include/types/forcerec.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  * Green Red Orange Magenta Azure Cyan Skyblue
  28  */
  29
  30 enum { eNL_VDW, eNL_QQ, eNL_FREE, eNL_VDW_WAT, eNL_QQ_WAT, eNL_NR };
  31
  32 typedef struct {
  33   /* Cut-Off stuff */
  34   int  eBox;
  35   real rlist,rlistlong;
  36
  37   /* Dielectric constant resp. multiplication factor for charges */
  38   real zsquare,temp;
  39   real epsilon_r,epsfac;
  40
  41   /* Constants for reaction fields */
  42   bool bRF;
  43   real kappa,k_rf,c_rf;
  44
  45   /* Constant for long range dispersion correction (average dispersion) */
  46   real avcsix;
  47
  48   /* Fudge factors */
  49   real fudgeQQ;
  50
  51   /* Table stuff */
  52   bool bTab;
  53   real rtab;
  54   int  ntab;
  55   real tabscale;
  56   real *VFtab;
  57   real *VFtab14; /* special 1-4 tables to use when the ordinary
  58                   * tabulated coulomb interactions are LR shifted.
  59                   * not a pretty solution to double LJ, but it works.
  60                   * Erik 990903
  61                   */
  62
  63   /* PPPM & Shifting stuff */
  64   real rcoulomb_switch,rcoulomb;
  65   real *phi;
  66
  67   /* VdW stuff */
  68   real rvdw_switch,rvdw;
  69   real bham_b_max;
  70   real tabscale_exp;
  71
  72   /* Free energy ? */
  73   bool bPert;
  74
  75   /* NS Stuff */
  76   int  eeltype;
  77   int  vdwtype;
  78   int  cg0,hcg;
  79   int  ndelta;
  80   bool bWaterOpt;
  81   int  nWater,nWatMol;
  82   int  Dimension;
  83   bool bGrid,bDomDecomp;
  84   rvec *cg_cm;
  85   rvec *shift_vec;
  86
  87   /* The actual neighbor lists, short and long range, see enum above
  88    * for definition of neighborlist indices.
  89    */
  90   t_nblist nlist_sr[eNL_NR];
  91   t_nblist nlist_lr[eNL_NR];
  92
  93   /* This mask array of length nn determines whether or not this bit of the
  94    * neighbourlists should be computed. Usually all these are true of course,
  95    * but not when shells are used. During minimisation all the forces that
  96    * include shells are done, then after minimsation is converged the remaining
  97    * forces are computed.
  98    */
  99   /* bool *bMask; */
 100
 101   /* Twin Range stuff. */
 102   bool bTwinRange;
 103   int  nlr;
 104   rvec *flr;
 105   rvec *fshift_lr;
 106
 107   /* PME/Ewald stuff */
 108   bool bEwald;
 109   real ewaldcoeff;
 110
 111   /* Virial Stuff */
 112   rvec *fshift;
 113
 114   /* Free energy stuff */
 115   int     nmol;
 116   atom_id *mol_nr;
 117   real    *mol_epot;
 118   int     nstcalc;
 119
 120   /* Non bonded Parameter lists */
 121   int  ntype; /* Number of atom types */
 122   bool bBHAM;
 123   real *nbfp;
 124 } t_forcerec;
 125
 126 #define C6(nbfp,ntp,ai,aj)     (nbfp)[2*((ntp)*(ai)+(aj))]
 127 #define C12(nbfp,ntp,ai,aj)    (nbfp)[2*((ntp)*(ai)+(aj))+1]
 128 #define BHAMC(nbfp,ntp,ai,aj)  (nbfp)[3*((ntp)*(ai)+(aj))]
 129 #define BHAMA(nbfp,ntp,ai,aj)  (nbfp)[3*((ntp)*(ai)+(aj))+1]
 130 #define BHAMB(nbfp,ntp,ai,aj)  (nbfp)[3*((ntp)*(ai)+(aj))+2]