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

Macros
#define	NBWORKARRAYSINIT(ARRAYS)   ComputeNonbondedWorkArrays* const computeNonbondedWorkArrays = ARRAYS;
#define	NBWORKARRAY(TYPE, NAME, SIZE)
#define	VDW_SWITCH_MODE_ENERGY   0
#define	VDW_SWITCH_MODE_MARTINI   1
#define	VDW_SWITCH_MODE_FORCE   2

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)

Macro Definition Documentation

#define NBWORKARRAY	(		TYPE,
			NAME,
			SIZE
	)

Value:

computeNonbondedWorkArrays->NAME.resize(SIZE); \
  TYPE * const NAME = computeNonbondedWorkArrays->NAME.begin();

Definition at line 97 of file ComputeNonbondedUtil.h.

#define NBWORKARRAYSINIT

(

ARRAYS

)

ComputeNonbondedWorkArrays* const computeNonbondedWorkArrays = ARRAYS;

Definition at line 88 of file ComputeNonbondedUtil.h.

#define VDW_SWITCH_MODE_ENERGY   0

Definition at line 416 of file ComputeNonbondedUtil.h.

Referenced by for(), and ComputeNonbondedUtil::select().

#define VDW_SWITCH_MODE_FORCE   2

Definition at line 418 of file ComputeNonbondedUtil.h.

Referenced by ComputeNonbondedUtil::select().

#define VDW_SWITCH_MODE_MARTINI   1

Definition at line 417 of file ComputeNonbondedUtil.h.

Referenced by for(), and ComputeNonbondedUtil::select().

Typedef Documentation

typedef unsigned short plint

Definition at line 33 of file ComputeNonbondedUtil.h.

Function Documentation

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

Definition at line 394 of file ComputeNonbondedCUDA.C.

References 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;
  cr.c = c; 
  cr.pid[0] = pid[0];  cr.pid[1] = pid[1];

  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;

  if ( cudaCompute->patchRecords[pid[0]].isLocal ) {
    cudaCompute->localComputeRecords.add(cr);
  } else {
    cudaCompute->remoteComputeRecords.add(cr);
  }
}

void register_cuda_compute_self	(	ComputeID	c,
		PatchID	pid
	)

Definition at line 377 of file ComputeNonbondedCUDA.C.

References 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 421 of file ComputeNonbondedCUDA.C.

References NAMD_bug().

                                          {  // static

  NAMD_bug("unregister_compute unimplemented");

}