include/pppm.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 _pppm_h
  31 #define _pppm_h
  32
  33 static char *SRCID_pppm_h = "$Id$";
  34
  35 #include <stdio.h>
  36 #include "typedefs.h"
  37 #include "complex.h"
  38 #include "fftgrid.h"
  39
  40 extern void init_pppm(FILE *log,t_commrec *cr,t_nsborder *nsb,
  41                       bool bVerbose,bool bOld,
  42                       rvec box,char *ghatfn,t_inputrec *ir);
  43 /* Setup stuff for PPPM.
  44  * Either reads a ghat function from file (when the file exists)
  45  * or generate a ghat function from scratch.
  46  */
  47
  48 extern real do_pppm(FILE *log,       bool bVerbose,
  49                     rvec x[],        rvec f[],
  50                     real charge[],   rvec box,
  51                     real phi[],      t_commrec *cr,
  52                     t_nsborder *nsb, t_nrnb *nrnb);
  53 /* Do a PPPM calculation for the long range electrostatics. */
  54
  55 extern real do_opt_pppm(FILE *log,       bool bVerbose,
  56                         t_inputrec *ir,  int natoms,
  57                         rvec x[],        rvec f[],
  58                         real charge[],   rvec box,
  59                         real phi[],      t_commrec *cr,
  60                         t_nrnb *nrnb,    rvec beta,
  61                         t_fftgrid *grid, bool bOld);
  62 /* Do a PPPM setup (generate grid etc.) and a calculation as well
  63  * the grid should be initiated beforehand.
  64  */
  65
  66 void calc_invh(rvec box,int nx,int ny,int nz,rvec invh);
  67
  68
  69 #endif
  70
  71