NAMD
ComputeMsm.h
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#ifndef COMPUTEMSM_H
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#define COMPUTEMSM_H
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#include "
Lattice.h
"
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#include "ComputeMsmMgr.decl.h"
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#include "
ComputeHomePatches.h
"
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#include "
NamdTypes.h
"
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class
ComputeMsmMgr
;
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class
SubmitReduction
;
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class
MsmInitMsg
:
public
CMessage_MsmInitMsg {
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public
:
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ScaledPosition
smin
,
smax
;
// needs the extreme positions
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};
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class
ComputeMsm
:
public
ComputeHomePatches
{
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public
:
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ComputeMsm
(
ComputeID
c);
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virtual
~ComputeMsm
();
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void
doWork
();
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void
saveResults
();
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void
setMgr
(
ComputeMsmMgr
*mgr) { myMgr = mgr; }
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private
:
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SubmitReduction
*reduction;
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ComputeMsmMgr
*myMgr;
// points to the local MSM manager
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Real
qscaling;
// charge scaling constant
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int
numLocalPatches;
// total number of local patches to expect
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int
cntLocalPatches;
// count local patches into saveResults()
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};
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#endif // COMPUTEMSM_H
ComputeMsm
Definition:
ComputeMsm.h:25
ComputeID
int32 ComputeID
Definition:
NamdTypes.h:278
Vector
Definition:
Vector.h:72
Real
float Real
Definition:
common.h:118
ComputeHomePatches.h
ComputeMsm::ComputeMsm
ComputeMsm(ComputeID c)
Definition:
ComputeMsm.C:6057
ComputeHomePatches
Definition:
ComputeHomePatches.h:72
ComputeMsm::doWork
void doWork()
Definition:
ComputeMsm.C:6077
SubmitReduction
Definition:
ReductionMgr.h:305
ComputeMsm::~ComputeMsm
virtual ~ComputeMsm()
Definition:
ComputeMsm.C:6069
MsmInitMsg::smax
ScaledPosition smax
Definition:
ComputeMsm.h:21
ComputeMsmMgr
Definition:
ComputeMsm.C:364
NamdTypes.h
MsmInitMsg::smin
ScaledPosition smin
Definition:
ComputeMsm.h:21
MsmInitMsg
Definition:
ComputeMsm.h:19
ComputeMsm::setMgr
void setMgr(ComputeMsmMgr *mgr)
Definition:
ComputeMsm.h:32
Lattice.h
ComputeMsm::saveResults
void saveResults()
Definition:
ComputeMsm.C:6161
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