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tsoc
openmm
Commits
a39126ab
"platforms/reference/tests/TestReferenceRGForce.cpp" did not exist on "85da5e0f9018719e95350c76b483a2160c84d9d3"
Commit
a39126ab
authored
Jan 06, 2010
by
Peter Eastman
Browse files
Fixed compilation warnings under Windows
parent
53539843
Changes
4
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Showing
4 changed files
with
41 additions
and
41 deletions
+41
-41
platforms/cuda/src/CudaKernels.cpp
platforms/cuda/src/CudaKernels.cpp
+9
-9
platforms/cuda/src/kernels/bbsort.cu
platforms/cuda/src/kernels/bbsort.cu
+2
-2
platforms/cuda/src/kernels/gpu.cpp
platforms/cuda/src/kernels/gpu.cpp
+29
-29
platforms/cuda/src/kernels/kCalculatePME.cu
platforms/cuda/src/kernels/kCalculatePME.cu
+1
-1
No files found.
platforms/cuda/src/CudaKernels.cpp
View file @
a39126ab
...
@@ -130,12 +130,12 @@ void CudaUpdateStateDataKernel::setPositions(ContextImpl& context, const std::ve
...
@@ -130,12 +130,12 @@ void CudaUpdateStateDataKernel::setPositions(ContextImpl& context, const std::ve
for
(
int
i
=
0
;
i
<
numParticles
;
++
i
)
{
for
(
int
i
=
0
;
i
<
numParticles
;
++
i
)
{
float4
&
pos
=
(
*
gpu
->
psPosq4
)[
i
];
float4
&
pos
=
(
*
gpu
->
psPosq4
)[
i
];
const
Vec3
&
p
=
positions
[
order
[
i
]];
const
Vec3
&
p
=
positions
[
order
[
i
]];
pos
.
x
=
p
[
0
];
pos
.
x
=
(
float
)
p
[
0
];
pos
.
y
=
p
[
1
];
pos
.
y
=
(
float
)
p
[
1
];
pos
.
z
=
p
[
2
];
pos
.
z
=
(
float
)
p
[
2
];
}
}
gpu
->
psPosq4
->
Upload
();
gpu
->
psPosq4
->
Upload
();
for
(
int
i
=
0
;
i
<
gpu
->
posCellOffsets
.
size
();
i
++
)
for
(
int
i
=
0
;
i
<
(
int
)
gpu
->
posCellOffsets
.
size
();
i
++
)
gpu
->
posCellOffsets
[
i
]
=
make_int3
(
0
,
0
,
0
);
gpu
->
posCellOffsets
[
i
]
=
make_int3
(
0
,
0
,
0
);
}
}
...
@@ -158,9 +158,9 @@ void CudaUpdateStateDataKernel::setVelocities(ContextImpl& context, const std::v
...
@@ -158,9 +158,9 @@ void CudaUpdateStateDataKernel::setVelocities(ContextImpl& context, const std::v
for
(
int
i
=
0
;
i
<
numParticles
;
++
i
)
{
for
(
int
i
=
0
;
i
<
numParticles
;
++
i
)
{
float4
&
vel
=
(
*
gpu
->
psVelm4
)[
i
];
float4
&
vel
=
(
*
gpu
->
psVelm4
)[
i
];
const
Vec3
&
v
=
velocities
[
order
[
i
]];
const
Vec3
&
v
=
velocities
[
order
[
i
]];
vel
.
x
=
v
[
0
];
vel
.
x
=
(
float
)
v
[
0
];
vel
.
y
=
v
[
1
];
vel
.
y
=
(
float
)
v
[
1
];
vel
.
z
=
v
[
2
];
vel
.
z
=
(
float
)
v
[
2
];
}
}
gpu
->
psVelm4
->
Upload
();
gpu
->
psVelm4
->
Upload
();
}
}
...
@@ -392,7 +392,7 @@ void CudaCalcNonbondedForceKernel::initialize(const System& system, const Nonbon
...
