ComputeEwald.C File Reference

#include "Node.h"
#include "PatchMap.h"
#include "PatchMap.inl"
#include "AtomMap.h"
#include "ComputeEwald.h"
#include "PatchMgr.h"
#include "Molecule.h"
#include "ReductionMgr.h"
#include "ComputeMgr.h"
#include "ComputeMgr.decl.h"
#include "ComputeNonbondedUtil.h"
#include "SimParameters.h"
#include "PmeBase.h"
#include <stdio.h>
#include "Debug.h"

Go to the source code of this file.

Classes
class	EwaldParticle

Macros
#define	MIN_DEBUG_LEVEL   1

Functions
static int *	generateAtomTypeTable (int ntypes)
static void	init_exp (float *xp, int K, float recip, float kappa)

Macro Definition Documentation

MIN_DEBUG_LEVEL

#define MIN_DEBUG_LEVEL   1

Copyright (c) 1995, 1996, 1997, 1998, 1999, 2000 by The Board of Trustees of the University of Illinois. All rights reserved.

Definition at line 27 of file ComputeEwald.C.

Function Documentation

generateAtomTypeTable()

static int* generateAtomTypeTable ( int  ntypes )

static

Definition at line 40 of file ComputeEwald.C.

Referenced by ComputeEwald::ComputeEwald().

                                              {
  int *table = new int[ntypes*ntypes];
  int ind = 0;
  for (int i=0; i<ntypes; i++) {
    for (int j=i; j<ntypes; j++) {
      table[ntypes*i+j] = table[ntypes*j+i] = ind++;
    }
  }
  return table;
}

init_exp()

static void init_exp ( float *  xp, int  K, float  recip, float  kappa  )

static

Definition at line 290 of file ComputeEwald.C.

References M_PI.

                                                                 {
  float piob = M_PI / kappa;
  piob *= piob;
  float fac = -piob*recip*recip;
  for (int i=0; i<= K; i++)
    xp[i] = exp(fac*i*i);
}