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.
  19  *
  20  * If you want to redistribute modifications, please consider that
  21  * scientific software is very special. Version control is crucial -
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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 extern real calc_ewaldcoeff(real rc,real dtol);
  48 /* Determines the Ewald parameter, both for Ewald and PME */
  49
  50 extern real do_ewald(FILE *log,       bool bVerbose,
  51                      t_inputrec *ir,
  52                      rvec x[],        rvec f[],
  53                      real chargeA[],  real chargeB[],
  54                      rvec box,
  55                      t_commrec *cr,  int natoms,
  56                      matrix lrvir,   real ewaldcoeff,
  57                      real lambda,    real *dvdlambda);
  58 /* Do an Ewald calculation for the long range electrostatics. */
  59
  60 extern real ewald_LRcorrection(FILE *fp,
  61                                int start,int end,
  62                                t_commrec *cr,t_forcerec *fr,
  63                                real *chargeA,real *chargeB,
  64                                t_blocka *excl,rvec x[],
  65                                matrix box,rvec mu_tot[],
  66                                int ewald_geometry,real epsilon_surface,
  67                                real lambda,real *dvdlambda,
  68                                real *vdip,real *vcharge);
  69 /* Calculate the Long range correction to ewald, due to
  70  * 1-4 interactions, surface dipole term and charge terms
  71  */
  72
  73 /* Routines to set global constants for speeding up the calculation
  74  * of potentials and forces.
  75  */
  76 extern void set_shift_consts(FILE *log,real r1,real rc,rvec box,
  77                              t_forcerec *fr);
  78
  79 extern real shift_LRcorrection(FILE *fp,int start,int natoms,
  80                                t_commrec *cr,t_forcerec *fr,
  81                                real charge[],t_blocka *excl,rvec x[],
  82                                bool bOld,matrix box,matrix lrvir);
  83 /* Calculate the self energy and forces
  84  * when using long range electrostatics methods.
  85  * Part of this is a constant, it is computed only once and stored in
  86  * a local variable. The remainder is computed every step.
  87  * PBC is taken into account. (Erik L.)
  88  */
  89
  90
  91 #endif
  92
  93