#include <PmeSolverUtil.h>

Inheritance diagram for PmeRealSpaceCompute:

Public Member Functions
	PmeRealSpaceCompute (PmeGrid pmeGrid, const int jblock, const int kblock)

virtual	~PmeRealSpaceCompute ()

virtual void	copyAtoms (const int numAtoms, const CudaAtom *atoms)=0

virtual void	spreadCharge (Lattice &lattice)=0

virtual void	gatherForce (Lattice &lattice, CudaForce *force)=0

float *	getData ()

int	getDataSize ()

Static Public Member Functions
static double	calcGridCoord (const double x, const double recip11, const int nfftx)

static void	calcGridCoord (const double x, const double y, const double z, const double recip11, const double recip22, const double recip33, const int nfftx, const int nffty, const int nfftz, double &frx, double &fry, double &frz)

static void	calcGridCoord (const float x, const float y, const float z, const float recip11, const float recip22, const float recip33, const int nfftx, const int nffty, const int nfftz, float &frx, float &fry, float &frz)

static void	calcGridCoord (const float x, const float y, const float z, const int nfftx, const int nffty, const int nfftz, float &frx, float &fry, float &frz)

static void	calcGridCoord (const double x, const double y, const double z, const int nfftx, const int nffty, const int nfftz, double &frx, double &fry, double &frz)

Protected Attributes
int	numAtoms

PmeGrid	pmeGrid

int	y0

int	z0

int	xsize

int	ysize

int	zsize

int	dataSize

float *	data

const int	jblock

const int	kblock

Detailed Description

Definition at line 309 of file PmeSolverUtil.h.

Constructor & Destructor Documentation

PmeRealSpaceCompute::PmeRealSpaceCompute	(	PmeGrid	pmeGrid,
		const int	jblock,
		const int	kblock
	)

inline

Definition at line 326 of file PmeSolverUtil.h.

References dataSize, getPencilDim(), Perm_X_Y_Z, xsize, y0, ysize, z0, and zsize.

                                                                            : 
     pmeGrid(pmeGrid), jblock(jblock), kblock(kblock), data(NULL) {
       int x0, x1, y1, z1;
       getPencilDim(pmeGrid, Perm_X_Y_Z, jblock, kblock, x0, x1, y0, y1, z0, z1);
       xsize = x1-x0+1;
       ysize = y1-y0+1;
       zsize = z1-z0+1;
       // Allocate enough data for storing the complex data
       // dataSize = 2*(xsize/2+1)*ysize*zsize;
       // Only allocate enough data for storing the real-space data
       // Complex data is stored in FFTCompute
       dataSize = xsize*ysize*zsize;
     }

virtual PmeRealSpaceCompute::~PmeRealSpaceCompute ( )

inlinevirtual

Definition at line 339 of file PmeSolverUtil.h.

339 {}

Member Function Documentation

static double PmeRealSpaceCompute::calcGridCoord	(	const double	x,
		const double	recip11,
		const int	nfftx
	)

inlinestatic

Definition at line 354 of file PmeSolverUtil.h.

Referenced by PmeAtomFiler::fileAtoms().

                                                                                             {
     double w;
     w = x*recip11 + 2.0;
     return (double)((double)nfftx*(w - (floor(w + 0.5) - 0.5)));
   }

static void PmeRealSpaceCompute::calcGridCoord	(	const double	x,
		const double	y,
		const double	z,
		const double	recip11,
		const double	recip22,
		const double	recip33,
		const int	nfftx,
		const int	nffty,
		const int	nfftz,
		double &	frx,
		double &	fry,
		double &	frz
	)

inlinestatic

Definition at line 360 of file PmeSolverUtil.h.

                                            {
     double w;
     w = x*recip11 + 2.0;
     frx = (double)((double)nfftx*(w - (floor(w + 0.5) - 0.5)));
     w = y*recip22 + 2.0;
     fry = (double)((double)nffty*(w - (floor(w + 0.5) - 0.5)));
     w = z*recip33 + 2.0;
     frz = (double)((double)nfftz*(w - (floor(w + 0.5) - 0.5)));
   }

static void PmeRealSpaceCompute::calcGridCoord	(	const float	x,
		const float	y,
		const float	z,
		const float	recip11,
		const float	recip22,
		const float	recip33,
		const int	nfftx,
		const int	nffty,
		const int	nfftz,
		float &	frx,
		float &	fry,
		float &	frz
	)

inlinestatic

Definition at line 373 of file PmeSolverUtil.h.

                                         {
     float w;
     w = x*recip11 + 2.0f;
     frx = (float)(nfftx*(w - (floorf(w + 0.5f) - 0.5f)));
     w = y*recip22 + 2.0f;
     fry = (float)(nffty*(w - (floorf(w + 0.5f) - 0.5f)));
     w = z*recip33 + 2.0f;
     frz = (float)(nfftz*(w - (floorf(w + 0.5f) - 0.5f)));
   }

static void PmeRealSpaceCompute::calcGridCoord	(	const float	x,
		const float	y,
		const float	z,
		const int	nfftx,
		const int	nffty,
		const int	nfftz,
		float &	frx,
		float &	fry,
		float &	frz
	)

inlinestatic

Definition at line 386 of file PmeSolverUtil.h.

References x, y, and z.

                                                                                            {
     frx = (float)(nfftx)*x;
     fry = (float)(nffty)*y;
     frz = (float)(nfftz)*z;
   }

static void PmeRealSpaceCompute::calcGridCoord	(	const double	x,
		const double	y,
		const double	z,
		const int	nfftx,
		const int	nffty,
		const int	nfftz,
		double &	frx,
		double &	fry,
		double &	frz
	)

inlinestatic

Definition at line 393 of file PmeSolverUtil.h.

References x, y, and z.

                                                                                               {
     frx = (double)(nfftx)*x;
     fry = (double)(nffty)*y;
     frz = (double)(nfftz)*z;
   }