include/pme.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  * Getting the Right Output Means no Artefacts in Calculating Stuff
  31  */
  32
  33 #ifndef _pme_h
  34 #define _pme_h
  35
  36 static char *SRCID_pme_h = "$Id$";
  37 #ifdef HAVE_CONFIG_H
  38 #include <config.h>
  39 #endif
  40
  41 #include <stdio.h>
  42 #include "typedefs.h"
  43 #include "gmxcomplex.h"
  44 #include "fftgrid.h"
  45
  46 typedef real *splinevec[DIM];
  47
  48 extern real do_pme(FILE *log,       bool bVerbose,
  49                    t_inputrec *ir,
  50                    rvec x[],        rvec f[],
  51                    real charge[],   matrix box,
  52                    t_commrec *cr,
  53                    t_nsborder *nsb, t_nrnb *nrnb,
  54                    matrix lrvir,real ewaldcoeff,
  55                    bool bGatherOnly);
  56
  57 /* Do a PME calculation for the long range electrostatics.
  58  * If bGatherOnly is set, the energy from the last computation will be used, and
  59  * the forces will be interpolated at the new positions. No new solving is done then.
  60  */
  61
  62 extern void sum_qgrid(t_commrec *cr,t_nsborder *nsb,t_fftgrid *grid,bool bForward);
  63
  64 extern void init_pme(FILE *log,t_commrec *cr,
  65                      int nkx,int nky,int nkz,int pme_order,int homenr,
  66                      bool bOptFFT, int ewald_geometry);
  67
  68 /* Routine for spreading something on a grid. Can be misused for non-PME
  69  * related things. init_pme must be called before this guy.
  70  */
  71 extern t_fftgrid *spread_on_grid(FILE *logfile,   int homenr,
  72                                  int pme_order,   rvec x[],
  73                                  real charge[],   matrix box,
  74                                  bool bGatherOnly);
  75
  76 #endif