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 -
  22  * bugs must be traceable. We will be happy to consider code for
  23  * inclusion in the official distribution, but derived work must not
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  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.
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  34  */
  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 #ifdef __cplusplus
  47 extern "C" {
  48 #endif
  49
  50 /* Ewald related stuff */
  51
  52 void init_ewald_tab(ewald_tab_t *et, const t_commrec *cr, const t_inputrec *ir,
  53                     FILE *fp);
  54 /* initialize the ewald table (as found in the t_forcerec) */
  55
  56 extern real calc_ewaldcoeff(real rc,real dtol);
  57 /* Determines the Ewald parameter, both for Ewald and PME */
  58
  59
  60 extern real do_ewald(FILE *log,       bool bVerbose,
  61                      t_inputrec *ir,
  62                      rvec x[],        rvec f[],
  63                      real chargeA[],  real chargeB[],
  64                      rvec box,
  65                      t_commrec *cr,  int natoms,
  66                      matrix lrvir,   real ewaldcoeff,
  67                      real lambda,    real *dvdlambda,
  68                      ewald_tab_t et);
  69 /* Do an Ewald calculation for the long range electrostatics. */
  70
  71 extern real ewald_LRcorrection(FILE *fp,
  72                                int start,int end,
  73                                t_commrec *cr,t_forcerec *fr,
  74                                real *chargeA,real *chargeB,
  75                                t_blocka *excl,rvec x[],
  76                                matrix box,rvec mu_tot[],
  77                                int ewald_geometry,real epsilon_surface,
  78                                real lambda,real *dvdlambda,
  79                                real *vdip,real *vcharge);
  80 /* Calculate the Long range correction to ewald, due to
  81  * 1-4 interactions, surface dipole term and charge terms
  82  */
  83
  84 /* Routines to set global constants for speeding up the calculation
  85  * of potentials and forces.
  86  */
  87 extern void set_shift_consts(FILE *log,real r1,real rc,rvec box,
  88                              t_forcerec *fr);
  89
  90 extern real shift_LRcorrection(FILE *fp,int start,int natoms,
  91                                t_commrec *cr,t_forcerec *fr,
  92                                real charge[],t_blocka *excl,rvec x[],
  93                                bool bOld,matrix box,matrix lrvir);
  94 /* Calculate the self energy and forces
  95  * when using long range electrostatics methods.
  96  * Part of this is a constant, it is computed only once and stored in
  97  * a local variable. The remainder is computed every step.
  98  * PBC is taken into account. (Erik L.)
  99  */
 100
 101 #ifdef __cplusplus
 102 }
 103 #endif
 104
 105 #endif
 106
 107