NAMD
ComputeGBISser.h
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/*******************************************************************************
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*******************************************************************************
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This serial version of GBIS is out of date and hasn't been vetted;
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it is to be used as a way of testing new implicit solvent models
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since all atomic coordinates are gathered into a single Compute.
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*******************************************************************************
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******************************************************************************/
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#ifndef COMPUTEGBIS_H
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#define COMPUTEGBIS_H
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#include "
ComputeHomePatches.h
"
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#include "
NamdTypes.h
"
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class
SubmitReduction
;
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class
GBISForceMsg
;
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class
ComputeGBISAtom
;
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class
ComputeGBISser
:
public
ComputeHomePatches
{
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public
:
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ComputeGBISser
(
ComputeID
c);
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virtual
~ComputeGBISser
();
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void
doWork
();
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void
saveResults
(
GBISForceMsg
*);
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private
:
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SubmitReduction
*reduction;
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};
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#endif
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ComputeGBISser
Definition:
ComputeGBISser.h:25
ComputeGBISser::~ComputeGBISser
virtual ~ComputeGBISser()
Definition:
ComputeGBISser.C:242
ComputeGBISser::saveResults
void saveResults(GBISForceMsg *)
Definition:
ComputeGBISser.C:869
GBISForceMsg
Definition:
ComputeGBISser.C:149
ComputeID
int32 ComputeID
Definition:
NamdTypes.h:278
ComputeHomePatches.h
ComputeGBISser::ComputeGBISser
ComputeGBISser(ComputeID c)
Definition:
ComputeGBISser.C:232
ComputeHomePatches
Definition:
ComputeHomePatches.h:72
SubmitReduction
Definition:
ReductionMgr.h:305
NamdTypes.h
ComputeGBISAtom
Definition:
ComputeGBISser.C:128
ComputeGBISser::doWork
void doWork()
Definition:
ComputeGBISser.C:905
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