include/ewald.h

   1 /*
   2  * $Id$
   3  *
   4  *       This source code is part of
   5  *
   6  *        G   R   O   M   A   C   S
   7  *
   8  * GROningen MAchine for Chemical Simulations
   9  *
  10  *               VERSION 2.0
  11  *
  12  * Copyright (c) 1991-1999
  13  * BIOSON Research Institute, Dept. of Biophysical Chemistry
  14  * University of Groningen, The Netherlands
  15  *
  16  * Please refer to:
  17  * GROMACS: A message-passing parallel molecular dynamics implementation
  18  * H.J.C. Berendsen, D. van der Spoel and R. van Drunen
  19  * Comp. Phys. Comm. 91, 43-56 (1995)
  20  *
  21  * Also check out our WWW page:
  22  * http://md.chem.rug.nl/~gmx
  23  * or e-mail to:
  24  * gromacs@chem.rug.nl
  25  *
  26  * And Hey:
  27  * Good ROcking Metal Altar for Chronical Sinners
  28  */
  29
  30 #ifndef _ewald_h
  31 #define _ewald_h
  32
  33 static char *SRCID_ewald_h = "$Id$";
  34
  35 #include <stdio.h>
  36 #include "typedefs.h"
  37 #include "complex.h"
  38 #include "fftgrid.h"
  39
  40 extern real calc_ewaldcoeff(real rc,real dtol);
  41 /* Determines the Ewald parameter, both for Ewald and PME */
  42
  43 extern real do_ewald(FILE *log,       bool bVerbose,
  44                      t_inputrec *ir,
  45                     rvec x[],        rvec f[],
  46                     real charge[],   rvec box,
  47                      t_commrec *cr,  t_nsborder *nsb,
  48                      matrix lrvir, real ewaldcoeff);
  49 /* Do an Ewald calculation for the long range electrostatics. */
  50
  51 #endif
  52
  53