NAMD
ComputeCylindricalBC.h
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#ifndef COMPUTECYLINDRICALBC_H
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#define COMPUTECYLINDRICALBC_H
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#include "
ComputeHomePatch.h
"
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#include "
ReductionMgr.h
"
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class
ComputeCylindricalBC
:
public
ComputeHomePatch
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{
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private
:
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char
axis;
// 'x', 'y', or 'z'
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BigReal
r1;
// Radius of first cylinder
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BigReal
r1_2;
// Radius of first cylinder squared
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BigReal
l1;
// Length of First cylinder
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BigReal
l1_2;
// Length of first cylinder, squared
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BigReal
k1;
// First force constant
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BigReal
r2;
// Radius of second cylinder (-1 if inactive)
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BigReal
r2_2;
// Raidus of second cylinder squared
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BigReal
k2;
// Second force constant
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BigReal
l2;
// Length of second cylinder
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BigReal
l2_2;
// Length of second cylinder, squared
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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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Vector
center;
// Center of cylinder
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public
:
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ComputeCylindricalBC
(
ComputeID
c,
PatchID
pid);
// Constructor
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virtual
~ComputeCylindricalBC
();
// 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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ComputeCylindricalBC::reduction
SubmitReduction * reduction
Definition:
ComputeCylindricalBC.h:37
ComputeCylindricalBC
Definition:
ComputeCylindricalBC.h:13
Results
Definition:
PatchTypes.h:137
ComputeID
int32 ComputeID
Definition:
NamdTypes.h:278
Vector
Definition:
Vector.h:72
ComputeCylindricalBC::doForce
virtual void doForce(FullAtom *p, Results *r)
Definition:
ComputeCylindricalBC.C:93
ComputeCylindricalBC::~ComputeCylindricalBC
virtual ~ComputeCylindricalBC()
Definition:
ComputeCylindricalBC.C:72
ComputeHomePatch
Definition:
ComputeHomePatch.h:25
SubmitReduction
Definition:
ReductionMgr.h:305
Bool
int Bool
Definition:
common.h:142
ReductionMgr.h
FullAtom
Definition:
NamdTypes.h:200
ComputeCylindricalBC::ComputeCylindricalBC
ComputeCylindricalBC(ComputeID c, PatchID pid)
Definition:
ComputeCylindricalBC.C:25
ComputeHomePatch.h
PatchID
int32 PatchID
Definition:
NamdTypes.h:277
BigReal
double BigReal
Definition:
common.h:123
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