,7 +828,7 @@ static void testQuadrupoleValidation() {
...
@@ -828,7 +828,7 @@ static void testQuadrupoleValidation() {
static
void
setupAndGetForcesEnergyMultipoleIonsAndWater
(
AmoebaMultipoleForce
::
NonbondedMethod
nonbondedMethod
,
static
void
setupAndGetForcesEnergyMultipoleIonsAndWater
(
AmoebaMultipoleForce
::
NonbondedMethod
nonbondedMethod
,
AmoebaMultipoleForce
::
PolarizationType
polarizationType
,
AmoebaMultipoleForce
::
PolarizationType
polarizationType
,
double
cutoff
,
int
inputPmeGridDimension
,
std
::
string
testName
,
double
cutoff
,
int
inputPmeGridDimension
,
const
std
::
string
&
testName
,
std
::
vector
<
Vec3
>&
forces
,
double
&
energy
)
{
std
::
vector
<
Vec3
>&
forces
,
double
&
energy
)
{
// beginning of Multipole setup
// beginning of Multipole setup
...
...
plugins/cpupme/src/CpuPmeKernels.h
View file @
035d5188
...
@@ -51,7 +51,7 @@ namespace OpenMM {
...
@@ -51,7 +51,7 @@ namespace OpenMM {
class
OPENMM_EXPORT_PME
CpuCalcPmeReciprocalForceKernel
:
public
CalcPmeReciprocalForceKernel
{
class
OPENMM_EXPORT_PME
CpuCalcPmeReciprocalForceKernel
:
public
CalcPmeReciprocalForceKernel
{
public:
public:
CpuCalcPmeReciprocalForceKernel
(
std
::
string
name
,
const
Platform
&
platform
)
:
CalcPmeReciprocalForceKernel
(
name
,
platform
),
CpuCalcPmeReciprocalForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
)
:
CalcPmeReciprocalForceKernel
(
name
,
platform
),
hasCreatedPlan
(
false
),
isDeleted
(
false
),
realGrid
(
NULL
),
complexGrid
(
NULL
)
{
hasCreatedPlan
(
false
),
isDeleted
(
false
),
realGrid
(
NULL
),
complexGrid
(
NULL
)
{
}
}
/**
/**
...
@@ -144,7 +144,7 @@ private:
...
@@ -144,7 +144,7 @@ private:
class
OPENMM_EXPORT_PME
CpuCalcDispersionPmeReciprocalForceKernel
:
public
CalcDispersionPmeReciprocalForceKernel
{
class
OPENMM_EXPORT_PME
CpuCalcDispersionPmeReciprocalForceKernel
:
public
CalcDispersionPmeReciprocalForceKernel
{
public:
public:
CpuCalcDispersionPmeReciprocalForceKernel
(
std
::
string
name
,
const
Platform
&
platform
)
:
CalcDispersionPmeReciprocalForceKernel
(
name
,
platform
),
CpuCalcDispersionPmeReciprocalForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
)
:
CalcDispersionPmeReciprocalForceKernel
(
name
,
platform
),
hasCreatedPlan
(
false
),
isDeleted
(
false
),
realGrid
(
NULL
),
complexGrid
(
NULL
)
{
hasCreatedPlan
(
false
),
isDeleted
(
false
),
realGrid
(
NULL
),
complexGrid
(
NULL
)
{
}
}
/**
/**
...
...
plugins/cudacompiler/src/CudaCompilerKernels.h
View file @
035d5188
...
@@ -44,7 +44,7 @@ namespace OpenMM {
...
@@ -44,7 +44,7 @@ namespace OpenMM {
*/
*/
class
OPENMM_EXPORT_CUDACOMPILER
CudaRuntimeCompilerKernel
:
public
CudaCompilerKernel
{
class
OPENMM_EXPORT_CUDACOMPILER
CudaRuntimeCompilerKernel
:
public
CudaCompilerKernel
{
public:
public:
CudaRuntimeCompilerKernel
(
std
::
string
name
,
const
Platform
&
platform
)
:
CudaCompilerKernel
(
name
,
platform
)
{
CudaRuntimeCompilerKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
)
:
CudaCompilerKernel
(
name
,
platform
)
{
}
}
/**
/**
* Compile a kernel to PTX.
