include/pppm.h

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
  16  * modify it under the terms of the GNU General Public License
  17  * as published by the Free Software Foundation; either version 2
  18  * of the License, or (at your option) any later version.
  19  *
  20  * If you want to redistribute modifications, please consider that
  21  * scientific software is very special. Version control is crucial -
  22  * bugs must be traceable. We will be happy to consider code for
  23  * inclusion in the official distribution, but derived work must not
  24  * be called official GROMACS. Details are found in the README & COPYING
  25  * files - if they are missing, get the official version at www.gromacs.org.
  26  *
  27  * To help us fund GROMACS development, we humbly ask that you cite
  28  * the papers on the package - you can find them in the top README file.
  29  *
  30  * For more info, check our website at http://www.gromacs.org
  31  *
  32  * And Hey:
  33  * Gromacs Runs On Most of All Computer Systems
  34  */
  35
  36 #ifndef _pppm_h
  37 #define _pppm_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #include <stdio.h>
  44 #include "typedefs.h"
  45 #include "gmxcomplex.h"
  46 #include "fftgrid.h"
  47
  48 extern int gmx_pppm_init(FILE *log,      t_commrec *cr,
  49                          const output_env_t oenv, bool bVerbose,
  50                          bool bOld,      matrix box,
  51                          char *ghatfn,   t_inputrec *ir,
  52                          bool bReproducible);
  53 /* Setup stuff for PPPM.
  54  * Either reads a ghat function from file (when the file exists)
  55  * or generate a ghat function from scratch.
  56  */
  57
  58 extern int gmx_pppm_do(FILE *log,       gmx_pme_t pme,
  59                        bool bVerbose,
  60                        rvec x[],        rvec f[],
  61                        real charge[],   rvec box,
  62                        real phi[],      t_commrec *cr,
  63                        int start,       int nt,
  64                        t_nrnb *nrnb,
  65                        int pme_order,   real *energy);
  66 /* Do a PPPM calculation for the long range electrostatics. */
  67
  68 /******************************************************************
  69  *
  70  *   ROUTINES FOR GHAT MANIPULATION
  71  *
  72  ******************************************************************/
  73
  74 extern real gk(real k,real rc,real r1);
  75 /* Compute the Ghat function for a single k-value */
  76
  77 extern real gknew(real k,real rc,real r1);
  78 /* Compute the (new!) Ghat function for a single k-value */
  79
  80 extern void pr_scalar_gk(const char *fn,const output_env_t oenv,
  81                          int nx,int ny,int nz, rvec box,real ***ghat);
  82
  83 extern void mk_ghat(FILE *fp,int nx,int ny,int nz,
  84                     real ***ghat, rvec box,real r1,real rc,bool bSym,bool bOld);
  85 /* Generate a Ghat function from scratch. The ghat grid should
  86  * be allocated using the mk_rgrid function. When bSym, only
  87  * the first octant of the function is generated by direct calculation
  88  * and the above mentioned function is called for computing the rest.
  89  * When !bOld a new experimental function form will be used.
  90  */
  91
  92 extern real ***rd_ghat(FILE *log,const output_env_t oenv,char *fn,ivec igrid,
  93                        rvec gridspacing, rvec beta,int *porder,
  94                        real *rshort,real *rlong);
  95 /* Read a Ghat function from a file as generated by the program
  96  * mk_ghat. The grid size (number of grid points) is returned in
  97  * igrid, the space between grid points in gridspacing,
  98  * beta is a constant that determines the contribution of first
  99  * and second neighbours in the grid to the force
 100  * (See Luty et al. JCP 103 (1995) 3014)
 101  * porder determines whether 8 (when porder = 1) or 27 (when
 102  * porder = 2) neighbouring grid points are used for spreading
 103  * the charge.
 104  * rshort and rlong are the lengths used for generating the Ghat
 105  * function.
 106  */
 107
 108 extern void wr_ghat(const char *fn,const output_env_t oenv,
 109                     int n1max,int n2max, int n3max,real h1,
 110                     real h2,real h3,real ***ghat,int nalias,
 111                     int porder,int niter,bool bSym,rvec beta,
 112                     real r1,real rc,real pval,real zval,real eref,real qopt);
 113 /* Write a ghat file. (see above) */
 114
 115 #endif