@@ -392,7 +392,7 @@ void CudaCalcNonbondedForceKernel::initialize(const System& system, const Nonbon
gpuSetPeriodicBoxSize
(
gpu
,
(
float
)
boxVectors
[
0
][
0
],
(
float
)
boxVectors
[
1
][
1
],
(
float
)
boxVectors
[
2
][
2
]);
gpuSetPeriodicBoxSize
(
gpu
,
(
float
)
boxVectors
[
0
][
0
],
(
float
)
boxVectors
[
1
][
1
],
(
float
)
boxVectors
[
2
][
2
]);
CudaNonbondedMethod
method
=
NO_CUTOFF
;
CudaNonbondedMethod
method
=
NO_CUTOFF
;
if
(
force
.
getNonbondedMethod
()
!=
NonbondedForce
::
NoCutoff
)
{
if
(
force
.
getNonbondedMethod
()
!=
NonbondedForce
::
NoCutoff
)
{
gpuSetNonbondedCutoff
(
gpu
,
(
float
)
force
.
getCutoffDistance
(),
force
.
getReactionFieldDielectric
());
gpuSetNonbondedCutoff
(
gpu
,
(
float
)
force
.
getCutoffDistance
(),
(
float
)
force
.
getReactionFieldDielectric
());
method
=
CUTOFF
;
method
=
CUTOFF
;
}
}
if
(
force
.
getNonbondedMethod
()
==
NonbondedForce
::
CutoffPeriodic
)
{
if
(
force
.
getNonbondedMethod
()
==
NonbondedForce
::
CutoffPeriodic
)
{
...
@@ -576,7 +576,7 @@ void CudaCalcGBVIForceKernel::initialize(const System& system, const GBVIForce&
...
@@ -576,7 +576,7 @@ void CudaCalcGBVIForceKernel::initialize(const System& system, const GBVIForce&
vector
<
float
>
gammas
(
numParticles
);
vector
<
float
>
gammas
(
numParticles
);
for
(
int
i
=
0
;
i
<
numParticles
;
i
++
)
{
for
(
int
i
=
0
;
i
<
numParticles
;
i
++
)
{
double
charge
,
particleRadius
,
gamma
,
bornRadiusScaleFactor
;
double
charge
,
particleRadius
,
gamma
;
force
.
getParticleParameters
(
i
,
charge
,
particleRadius
,
gamma
);
force
.
getParticleParameters
(
i
,
charge
,
particleRadius
,
gamma
);
particle
[
i
]
=
i
;
particle
[
i
]
=
i
;
radius
[
i
]
=
(
float
)
particleRadius
;
radius
[
i
]
=
(
float
)
particleRadius
;
...
...
platforms/cuda/src/kernels/bbsort.cu
View file @
a39126ab
...
@@ -189,8 +189,8 @@ void bbSortBody(T* dData,int size,int listOrder/*,float sliceStep,int sliceSize,
...
@@ -189,8 +189,8 @@ void bbSortBody(T* dData,int size,int listOrder/*,float sliceStep,int sliceSize,
evaluateDisorder
(
dData
,
size
,
maxValue
,
minValue
,
listOrder
);
evaluateDisorder
(
dData
,
size
,
maxValue
,
minValue
,
listOrder
);
}
}
float
sliceStep
=
(
50.0
*
((
double
)(
maxValue
-
minValue
)
/
(
double
)
size
));
float
sliceStep
=
(
float
)
(
50.0
*
((
double
)(
maxValue
-
minValue
)
/
(
double
)
size
));
int
sliceSize
=
(
maxValue
-
minValue
)
/
sliceStep
+
10
;
int
sliceSize
=
(
int
)
(
(
maxValue
-
minValue
)
/
sliceStep
+
10
)
;
int
blockCount
;
int
blockCount
;
...
...
platforms/cuda/src/kernels/gpu.cpp
View file @
a39126ab
...
@@ -148,14 +148,14 @@ static Expression<SIZE> createExpression(gpuContext gpu, const string& expressio
...
