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tsoc
openmm
Commits
95f1884c
Commit
95f1884c
authored
Oct 01, 2010
by
Peter Eastman
Browse files
Created CudaForceInfo subclasses for all the Amoeba forces
parent
640d8f0a
Changes
2
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2 changed files
with
325 additions
and
7 deletions
+325
-7
plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.cpp
plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.cpp
+313
-7
plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.h
plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.h
+12
-0
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plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.cpp
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95f1884c
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plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.h
View file @
95f1884c
...
...
@@ -60,6 +60,7 @@ public:
*/
double
execute
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
);
private:
class
ForceInfo
;
int
numBonds
;
AmoebaCudaData
&
data
;
System
&
system
;
...
...
@@ -89,6 +90,7 @@ public:
*/
double
execute
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
);
private:
class
ForceInfo
;
int
numAngles
;
AmoebaCudaData
&
data
;
System
&
system
;
...
...
@@ -118,6 +120,7 @@ public:
*/
double
execute
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
);
private:
class
ForceInfo
;
int
numAngles
;
AmoebaCudaData
&
data
;
System
&
system
;
...
...
@@ -147,6 +150,7 @@ public:
*/
double
execute
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
);
private:
class
ForceInfo
;
int
numTorsions
;
AmoebaCudaData
&
data
;
System
&
system
;
...
...
@@ -176,6 +180,7 @@ public:
*/
double
execute
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
);
private:
class
ForceInfo
;
int
numPiTorsions
;
AmoebaCudaData
&
data
;
System
&
system
;
...
...
@@ -205,6 +210,7 @@ public:
*/
double
execute
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
);
private:
class
ForceInfo
;
int
numStretchBends
;
AmoebaCudaData
&
data
;
System
&
system
;
...
...
@@ -234,6 +240,7 @@ public:
*/
double
execute
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
);
private:
class
ForceInfo
;
int
numOutOfPlaneBends
;
AmoebaCudaData
&
data
;
System
&
system
;
...
...
@@ -263,6 +270,7 @@ public:
*/
double
execute
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
);
private:
class
ForceInfo
;
int
numTorsionTorsions
;
int
numTorsionTorsionGrids
;
AmoebaCudaData
&
data
;
...
...
@@ -293,6 +301,7 @@ public:
*/
double
execute
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
);
private:
class
ForceInfo
;
int
numMultipoles
;
AmoebaCudaData
&
data
;
System
&
system
;
...
...
@@ -322,6 +331,7 @@ public:
*/
double
execute
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
);
private:
class
ForceInfo
;
AmoebaCudaData
&
data
;
System
&
system
;
};
...
...
@@ -350,6 +360,7 @@ public:
*/
double
execute
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
);
private:
class
ForceInfo
;
AmoebaCudaData
&
data
;
System
&
system
;
};
...
...
@@ -378,6 +389,7 @@ public:
*/
double
execute
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
);
private:
class
ForceInfo
;
AmoebaCudaData
&
data
;
System
&
system
;
};
...
...
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