PmeRealSpaceCompute Class Reference

#include <PmeSolverUtil.h>

Inheritance diagram for PmeRealSpaceCompute:

Public Member Functions
	PmeRealSpaceCompute (PmeGrid pmeGrid, const int jblock, const int kblock, unsigned int grid=0)
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 ()
void	setGrid (unsigned int i)

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
unsigned int	multipleGridIndex

Detailed Description

Definition at line 317 of file PmeSolverUtil.h.

Constructor & Destructor Documentation

PmeRealSpaceCompute()

PmeRealSpaceCompute::PmeRealSpaceCompute ( PmeGrid  pmeGrid, const int  jblock, const int  kblock, unsigned int  grid = 0  )

inline

Definition at line 336 of file PmeSolverUtil.h.

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

                                                                                                  : 
    pmeGrid(pmeGrid), jblock(jblock), kblock(kblock), data(NULL), multipleGridIndex(grid) {
      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;
    }

~PmeRealSpaceCompute()

virtual PmeRealSpaceCompute::~PmeRealSpaceCompute ( )

inlinevirtual

Definition at line 349 of file PmeSolverUtil.h.

{}

Member Function Documentation

calcGridCoord() [1/5]

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

inlinestatic

Definition at line 367 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)));
  }

calcGridCoord() [2/5]

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 373 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)));
  }

calcGridCoord() [3/5]

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 386 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)));
  }

calcGridCoord() [4/5]

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 399 of file PmeSolverUtil.h.

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

calcGridCoord() [5/5]

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 406 of file PmeSolverUtil.h.

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

copyAtoms()

virtual void PmeRealSpaceCompute::copyAtoms ( const int  numAtoms, const CudaAtom *  atoms  )

pure virtual

Implemented in CudaPmeRealSpaceCompute.

gatherForce()

virtual void PmeRealSpaceCompute::gatherForce ( Lattice &  lattice, CudaForce *  force  )

pure virtual

Implemented in CudaPmeRealSpaceCompute.

getData()

float* PmeRealSpaceCompute::getData ( )

inline

Definition at line 361 of file PmeSolverUtil.h.

References data.

{return data;}

getDataSize()

int PmeRealSpaceCompute::getDataSize ( )

inline

Definition at line 362 of file PmeSolverUtil.h.

References dataSize.

{return dataSize;}

setGrid()

void PmeRealSpaceCompute::setGrid ( unsigned int  i )

inline

Definition at line 363 of file PmeSolverUtil.h.

References multipleGridIndex.

                               {
    multipleGridIndex = i;
  }

spreadCharge()

virtual void PmeRealSpaceCompute::spreadCharge ( Lattice &  lattice )

pure virtual

Implemented in CudaPmeRealSpaceCompute.

Member Data Documentation

data

float* PmeRealSpaceCompute::data

protected

Definition at line 330 of file PmeSolverUtil.h.

Referenced by CudaPmeRealSpaceCompute::CudaPmeRealSpaceCompute(), CudaPmeRealSpaceCompute::gatherForce(), getData(), CudaPmeRealSpaceCompute::spreadCharge(), and CudaPmeRealSpaceCompute::~CudaPmeRealSpaceCompute().

dataSize

int PmeRealSpaceCompute::dataSize

protected

Definition at line 329 of file PmeSolverUtil.h.

Referenced by CudaPmeRealSpaceCompute::CudaPmeRealSpaceCompute(), getDataSize(), and PmeRealSpaceCompute().

jblock

const int PmeRealSpaceCompute::jblock

protected

Definition at line 332 of file PmeSolverUtil.h.

Referenced by PmeRealSpaceCompute().

kblock

const int PmeRealSpaceCompute::kblock

protected

Definition at line 332 of file PmeSolverUtil.h.

Referenced by PmeRealSpaceCompute().

multipleGridIndex

unsigned int PmeRealSpaceCompute::multipleGridIndex

protected

Definition at line 334 of file PmeSolverUtil.h.

Referenced by setGrid().

numAtoms

int PmeRealSpaceCompute::numAtoms

protected

Definition at line 321 of file PmeSolverUtil.h.

Referenced by CudaPmeRealSpaceCompute::copyAtoms(), CudaPmeRealSpaceCompute::gatherForce(), and CudaPmeRealSpaceCompute::spreadCharge().

pmeGrid

PmeGrid PmeRealSpaceCompute::pmeGrid

protected

Definition at line 323 of file PmeSolverUtil.h.

Referenced by CudaPmeRealSpaceCompute::gatherForce(), PmeRealSpaceCompute(), and CudaPmeRealSpaceCompute::spreadCharge().

xsize

int PmeRealSpaceCompute::xsize

protected

Definition at line 327 of file PmeSolverUtil.h.

Referenced by CudaPmeRealSpaceCompute::CudaPmeRealSpaceCompute(), CudaPmeRealSpaceCompute::gatherForce(), PmeRealSpaceCompute(), and CudaPmeRealSpaceCompute::spreadCharge().

y0

int PmeRealSpaceCompute::y0

protected

Definition at line 325 of file PmeSolverUtil.h.

Referenced by CudaPmeRealSpaceCompute::gatherForce(), PmeRealSpaceCompute(), and CudaPmeRealSpaceCompute::spreadCharge().

ysize

int PmeRealSpaceCompute::ysize

protected

Definition at line 327 of file PmeSolverUtil.h.

Referenced by CudaPmeRealSpaceCompute::CudaPmeRealSpaceCompute(), CudaPmeRealSpaceCompute::gatherForce(), PmeRealSpaceCompute(), and CudaPmeRealSpaceCompute::spreadCharge().

z0

int PmeRealSpaceCompute::z0

protected

Definition at line 325 of file PmeSolverUtil.h.

Referenced by CudaPmeRealSpaceCompute::gatherForce(), PmeRealSpaceCompute(), and CudaPmeRealSpaceCompute::spreadCharge().

zsize

int PmeRealSpaceCompute::zsize

protected

Definition at line 327 of file PmeSolverUtil.h.

Referenced by CudaPmeRealSpaceCompute::CudaPmeRealSpaceCompute(), CudaPmeRealSpaceCompute::gatherForce(), PmeRealSpaceCompute(), and CudaPmeRealSpaceCompute::spreadCharge().

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The documentation for this class was generated from the following file:

• PmeSolverUtil.h