@@ -148,14 +148,14 @@ static Expression<SIZE> createExpression(gpuContext gpu, const string& expressio
throw
OpenMMException
(
"Expression contains too many operations: "
+
expression
);
throw
OpenMMException
(
"Expression contains too many operations: "
+
expression
);
exp
.
length
=
program
.
getNumOperations
();
exp
.
length
=
program
.
getNumOperations
();
exp
.
stackSize
=
program
.
getStackSize
();
exp
.
stackSize
=
program
.
getStackSize
();
if
(
exp
.
stackSize
>
maxStackSize
)
if
(
exp
.
stackSize
>
(
int
)
maxStackSize
)
maxStackSize
=
exp
.
stackSize
;
maxStackSize
=
exp
.
stackSize
;
for
(
int
i
=
0
;
i
<
program
.
getNumOperations
();
i
++
)
{
for
(
int
i
=
0
;
i
<
program
.
getNumOperations
();
i
++
)
{
const
Operation
&
op
=
program
.
getOperation
(
i
);
const
Operation
&
op
=
program
.
getOperation
(
i
);
switch
(
op
.
getId
())
{
switch
(
op
.
getId
())
{
case
Operation
::
CONSTANT
:
case
Operation
::
CONSTANT
:
exp
.
op
[
i
]
=
CONSTANT
;
exp
.
op
[
i
]
=
CONSTANT
;
exp
.
arg
[
i
]
=
dynamic_cast
<
const
Operation
::
Constant
*>
(
&
op
)
->
getValue
();
exp
.
arg
[
i
]
=
(
float
)
dynamic_cast
<
const
Operation
::
Constant
*>
(
&
op
)
->
getValue
();
break
;
break
;
case
Operation
::
VARIABLE
:
case
Operation
::
VARIABLE
:
if
(
variables
.
size
()
>
0
&&
op
.
getName
()
==
variables
[
0
])
if
(
variables
.
size
()
>
0
&&
op
.
getName
()
==
variables
[
0
])
...
@@ -178,18 +178,18 @@ static Expression<SIZE> createExpression(gpuContext gpu, const string& expressio
...
@@ -178,18 +178,18 @@ static Expression<SIZE> createExpression(gpuContext gpu, const string& expressio
exp
.
op
[
i
]
=
VARIABLE8
;
exp
.
op
[
i
]
=
VARIABLE8
;
else
{
else
{
int
j
;
int
j
;
for
(
j
=
0
;
j
<
globalParamNames
.
size
()
&&
op
.
getName
()
!=
globalParamNames
[
j
];
j
++
);
for
(
j
=
0
;
j
<
(
int
)
globalParamNames
.
size
()
&&
op
.
getName
()
!=
globalParamNames
[
j
];
j
++
);
if
(
j
==
globalParamNames
.
size
())
if
(
j
==
globalParamNames
.
size
())
throw
OpenMMException
(
"Unknown variable '"
+
op
.
getName
()
+
"' in expression: "
+
expression
);
throw
OpenMMException
(
"Unknown variable '"
+
op
.
getName
()
+
"' in expression: "
+
expression
);
exp
.
op
[
i
]
=
GLOBAL
;
exp
.
op
[
i
]
=
GLOBAL
;
exp
.
arg
[
i
]
=
j
;
exp
.
arg
[
i
]
=
(
float
)
j
;
}
}
break
;
break
;
case
Operation
::
CUSTOM
:
case
Operation
::
CUSTOM
:
exp
.
op
[
i
]
=
dynamic_cast
<
const
Operation
::
Custom
*>
(
&
op
)
->
getDerivOrder
()[
0
]
==
0
?
CUSTOM
:
CUSTOM_DERIV
;
exp
.
op
[
i
]
=
dynamic_cast
<
const
Operation
::
Custom
*>
(
&
op
)
->
getDerivOrder
()[
0
]
==
0
?
CUSTOM
:
CUSTOM_DERIV
;
for
(
int
j
=
0
;
j
<
MAX_TABULATED_FUNCTIONS
;
j
++
)
for
(
int
j
=
0
;
j
<
MAX_TABULATED_FUNCTIONS
;
j
++
)
if
(
op
.
getName
()
==
gpu
->
tabulatedFunctions
[
j
].
name
)
{
if
(
op
.
getName
()
==
gpu
->
tabulatedFunctions
[
j
].
name
)
{
exp
.
arg
[
i
]
=
j
;
exp
.
arg
[
i
]
=
(
float
)
j
;
break
;
break
;
}
}
break
;
break
;
...
@@ -276,15 +276,15 @@ static Expression<SIZE> createExpression(gpuContext gpu, const string& expressio
...