* Compile a kernel to PTX.
...
...
plugins/drude/platforms/cuda/src/CudaDrudeKernels.h
View file @
035d5188
...
@@ -44,7 +44,7 @@ namespace OpenMM {
...
@@ -44,7 +44,7 @@ namespace OpenMM {
*/
*/
class
CudaCalcDrudeForceKernel
:
public
CalcDrudeForceKernel
{
class
CudaCalcDrudeForceKernel
:
public
CalcDrudeForceKernel
{
public:
public:
CudaCalcDrudeForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
CudaContext
&
cu
)
:
CudaCalcDrudeForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
CudaContext
&
cu
)
:
CalcDrudeForceKernel
(
name
,
platform
),
cu
(
cu
)
{
CalcDrudeForceKernel
(
name
,
platform
),
cu
(
cu
)
{
}
}
/**
/**
...
@@ -81,7 +81,7 @@ private:
...
@@ -81,7 +81,7 @@ private:
*/
*/
class
CudaIntegrateDrudeLangevinStepKernel
:
public
IntegrateDrudeLangevinStepKernel
{
class
CudaIntegrateDrudeLangevinStepKernel
:
public
IntegrateDrudeLangevinStepKernel
{
public:
public:
CudaIntegrateDrudeLangevinStepKernel
(
std
::
string
name
,
const
Platform
&
platform
,
CudaContext
&
cu
)
:
CudaIntegrateDrudeLangevinStepKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
CudaContext
&
cu
)
:
IntegrateDrudeLangevinStepKernel
(
name
,
platform
),
cu
(
cu
)
{
IntegrateDrudeLangevinStepKernel
(
name
,
platform
),
cu
(
cu
)
{
}
}
/**
/**
...
@@ -119,7 +119,7 @@ private:
...
@@ -119,7 +119,7 @@ private:
*/
*/
class
CudaIntegrateDrudeSCFStepKernel
:
public
IntegrateDrudeSCFStepKernel
{
class
CudaIntegrateDrudeSCFStepKernel
:
public
IntegrateDrudeSCFStepKernel
{
public:
public:
CudaIntegrateDrudeSCFStepKernel
(
std
::
string
name
,
const
Platform
&
platform
,
CudaContext
&
cu
)
:
CudaIntegrateDrudeSCFStepKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
CudaContext
&
cu
)
:
IntegrateDrudeSCFStepKernel
(
name
,
platform
),
cu
(
cu
),
minimizerPos
(
NULL
)
{
IntegrateDrudeSCFStepKernel
(
name
,
platform
),
cu
(
cu
),
minimizerPos
(
NULL
)
{
}
}
~
CudaIntegrateDrudeSCFStepKernel
();
~
CudaIntegrateDrudeSCFStepKernel
();
...
...
plugins/drude/platforms/opencl/src/OpenCLDrudeKernels.h
View file @
035d5188
...
@@ -44,7 +44,7 @@ namespace OpenMM {
...
@@ -44,7 +44,7 @@ namespace OpenMM {
*/
*/
class
OpenCLCalcDrudeForceKernel
:
public
CalcDrudeForceKernel
{
class
OpenCLCalcDrudeForceKernel
:
public
CalcDrudeForceKernel
{
public:
public:
OpenCLCalcDrudeForceKernel
(
std
::
string
name
,
const
Platform
&
platform
,
OpenCLContext
&
cl
)
:
OpenCLCalcDrudeForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
OpenCLContext
&
cl
)
:
CalcDrudeForceKernel
(
name
,
platform
),
cl
(
cl
)
{
CalcDrudeForceKernel
(
name
,
platform
),
cl
(
cl
)
{
}
}
/**
/**
...
@@ -81,7 +81,7 @@ private:
...
