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
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  26  *
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  34  */
  35
  36 #ifndef _coulomb_h
  37 #define _coulomb_h
  38
  39 #include <stdio.h>
  40 #include "typedefs.h"
  41
  42 #ifdef __cplusplus
  43 extern "C" {
  44 #endif
  45
  46 /* Ewald related stuff */
  47
  48 void
  49 init_ewald_tab(ewald_tab_t *et, const t_commrec *cr, const t_inputrec *ir,
  50                    FILE *fp);
  51 /* initialize the ewald table (as found in the t_forcerec) */
  52
  53 real
  54 calc_ewaldcoeff(real rc,real dtol);
  55 /* Determines the Ewald parameter, both for Ewald and PME */
  56
  57
  58 real
  59 do_ewald(FILE *log,       gmx_bool bVerbose,
  60          t_inputrec *ir,
  61          rvec x[],        rvec f[],
  62          real chargeA[],  real chargeB[],
  63          rvec box,
  64          t_commrec *cr,  int natoms,
  65          matrix lrvir,   real ewaldcoeff,
  66          real lambda,    real *dvdlambda,
  67          ewald_tab_t et);
  68 /* Do an Ewald calculation for the long range electrostatics. */
  69
  70 real
  71 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 void
  88 set_shift_consts(FILE *log,real r1,real rc,rvec box,
  89                              t_forcerec *fr);
  90
  91 real
  92 shift_LRcorrection(FILE *fp,int start,int natoms,
  93                                t_commrec *cr,t_forcerec *fr,
  94                                real charge[],t_blocka *excl,rvec x[],
  95                                gmx_bool bOld,matrix box,matrix lrvir);
  96 /* Calculate the self energy and forces
  97  * when using long range electrostatics methods.
  98  * Part of this is a constant, it is computed only once and stored in
  99  * a local variable. The remainder is computed every step.
 100  * PBC is taken into account. (Erik L.)
 101  */
 102
 103 #ifdef __cplusplus
 104 }
 105 #endif
 106
 107 #endif
 108
 109