@@ -276,15 +276,15 @@ static Expression<SIZE> createExpression(gpuContext gpu, const string& expressio
break
;
break
;
case
Operation
::
ADD_CONSTANT
:
case
Operation
::
ADD_CONSTANT
:
exp
.
op
[
i
]
=
ADD_CONSTANT
;
exp
.
op
[
i
]
=
ADD_CONSTANT
;
exp
.
arg
[
i
]
=
dynamic_cast
<
const
Operation
::
AddConstant
*>
(
&
op
)
->
getValue
();
exp
.
arg
[
i
]
=
(
float
)
dynamic_cast
<
const
Operation
::
AddConstant
*>
(
&
op
)
->
getValue
();
break
;
break
;
case
Operation
::
MULTIPLY_CONSTANT
:
case
Operation
::
MULTIPLY_CONSTANT
:
exp
.
op
[
i
]
=
MULTIPLY_CONSTANT
;
exp
.
op
[
i
]
=
MULTIPLY_CONSTANT
;
exp
.
arg
[
i
]
=
dynamic_cast
<
const
Operation
::
MultiplyConstant
*>
(
&
op
)
->
getValue
();
exp
.
arg
[
i
]
=
(
float
)
dynamic_cast
<
const
Operation
::
MultiplyConstant
*>
(
&
op
)
->
getValue
();
break
;
break
;
case
Operation
::
POWER_CONSTANT
:
case
Operation
::
POWER_CONSTANT
:
exp
.
op
[
i
]
=
POWER_CONSTANT
;
exp
.
op
[
i
]
=
POWER_CONSTANT
;
exp
.
arg
[
i
]
=
dynamic_cast
<
const
Operation
::
PowerConstant
*>
(
&
op
)
->
getValue
();
exp
.
arg
[
i
]
=
(
float
)
dynamic_cast
<
const
Operation
::
PowerConstant
*>
(
&
op
)
->
getValue
();
break
;
break
;
}
}
}
}
...
@@ -540,11 +540,11 @@ void gpuSetLJ14Parameters(gpuContext gpu, float epsfac, float fudge, const vecto
...
@@ -540,11 +540,11 @@ void gpuSetLJ14Parameters(gpuContext gpu, float epsfac, float fudge, const vecto
extern
"C"
void
setExclusions
(
gpuContext
gpu
,
const
vector
<
vector
<
int
>
>&
exclusions
)
{
extern
"C"
void
setExclusions
(
gpuContext
gpu
,
const
vector
<
vector
<
int
>
>&
exclusions
)
{
if
(
gpu
->
exclusions
.
size
()
>
0
)
{
if
(
gpu
->
exclusions
.
size
()
>
0
)
{
bool
ok
=
(
exclusions
.
size
()
==
gpu
->
exclusions
.
size
());
bool
ok
=
(
exclusions
.
size
()
==
gpu
->
exclusions
.
size
());
for
(
int
i
=
0
;
i
<
exclusions
.
size
()
&&
ok
;
i
++
)
{
for
(
int
i
=
0
;
i
<
(
int
)
exclusions
.
size
()
&&
ok
;
i
++
)
{
if
(
exclusions
[
i
].
size
()
!=
gpu
->
exclusions
[
i
].
size
())
if
(
exclusions
[
i
].
size
()
!=
gpu
->
exclusions
[
i
].
size
())
ok
=
false
;
ok
=
false
;
else
{
else
{
for
(
int
j
=
0
;
j
<
exclusions
[
i
].
size
();
j
++
)
for
(
int
j
=
0
;
j
<
(
int
)
exclusions
[
i
].
size
();
j
++
)
if
(
find
(
gpu
->
exclusions
[
i
].
begin
(),
gpu
->
exclusions
[
i
].
end
(),
exclusions
[
i
][
j
])
==
gpu
->
exclusions
[
i
].
end
())
if
(
find
(
gpu
->
exclusions
[
i
].
begin
(),
gpu
->
exclusions
[
i
].
end
(),
exclusions
[
i
][
j
])
==
gpu
->
exclusions
[
i
].
end
())
ok
=
false
;
ok
=
false
;
}
}
...
@@ -638,16 +638,16 @@ void gpuSetTabulatedFunction(gpuContext gpu, int index, const string& name, cons
...
