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

Defines

#define MIN_DEBUG_LEVEL   1

Functions

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


Define Documentation

#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

static int* generateAtomTypeTable ( int  ntypes  )  [static]

Definition at line 40 of file ComputeEwald.C.

References j.

Referenced by ComputeEwald::ComputeEwald().

00040                                               {
00041   int *table = new int[ntypes*ntypes];
00042   int ind = 0;
00043   for (int i=0; i<ntypes; i++) {
00044     for (int j=i; j<ntypes; j++) {
00045       table[ntypes*i+j] = table[ntypes*j+i] = ind++;
00046     }
00047   }
00048   return table;
00049 }

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

Definition at line 290 of file ComputeEwald.C.

References M_PI.

00290                                                                  {
00291   float piob = M_PI / kappa;
00292   piob *= piob;
00293   float fac = -piob*recip*recip;
00294   for (int i=0; i<= K; i++)
00295     xp[i] = exp(fac*i*i);
00296 }


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