ComputeNonbondedUtil.h File Reference

#include "NamdTypes.h"
#include "ReductionMgr.h"
#include "Molecule.h"

Go to the source code of this file.

Classes
class	Pairlists
class	ComputeNonbondedWorkArrays
struct	GBISParamStruct
struct	nonbonded
class	ComputeNonbondedUtil
Defines
#define	NBWORKARRAYSINIT(ARRAYS)   ComputeNonbondedWorkArrays* const computeNonbondedWorkArrays = ARRAYS;
#define	NBWORKARRAY(TYPE, NAME, SIZE)
Typedefs
typedef unsigned short	plint
Functions
void	register_cuda_compute_self (ComputeID c, PatchID pid)
void	register_cuda_compute_pair (ComputeID c, PatchID pid[], int t[])
void	unregister_cuda_compute (ComputeID c)

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Define Documentation

#define NBWORKARRAY (  TYPE, NAME, SIZE   )

Value: computeNonbondedWorkArrays->NAME.resize(SIZE); \ TYPE * NAME = computeNonbondedWorkArrays->NAME.begin(); Definition at line 85 of file ComputeNonbondedUtil.h. Referenced by SELF().

#define NBWORKARRAYSINIT (  ARRAYS   )     ComputeNonbondedWorkArrays* const computeNonbondedWorkArrays = ARRAYS;

Definition at line 82 of file ComputeNonbondedUtil.h. Referenced by SELF().

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Typedef Documentation

typedef unsigned short plint

Definition at line 27 of file ComputeNonbondedUtil.h. Referenced by ComputeNonbondedUtil::calcGBIS(), ComputeNonbondedSelf::doForce(), ComputeLCPO::doForce(), Pairlists::getIndexValue(), Pairlists::newlist(), pairlist_from_pairlist(), pairlistFromAll(), Pairlists::Pairlists(), and SELF().

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Function Documentation

void register_cuda_compute_pair (  ComputeID  c, PatchID  pid[], int  t[] )

Definition at line 666 of file ComputeNonbondedCUDA.C. References ResizeArray< Elem >::add(), ComputeNonbondedCUDA::compute_record::c, PatchMap::center(), cudaCompute, ComputeNonbondedCUDA::localComputeRecords, NAMD_bug(), ComputeNonbondedCUDA::compute_record::offset, ComputeNonbondedCUDA::patchMap, ComputeNonbondedCUDA::patchRecords, ComputeNonbondedCUDA::compute_record::pid, ComputeNonbondedCUDA::remoteComputeRecords, ComputeNonbondedCUDA::requirePatch(), Vector::x, Vector::y, and Vector::z. Referenced by ComputeNonbondedPair::initialize(). { if ( ! cudaCompute ) NAMD_bug("register_pair called early"); cudaCompute->requirePatch(pid[0]); cudaCompute->requirePatch(pid[1]); ComputeNonbondedCUDA::compute_record cr, cr2; cr.c = c; cr2.c = c; cr.pid[0] = pid[0]; cr.pid[1] = pid[1]; cr2.pid[0] = pid[1]; cr2.pid[1] = pid[0]; int t1 = t[0]; int t2 = t[1]; Vector offset = cudaCompute->patchMap->center(pid[0]) - cudaCompute->patchMap->center(pid[1]); offset.x += (t1%3-1) - (t2%3-1); offset.y += ((t1/3)%3-1) - ((t2/3)%3-1); offset.z += (t1/9-1) - (t2/9-1); cr.offset = offset; cr2.offset = -1. * offset; if ( cudaCompute->patchRecords[pid[0]].isLocal ) { cudaCompute->localComputeRecords.add(cr); } else { cudaCompute->remoteComputeRecords.add(cr); } if ( cudaCompute->patchRecords[pid[1]].isLocal ) { cudaCompute->localComputeRecords.add(cr2); } else { cudaCompute->remoteComputeRecords.add(cr2); } }

void register_cuda_compute_self (  ComputeID  c, PatchID  pid )

Definition at line 649 of file ComputeNonbondedCUDA.C. References ResizeArray< Elem >::add(), ComputeNonbondedCUDA::compute_record::c, cudaCompute, ComputeNonbondedCUDA::localComputeRecords, NAMD_bug(), ComputeNonbondedCUDA::compute_record::offset, ComputeNonbondedCUDA::patchRecords, ComputeNonbondedCUDA::compute_record::pid, ComputeNonbondedCUDA::remoteComputeRecords, and ComputeNonbondedCUDA::requirePatch(). Referenced by ComputeNonbondedSelf::initialize(). { if ( ! cudaCompute ) NAMD_bug("register_self called early"); cudaCompute->requirePatch(pid); ComputeNonbondedCUDA::compute_record cr; cr.c = c; cr.pid[0] = pid; cr.pid[1] = pid; cr.offset = 0.; if ( cudaCompute->patchRecords[pid].isLocal ) { cudaCompute->localComputeRecords.add(cr); } else { cudaCompute->remoteComputeRecords.add(cr); } }

void unregister_cuda_compute (  ComputeID  c  )

Definition at line 700 of file ComputeNonbondedCUDA.C. References NAMD_bug(). { // static NAMD_bug("unregister_compute unimplemented"); }

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