@@ -638,16 +638,16 @@ void gpuSetTabulatedFunction(gpuContext gpu, int index, const string& name, cons
for
(
int
i
=
0
;
i
<
(
int
)
values
.
size
()
-
1
;
i
++
)
{
for
(
int
i
=
0
;
i
<
(
int
)
values
.
size
()
-
1
;
i
++
)
{
float4
c
;
float4
c
;
if
(
interpolating
)
{
if
(
interpolating
)
{
c
.
x
=
padded
[
i
+
1
];
c
.
x
=
(
float
)
padded
[
i
+
1
];
c
.
y
=
0.5
*
(
-
padded
[
i
]
+
padded
[
i
+
2
]);
c
.
y
=
(
float
)
(
0.5
*
(
-
padded
[
i
]
+
padded
[
i
+
2
])
)
;
c
.
z
=
0.5
*
(
2.0
*
padded
[
i
]
-
5.0
*
padded
[
i
+
1
]
+
4.0
*
padded
[
i
+
2
]
-
padded
[
i
+
3
]);
c
.
z
=
(
float
)
(
0.5
*
(
2.0
*
padded
[
i
]
-
5.0
*
padded
[
i
+
1
]
+
4.0
*
padded
[
i
+
2
]
-
padded
[
i
+
3
])
)
;
c
.
w
=
0.5
*
(
-
padded
[
i
]
+
3.0
*
padded
[
i
+
1
]
-
3.0
*
padded
[
i
+
2
]
+
padded
[
i
+
3
]);
c
.
w
=
(
float
)
(
0.5
*
(
-
padded
[
i
]
+
3.0
*
padded
[
i
+
1
]
-
3.0
*
padded
[
i
+
2
]
+
padded
[
i
+
3
])
)
;
}
}
else
{
else
{
c
.
x
=
(
padded
[
i
]
+
4.0
*
padded
[
i
+
1
]
+
padded
[
i
+
2
])
/
6.0
;
c
.
x
=
(
float
)
(
(
padded
[
i
]
+
4.0
*
padded
[
i
+
1
]
+
padded
[
i
+
2
])
/
6.0
)
;
c
.
y
=
(
-
3.0
*
padded
[
i
]
+
3.0
*
padded
[
i
+
2
])
/
6.0
;
c
.
y
=
(
float
)
(
(
-
3.0
*
padded
[
i
]
+
3.0
*
padded
[
i
+
2
])
/
6.0
)
;
c
.
z
=
(
3.0
*
padded
[
i
]
-
6.0
*
padded
[
i
+
1
]
+
3.0
*
padded
[
i
+
2
])
/
6.0
;
c
.
z
=
(
float
)
(
(
3.0
*
padded
[
i
]
-
6.0
*
padded
[
i
+
1
]
+
3.0
*
padded
[
i
+
2
])
/
6.0
)
;
c
.
w
=
(
-
padded
[
i
]
+
3.0
*
padded
[
i
+
1
]
-
3.0
*
padded
[
i
+
2
]
+
padded
[
i
+
3
])
/
6.0
;
c
.
w
=
(
float
)
(
(
-
padded
[
i
]
+
3.0
*
padded
[
i
+
1
]
-
3.0
*
padded
[
i
+
2
]
+
padded
[
i
+
3
])
/
6.0
)
;
}
}
(
*
coeff
)[
i
]
=
c
;
(
*
coeff
)[
i
]
=
c
;
}
}
...
@@ -677,18 +677,18 @@ void gpuSetCustomBondParameters(gpuContext gpu, const vector<int>& bondAtom1, co
...
@@ -677,18 +677,18 @@ void gpuSetCustomBondParameters(gpuContext gpu, const vector<int>& bondAtom1, co
(
*
gpu
->
psCustomBondID
)[
i
].
z
=
forceBufferCounter
[
bondAtom1
[
i
]]
++
;
(
*
gpu
->
psCustomBondID
)[
i
].
z
=
forceBufferCounter
[
bondAtom1
[
i
]]
++
;
(
*
gpu
->
psCustomBondID
)[
i
].
w
=
forceBufferCounter
[
bondAtom2
[
i
]]
++
;
(
*
gpu
->
psCustomBondID
)[
i
].
w
=
forceBufferCounter
[
bondAtom2
[
i
]]
++
;
if
(
bondParams
[
i
].
