include/coulomb.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.
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  20  * If you want to redistribute modifications, please consider that
  21  * scientific software is very special. Version control is crucial -
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  26  *
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  35
  36 #ifndef _coulomb_h
  37 #define _coulomb_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #include <stdio.h>
  44 #include "typedefs.h"
  45
  46 /* Ewald related stuff */
  47
  48 void init_ewald_tab(ewald_tab_t *et, const t_commrec *cr, const t_inputrec *ir,
  49                     FILE *fp);
  50 /* initialize the ewald table (as found in the t_forcerec) */
  51
  52 extern real calc_ewaldcoeff(real rc,real dtol);
  53 /* Determines the Ewald parameter, both for Ewald and PME */
  54
  55
  56 extern real do_ewald(FILE *log,       bool bVerbose,
  57                      t_inputrec *ir,
  58                      rvec x[],        rvec f[],
  59                      real chargeA[],  real chargeB[],
  60                      rvec box,
  61                      t_commrec *cr,  int natoms,
  62                      matrix lrvir,   real ewaldcoeff,
  63                      real lambda,    real *dvdlambda,
  64                      ewald_tab_t et);
  65 /* Do an Ewald calculation for the long range electrostatics. */
  66
  67 extern real ewald_LRcorrection(FILE *fp,
  68                                int start,int end,
  69                                t_commrec *cr,t_forcerec *fr,
  70                                real *chargeA,real *chargeB,
  71                                t_blocka *excl,rvec x[],
  72                                matrix box,rvec mu_tot[],
  73                                int ewald_geometry,real epsilon_surface,
  74                                real lambda,real *dvdlambda,
  75                                real *vdip,real *vcharge);
  76 /* Calculate the Long range correction to ewald, due to
  77  * 1-4 interactions, surface dipole term and charge terms
  78  */
  79
  80 /* Routines to set global constants for speeding up the calculation
  81  * of potentials and forces.
  82  */
  83 extern void set_shift_consts(FILE *log,real r1,real rc,rvec box,
  84                              t_forcerec *fr);
  85
  86 extern real shift_LRcorrection(FILE *fp,int start,int natoms,
  87                                t_commrec *cr,t_forcerec *fr,
  88                                real charge[],t_blocka *excl,rvec x[],
  89                                bool bOld,matrix box,matrix lrvir);
  90 /* Calculate the self energy and forces
  91  * when using long range electrostatics methods.
  92  * Part of this is a constant, it is computed only once and stored in
  93  * a local variable. The remainder is computed every step.
  94  * PBC is taken into account. (Erik L.)
  95  */
  96
  97
  98 #endif
  99
 100