@@ -81,7 +81,7 @@ private:
*/
*/
class
OpenCLIntegrateDrudeLangevinStepKernel
:
public
IntegrateDrudeLangevinStepKernel
{
class
OpenCLIntegrateDrudeLangevinStepKernel
:
public
IntegrateDrudeLangevinStepKernel
{
public:
public:
OpenCLIntegrateDrudeLangevinStepKernel
(
std
::
string
name
,
const
Platform
&
platform
,
OpenCLContext
&
cl
)
:
OpenCLIntegrateDrudeLangevinStepKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
OpenCLContext
&
cl
)
:
IntegrateDrudeLangevinStepKernel
(
name
,
platform
),
cl
(
cl
),
hasInitializedKernels
(
false
)
{
IntegrateDrudeLangevinStepKernel
(
name
,
platform
),
cl
(
cl
),
hasInitializedKernels
(
false
)
{
}
}
/**
/**
...
@@ -120,7 +120,7 @@ private:
...
@@ -120,7 +120,7 @@ private:
*/
*/
class
OpenCLIntegrateDrudeSCFStepKernel
:
public
IntegrateDrudeSCFStepKernel
{
class
OpenCLIntegrateDrudeSCFStepKernel
:
public
IntegrateDrudeSCFStepKernel
{
public:
public:
OpenCLIntegrateDrudeSCFStepKernel
(
std
::
string
name
,
const
Platform
&
platform
,
OpenCLContext
&
cl
)
:
OpenCLIntegrateDrudeSCFStepKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
OpenCLContext
&
cl
)
:
IntegrateDrudeSCFStepKernel
(
name
,
platform
),
cl
(
cl
),
hasInitializedKernels
(
false
),
minimizerPos
(
NULL
)
{
IntegrateDrudeSCFStepKernel
(
name
,
platform
),
cl
(
cl
),
hasInitializedKernels
(
false
),
minimizerPos
(
NULL
)
{
}
}
~
OpenCLIntegrateDrudeSCFStepKernel
();
~
OpenCLIntegrateDrudeSCFStepKernel
();
...
...
plugins/drude/platforms/reference/src/ReferenceDrudeKernels.h
View file @
035d5188
...
@@ -48,7 +48,7 @@ namespace OpenMM {
...
@@ -48,7 +48,7 @@ namespace OpenMM {
*/
*/
class
ReferenceCalcDrudeForceKernel
:
public
CalcDrudeForceKernel
{
class
ReferenceCalcDrudeForceKernel
:
public
CalcDrudeForceKernel
{
public:
public:
ReferenceCalcDrudeForceKernel
(
std
::
string
name
,
const
Platform
&
platform
)
:
CalcDrudeForceKernel
(
name
,
platform
)
{
ReferenceCalcDrudeForceKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
)
:
CalcDrudeForceKernel
(
name
,
platform
)
{
}
}
/**
/**
* Initialize the kernel.
* Initialize the kernel.
...
@@ -85,7 +85,7 @@ private:
...
@@ -85,7 +85,7 @@ private:
*/
*/
class
ReferenceIntegrateDrudeLangevinStepKernel
:
public
IntegrateDrudeLangevinStepKernel
{
class
ReferenceIntegrateDrudeLangevinStepKernel
:
public
IntegrateDrudeLangevinStepKernel
{
public:
public:
ReferenceIntegrateDrudeLangevinStepKernel
(
std
::
string
name
,
const
Platform
&
platform
,
ReferencePlatform
::
PlatformData
&
data
)
:
ReferenceIntegrateDrudeLangevinStepKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
ReferencePlatform
::
PlatformData
&
data
)
:
IntegrateDrudeLangevinStepKernel
(
name
,
platform
),
data
(
data
)
{
IntegrateDrudeLangevinStepKernel
(
name
,
platform
),
data
(
data
)
{
}
}
~
ReferenceIntegrateDrudeLangevinStepKernel
();
~
ReferenceIntegrateDrudeLangevinStepKernel
();
...
@@ -126,7 +126,7 @@ private:
...