size
()
>
0
)
if
(
bondParams
[
i
].
size
()
>
0
)
(
*
gpu
->
psCustomBondParams
)[
i
].
x
=
bondParams
[
i
][
0
];
(
*
gpu
->
psCustomBondParams
)[
i
].
x
=
(
float
)
bondParams
[
i
][
0
];
if
(
bondParams
[
i
].
size
()
>
1
)
if
(
bondParams
[
i
].
size
()
>
1
)
(
*
gpu
->
psCustomBondParams
)[
i
].
y
=
bondParams
[
i
][
1
];
(
*
gpu
->
psCustomBondParams
)[
i
].
y
=
(
float
)
bondParams
[
i
][
1
];
if
(
bondParams
[
i
].
size
()
>
2
)
if
(
bondParams
[
i
].
size
()
>
2
)
(
*
gpu
->
psCustomBondParams
)[
i
].
z
=
bondParams
[
i
][
2
];
(
*
gpu
->
psCustomBondParams
)[
i
].
z
=
(
float
)
bondParams
[
i
][
2
];
if
(
bondParams
[
i
].
size
()
>
3
)
if
(
bondParams
[
i
].
size
()
>
3
)
(
*
gpu
->
psCustomBondParams
)[
i
].
w
=
bondParams
[
i
][
3
];
(
*
gpu
->
psCustomBondParams
)[
i
].
w
=
(
float
)
bondParams
[
i
][
3
];
}
}
gpu
->
psCustomBondID
->
Upload
();
gpu
->
psCustomBondID
->
Upload
();
gpu
->
psCustomBondParams
->
Upload
();
gpu
->
psCustomBondParams
->
Upload
();
for
(
int
i
=
0
;
i
<
(
int
)
forceBufferCounter
.
size
();
i
++
)
for
(
int
i
=
0
;
i
<
(
int
)
forceBufferCounter
.
size
();
i
++
)
if
(
forceBufferCounter
[
i
]
>
gpu
->
pOutputBufferCounter
[
i
])
if
(
forceBufferCounter
[
i
]
>
(
int
)
gpu
->
pOutputBufferCounter
[
i
])
gpu
->
pOutputBufferCounter
[
i
]
=
forceBufferCounter
[
i
];
gpu
->
pOutputBufferCounter
[
i
]
=
forceBufferCounter
[
i
];
// Create the Expressions.
// Create the Expressions.
...
@@ -720,13 +720,13 @@ void gpuSetCustomExternalParameters(gpuContext gpu, const vector<int>& atomIndex
...
@@ -720,13 +720,13 @@ void gpuSetCustomExternalParameters(gpuContext gpu, const vector<int>& atomIndex
for
(
int
i
=
0
;
i
<
(
int
)
atomIndex
.
size
();
i
++
)
{
for
(
int
i
=
0
;
i
<
(
int
)
atomIndex
.
size
();
i
++
)
{
(
*
gpu
->
psCustomExternalID
)[
i
]
=
atomIndex
[
i
];
(
*
gpu
->
psCustomExternalID
)[
i
]
=
atomIndex
[
i
];
if
(
atomParams
[
i
].
size
()
>
0
)
if
(
atomParams
[
i
].
size
()
>
0
)
(
*
gpu
->
psCustomExternalParams
)[
i
].
x
=
atomParams
[
i
][
0
];
(
*
gpu
->
psCustomExternalParams
)[
i
].
x
=
(
float
)
atomParams
[
i
][
0
];
if
(
atomParams
[
i
].
size
()
>
1
)
if
(
atomParams
[
i
].
size
()
>
1
)
(
*
gpu
->
psCustomExternalParams
)[
i
].
y
=
atomParams
[
i
][
1
];
(
*
gpu
->
psCustomExternalParams
)[
i
].
y
=
(
float
)
atomParams
[
i
][
1
];
if
(
atomParams
[
i
].
size
()
>
2
)
if
(
atomParams
[
i
].
size
()
>
2
)
(
*
gpu
->
psCustomExternalParams
)[
i
].
z
=
atomParams
[
i
][
2
];
(
*
gpu
->
psCustomExternalParams
)[
i
].
z
=
(
float
)
atomParams
[
i
][
2
];
if
(
atomParams
[
i
].
size
()
>
3
)
if
(
atomParams
[
i
].
size
()
>
3
)
(
*
gpu
->
psCustomExternalParams
)[
i
].
w
=
atomParams
[
i
][
3
];
(
*
gpu
->
psCustomExternalParams
)[
i
].
w
=
(
float
)
atomParams
[
i
][
3
];
}
}
gpu
->
psCustomExternalID
->
Upload
();
gpu
->
psCustomExternalID
->
Upload
();
gpu
->
psCustomExternalParams
->
Upload
();
gpu
->
psCustomExternalParams
->
Upload
();
...
