include/ewald_util.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 3.1
  11  * Copyright (c) 1991-2001, University of Groningen, The Netherlands
  12  * This program is free software; you can redistribute it and/or
  13  * modify it under the terms of the GNU General Public License
  14  * as published by the Free Software Foundation; either version 2
  15  * of the License, or (at your option) any later version.
  16  *
  17  * If you want to redistribute modifications, please consider that
  18  * scientific software is very special. Version control is crucial -
  19  * bugs must be traceable. We will be happy to consider code for
  20  * inclusion in the official distribution, but derived work must not
  21  * be called official GROMACS. Details are found in the README & COPYING
  22  * files - if they are missing, get the official version at www.gromacs.org.
  23  *
  24  * To help us fund GROMACS development, we humbly ask that you cite
  25  * the papers on the package - you can find them in the top README file.
  26  *
  27  * For more info, check our website at http://www.gromacs.org
  28  *
  29  * And Hey:
  30  * Grunge ROck MAChoS
  31  */
  32
  33 #ifndef _ewald_util_h
  34 #define _ewald_util_h
  35
  36
  37 #ifdef HAVE_CONFIG_H
  38 #include <config.h>
  39 #endif
  40
  41 #include <math.h>
  42 #include "typedefs.h"
  43 #include "gmxcomplex.h"
  44
  45
  46 extern real ewald_LRcorrection(FILE *fp,t_nsborder *nsb,
  47                                t_commrec *cr,t_forcerec *fr,
  48                                real charge[],t_block *excl,rvec x[],
  49                                matrix box,rvec mu_tot, real qsum,
  50                                int ewald_geometry,
  51                                real surface_eps,matrix lrvir);
  52 /* Calculate the Long range correction to ewald, due to
  53  * 1-4 interactions, surface dipole term and charge terms
  54  */
  55
  56 extern real calc_ewaldcoeff(real rc,real dtol);
  57 /* Determines the Ewald parameter, both for Ewald and PME */
  58 #endif