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ComputeGridForce.h
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#ifndef COMPUTEGRIDFORCE_H
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#define COMPUTEGRIDFORCE_H
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#include "
ComputeHomePatch.h
"
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#include "
ReductionMgr.h
"
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#include "
GridForceGrid.h
"
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#include "
SimParameters.h
"
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#include "
HomePatch.h
"
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#include "
Molecule.h
"
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class
ComputeGridForce
:
public
ComputeHomePatch
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{
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protected
:
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template
<
class
T>
void
do_calc
(T *grid,
int
gridnum,
FullAtom
*p,
int
numAtoms
,
Molecule
*mol,
Force
*
forces
,
BigReal
&energy,
Force
&extForce,
Tensor
&extVirial);
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public
:
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ComputeGridForce
(
ComputeID
c,
PatchID
pid);
// Constructor
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virtual
~ComputeGridForce
();
// Destructor
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void
doForce
(
FullAtom
* p,
Results
* r);
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SubmitReduction
*
reduction
;
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};
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#endif
ComputeHomePatch::numAtoms
int numAtoms
Definition:
ComputeHomePatch.h:36
Results
Definition:
PatchTypes.h:58
ComputeID
int ComputeID
Definition:
NamdTypes.h:183
HomePatch.h
Vector
Definition:
Vector.h:64
ComputeGridForce::ComputeGridForce
ComputeGridForce(ComputeID c, PatchID pid)
Definition:
ComputeGridForce.C:23
forces
static __thread float4 * forces
Definition:
ComputeNonbondedCUDAKernel.cu:154
ComputeGridForce::doForce
void doForce(FullAtom *p, Results *r)
Definition:
ComputeGridForce.C:106
Molecule
Definition:
Molecule.h:151
Molecule.h
ComputeHomePatch
Definition:
ComputeHomePatch.h:25
SubmitReduction
Definition:
ReductionMgr.h:304
GridForceGrid.h
ComputeGridForce::~ComputeGridForce
virtual ~ComputeGridForce()
Definition:
ComputeGridForce.C:33
ComputeGridForce::reduction
SubmitReduction * reduction
Definition:
ComputeGridForce.h:28
ReductionMgr.h
PatchID
int PatchID
Definition:
NamdTypes.h:182
FullAtom
Definition:
NamdTypes.h:100
ComputeGridForce
Definition:
ComputeGridForce.h:17
ComputeHomePatch.h
Tensor
Definition:
Tensor.h:15
ComputeGridForce::do_calc
void do_calc(T *grid, int gridnum, FullAtom *p, int numAtoms, Molecule *mol, Force *forces, BigReal &energy, Force &extForce, Tensor &extVirial)
Definition:
ComputeGridForce.C:39
BigReal
double BigReal
Definition:
common.h:114
SimParameters.h
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