@@ -834,7 +834,7 @@ static void tabulateErfc(gpuContext gpu)
...
@@ -834,7 +834,7 @@ static void tabulateErfc(gpuContext gpu)
gpu
->
psTabulatedErfc
=
new
CUDAStream
<
float
>
(
tableSize
,
1
,
"TabulatedErfc"
);
gpu
->
psTabulatedErfc
=
new
CUDAStream
<
float
>
(
tableSize
,
1
,
"TabulatedErfc"
);
gpu
->
sim
.
pTabulatedErfc
=
gpu
->
psTabulatedErfc
->
_pDevData
;
gpu
->
sim
.
pTabulatedErfc
=
gpu
->
psTabulatedErfc
->
_pDevData
;
for
(
int
i
=
0
;
i
<
tableSize
;
++
i
)
for
(
int
i
=
0
;
i
<
tableSize
;
++
i
)
(
*
gpu
->
psTabulatedErfc
)[
i
]
=
erfc
(
i
*
(
gpu
->
sim
.
alphaEwald
*
gpu
->
sim
.
nonbondedCutoff
)
/
tableSize
);
(
*
gpu
->
psTabulatedErfc
)[
i
]
=
(
float
)
erfc
(
i
*
(
gpu
->
sim
.
alphaEwald
*
gpu
->
sim
.
nonbondedCutoff
)
/
tableSize
);
gpu
->
psTabulatedErfc
->
Upload
();
gpu
->
psTabulatedErfc
->
Upload
();
}
}
...
@@ -996,7 +996,7 @@ void gpuSetGBVIParameters(gpuContext gpu, float innerDielectric, float solventDi
...
@@ -996,7 +996,7 @@ void gpuSetGBVIParameters(gpuContext gpu, float innerDielectric, float solventDi
{
{
(
*
gpu
->
psGBVIData
)[
i
].
x
=
radius
[
i
];
(
*
gpu
->
psGBVIData
)[
i
].
x
=
radius
[
i
];
(
*
gpu
->
psGBVIData
)[
i
].
y
=
scaledRadii
[
i
];
(
*
gpu
->
psGBVIData
)[
i
].
y
=
scaledRadii
[
i
];
(
*
gpu
->
psGBVIData
)[
i
].
z
=
tau
*
gamma
[
i
];
(
*
gpu
->
psGBVIData
)[
i
].
z
=
(
float
)
(
tau
*
gamma
[
i
]
)
;
(
*
gpu
->
psGBVIData
)[
i
].
w
=
1.0
f
;
(
*
gpu
->
psGBVIData
)[
i
].
w
=
1.0
f
;
(
*
gpu
->
psObcData
)[
i
].
x
=
radius
[
i
];
(
*
gpu
->
psObcData
)[
i
].
x
=
radius
[
i
];
...
...
platforms/cuda/src/kernels/kCalculatePME.cu
View file @
a39126ab
...
@@ -89,7 +89,7 @@ inline __host__ __device__ float4 operator*(float4 a, float4 b)
...
@@ -89,7 +89,7 @@ inline __host__ __device__ float4 operator*(float4 a, float4 b)
}
}
inline
__host__
__device__
float4
make_float4
(
int3
a
)
inline
__host__
__device__
float4
make_float4
(
int3
a
)
{
{
return
make_float4
(
a
.
x
,
a
.
y
,
a
.
z
,
0
);
return
make_float4
(
(
float
)
a
.
x
,
(
float
)
a
.
y
,
(
float
)
a
.
z
,
0
);
}
}
__global__
void
kUpdateGridIndexAndFraction_kernel
()
__global__
void
kUpdateGridIndexAndFraction_kernel
()
...
...
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