NAMD
ComputeSphericalBC.h
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#ifndef COMPUTESPHERICALBC_H
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#define COMPUTESPHERICALBC_H
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#include "
ComputeHomePatch.h
"
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#include "
ReductionMgr.h
"
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class
ComputeSphericalBC
:
public
ComputeHomePatch
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{
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private
:
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BigReal
r1;
// Radius of first sphere
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BigReal
r1_2;
// Radius of first sphere squared
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BigReal
k1;
// First force constant
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BigReal
r2;
// Radius of second sphere (-1 if inactive)
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BigReal
r2_2;
// Raidus of second sphere squared
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BigReal
k2;
// Second force constant
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int
exp1;
// Exponent for first boundary condition
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int
exp2;
// Exponent for second boundary condition
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Bool
twoForces;
// Are there two potentials or just one
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BigReal
energy;
// Energy computed for the current timestep
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Vector
center;
// Center of spheres
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public
:
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ComputeSphericalBC
(
ComputeID
c,
PatchID
pid);
// Constructor
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virtual
~ComputeSphericalBC
();
// Destructor
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virtual
void
doForce
(
FullAtom
* p,
Results
* r);
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SubmitReduction
*
reduction
;
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};
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#endif
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Results
Definition:
PatchTypes.h:137
ComputeID
int32 ComputeID
Definition:
NamdTypes.h:278
ComputeSphericalBC::doForce
virtual void doForce(FullAtom *p, Results *r)
Definition:
ComputeSphericalBC.C:86
Vector
Definition:
Vector.h:72
ComputeHomePatch
Definition:
ComputeHomePatch.h:25
ComputeSphericalBC::ComputeSphericalBC
ComputeSphericalBC(ComputeID c, PatchID pid)
Definition:
ComputeSphericalBC.C:25
SubmitReduction
Definition:
ReductionMgr.h:305
ComputeSphericalBC
Definition:
ComputeSphericalBC.h:13
Bool
int Bool
Definition:
common.h:142
ComputeSphericalBC::~ComputeSphericalBC
virtual ~ComputeSphericalBC()
Definition:
ComputeSphericalBC.C:66
ReductionMgr.h
FullAtom
Definition:
NamdTypes.h:200
ComputeHomePatch.h
PatchID
int32 PatchID
Definition:
NamdTypes.h:277
BigReal
double BigReal
Definition:
common.h:123
ComputeSphericalBC::reduction
SubmitReduction * reduction
Definition:
ComputeSphericalBC.h:32
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