include/inloop.h

   1 /*
   2  * $Id$
   3  *
   4  *       This source code is part of
   5  *
   6  *        G   R   O   M   A   C   S
   7  *
   8  * GROningen MAchine for Chemical Simulations
   9  *
  10  *               VERSION 2.0
  11  *
  12  * Copyright (c) 1991-1999
  13  * BIOSON Research Institute, Dept. of Biophysical Chemistry
  14  * University of Groningen, The Netherlands
  15  *
  16  * Please refer to:
  17  * GROMACS: A message-passing parallel molecular dynamics implementation
  18  * H.J.C. Berendsen, D. van der Spoel and R. van Drunen
  19  * Comp. Phys. Comm. 91, 43-56 (1995)
  20  *
  21  * Also check out our WWW page:
  22  * http://md.chem.rug.nl/~gmx
  23  * or e-mail to:
  24  * gromacs@chem.rug.nl
  25  *
  26  * And Hey:
  27  * Good ROcking Metal Altar for Chronical Sinners
  28  */
  29 static char *SRCID_inloop_h = "$Id$";
  30
  31
  32 #ifndef _in_loop_h_
  33 #define _in_loop_h_
  34
  35 #include "typedefs.h"
  36
  37 /******************************************************************
  38  *
  39  *        C    I N N E R   L O O P S
  40  *
  41  ******************************************************************/
  42 extern void c_coul(real ix,real iy,real iz,real qi,
  43                    real pos[],int nj,t_nl_j jjnr[],
  44                    real charge[],
  45                    real faction[],real fip[3],
  46                    real *Vc);
  47
  48 extern void c_ljc(real ix,real iy,real iz,real qi,
  49                   real pos[],int nj,int type[],t_nl_j jjnr[],
  50                   real charge[],real nbfp[],
  51                   real faction[],real fip[],
  52                   real *Vc,real *Vnb);
  53
  54 extern void c_bham(real ix,real iy,real iz,real qi,
  55                    real pos[],int nj,int type[],t_nl_j jjnr[],
  56                    real charge[],real nbfp[],
  57                    real faction[],real fip[],
  58                    real *Vc,real *Vnb);
  59
  60 extern void c_water(int  i0,real xw[],real eps,
  61                     real pos[],int nj,int type[],t_nl_j jjnr[],
  62                     real charge[],real nbfp[],
  63                     real faction[],real fw[],
  64                     real *Vc,real *Vnb);
  65 /* Water loop */
  66
  67 extern void c_wcoul(int  i0,real xw[],real eps,
  68                     real pos[],int nj,t_nl_j jjnr[],
  69                     real charge[],real faction[],real fw[],real *Vc);
  70 /* Water loop including only coulomb */
  71
  72 extern void c_ljcfree(real ix,real iy,real iz,int inr,
  73                       real pos[],int nj,t_nl_j jjnr[],
  74                       int  typeA[],  int typeB[],
  75                       real eps,
  76                       real chargeA[],real chargeB[],
  77                       real nbfpA[],  real nbfpB[],
  78                       real faction[],real fip[],
  79                       real *Vc,      real *Vnb,
  80                       real lambda,   real *dvdlambda,
  81                       real k_rf,     real c_rf,
  82                       real tfac,real trunctab[]);
  83 /* LJ+Coulomb with free energy perturbation calculation
  84  * This also contains a reaction field term. If rffac is zero,
  85  * no RF is applied.
  86  */
  87
  88 extern void c_free(real ix,real iy,real iz,int inr,
  89                    real pos[],int nj,t_nl_j jjnr[],
  90                    int  typeA[],  int typeB[],
  91                    real epsilon,
  92                    real chargeA[],real chargeB[],
  93                    real nbfpA[],  real nbfpB[],
  94                    real faction[],real fip[],
  95                    real *Vc,      real *Vnb,
  96                    real lambda,   real *dvdlambda,
  97                    int  ntab,     real tabscale,
  98                    real VFtab[]);
  99 /* LJ+Coulomb with free energy perturbation calculation
 100  * Potential and forces are calculated using tables.
 101  */
 102
 103 extern void c_tab(real ix,real iy,real iz,real qi,
 104                   real pos[],int nj,int type[],int jjnr[],real charge[],
 105                   real nbfp[],real faction[],real fip[],
 106                   real *Vc,real *Vnb,int ntab,real tabscale,real VFtab[]);
 107
 108 extern void c_bhamtab(real ix,real iy,real iz,real qi,
 109                       real pos[],int nj,int type[],int jjnr[],real charge[],
 110                       real nbfp[],real faction[],real fip[],
 111                       real *Vc,real *Vnb,int ntab,
 112                       real tabscale,real tabscale_bham,real VFtab[]);
 113
 114 extern void c_coultab(real ix,real iy,real iz,real qi,
 115                       real pos[],int nj,int jjnr[],real charge[],
 116                       real faction[],real fip[],
 117                       real *Vc,int ntab,real tabscale,real VFtab[]);
 118 /* These two routines calculate force based on tables.
 119  * The first does both LJ and Coulomn, while the second only does coulomb.
 120  * More info in inloopc.c
 121  */
 122 extern void c_watertab(int i0,real xw[],real fudge,
 123                        real pos[],int nj,int type[],t_nl_j jjnr[],
 124                        real charge[],real nbfp[],
 125                        real faction[],real fw[],
 126                        real *Vc,real *Vnb,int ntab,real tabscale,real VFtab[]);
 127 /* Water loop including tables */
 128
 129 void c_wcoultab(int i0,real xw[],real fudge,
 130                 real pos[],int nj,t_nl_j jjnr[],
 131                 real charge[],real faction[],real fw[],
 132                 real *Vc,int ntab,real tabscale,real VFtab[]);
 133 /*  Water loop including only coulomb, but with a table function */
 134
 135 #endif /* _in_loop_h_ */