@@ -126,7 +126,7 @@ private:
*/
*/
class
ReferenceIntegrateDrudeSCFStepKernel
:
public
IntegrateDrudeSCFStepKernel
{
class
ReferenceIntegrateDrudeSCFStepKernel
:
public
IntegrateDrudeSCFStepKernel
{
public:
public:
ReferenceIntegrateDrudeSCFStepKernel
(
std
::
string
name
,
const
Platform
&
platform
,
ReferencePlatform
::
PlatformData
&
data
)
:
ReferenceIntegrateDrudeSCFStepKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
ReferencePlatform
::
PlatformData
&
data
)
:
IntegrateDrudeSCFStepKernel
(
name
,
platform
),
data
(
data
),
minimizerPos
(
NULL
)
{
IntegrateDrudeSCFStepKernel
(
name
,
platform
),
data
(
data
),
minimizerPos
(
NULL
)
{
}
}
~
ReferenceIntegrateDrudeSCFStepKernel
();
~
ReferenceIntegrateDrudeSCFStepKernel
();
...
...
plugins/rpmd/platforms/cuda/src/CudaRpmdKernels.h
View file @
035d5188
...
@@ -45,7 +45,7 @@ namespace OpenMM {
...
@@ -45,7 +45,7 @@ namespace OpenMM {
*/
*/
class
CudaIntegrateRPMDStepKernel
:
public
IntegrateRPMDStepKernel
{
class
CudaIntegrateRPMDStepKernel
:
public
IntegrateRPMDStepKernel
{
public:
public:
CudaIntegrateRPMDStepKernel
(
std
::
string
name
,
const
Platform
&
platform
,
CudaContext
&
cu
)
:
CudaIntegrateRPMDStepKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
CudaContext
&
cu
)
:
IntegrateRPMDStepKernel
(
name
,
platform
),
cu
(
cu
)
{
IntegrateRPMDStepKernel
(
name
,
platform
),
cu
(
cu
)
{
}
}
/**
/**
...
...
plugins/rpmd/platforms/opencl/src/OpenCLRpmdKernels.h
View file @
035d5188
...
@@ -44,7 +44,7 @@ namespace OpenMM {
...
@@ -44,7 +44,7 @@ namespace OpenMM {
*/
*/
class
OpenCLIntegrateRPMDStepKernel
:
public
IntegrateRPMDStepKernel
{
class
OpenCLIntegrateRPMDStepKernel
:
public
IntegrateRPMDStepKernel
{
public:
public:
OpenCLIntegrateRPMDStepKernel
(
std
::
string
name
,
const
Platform
&
platform
,
OpenCLContext
&
cl
)
:
OpenCLIntegrateRPMDStepKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
,
OpenCLContext
&
cl
)
:
IntegrateRPMDStepKernel
(
name
,
platform
),
cl
(
cl
),
hasInitializedKernel
(
false
)
{
IntegrateRPMDStepKernel
(
name
,
platform
),
cl
(
cl
),
hasInitializedKernel
(
false
)
{
}
}
/**
/**
...
...
plugins/rpmd/platforms/reference/src/ReferenceRpmdKernels.h
View file @
035d5188
...
@@ -45,7 +45,7 @@ namespace OpenMM {
...
@@ -45,7 +45,7 @@ namespace OpenMM {
*/
*/
class
ReferenceIntegrateRPMDStepKernel
:
public
IntegrateRPMDStepKernel
{
class
ReferenceIntegrateRPMDStepKernel
:
public
IntegrateRPMDStepKernel
{
public:
public:
ReferenceIntegrateRPMDStepKernel
(
std
::
string
name
,
const
Platform
&
platform
)
:
ReferenceIntegrateRPMDStepKernel
(
const
std
::
string
&
name
,
const
Platform
&
platform
)
:
IntegrateRPMDStepKernel
(
name
,
platform
),
fft
(
NULL
)
{
IntegrateRPMDStepKernel
(
name
,
platform
),
fft
(
NULL
)
{
}
}
~
ReferenceIntegrateRPMDStepKernel
();
~
ReferenceIntegrateRPMDStepKernel
();
...
...
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