src/local/do_gct.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  * Great Red Oystrich Makes All Chemists Sane
  28  */
  29
  30 #ifndef _do_gct_h
  31 #define _do_gct_h
  32
  33 static char *SRCID_do_gct_h = "$Id$";
  34
  35 #include <stdio.h>
  36 #include "typedefs.h"
  37 #include "filenm.h"
  38 #include "network.h"
  39
  40 enum { eoPres, eoEpot, eoVir, eoDist, eoMu, eoForce, eoFx, eoFy, eoFz,
  41        eoPx, eoPy, eoPz, eoObsNR,
  42        eoPolarizability=eoObsNR, eoDipole,
  43        eoMemory, eoInter, eoUseVirial,  eoNR };
  44 extern char *eoNames[eoNR];
  45
  46 typedef struct {
  47   int  at_i,at_j;       /* Atom type # for i and j                      */
  48   int  eObs;            /* Observable to couple to                      */
  49   bool bPrint;          /* Does this struct have to be printed          */
  50   real c6,c12;          /* Actual value of params                       */
  51   real xi_6,xi_12;      /* Constants for coupling C6 and C12            */
  52 } t_coupl_LJ;
  53
  54 typedef struct {
  55   int  at_i,at_j;       /* Atom type # for i and j                      */
  56   int  eObs;            /* Observable to couple to                      */
  57   bool bPrint;          /* Does this struct have to be printed          */
  58   real a,b,c;           /* Actual value of params                       */
  59   real xi_a,xi_b,xi_c;  /* Constants for coupling A, B and C            */
  60 } t_coupl_BU;
  61
  62 typedef struct {
  63   int  at_i;            /* Atom type                                    */
  64   int  eObs;            /* Observable to couple to                      */
  65   bool bPrint;          /* Does this struct have to be printed          */
  66   real Q;               /* Actual value of charge                       */
  67   real xi_Q;            /* Constant for coupling Q                      */
  68 } t_coupl_Q;
  69
  70 typedef struct {
  71   int       type;       /* Type number in the iparams struct    */
  72   int       eObs;       /* Observable to couple to              */
  73   t_iparams xi;         /* Parameters that need to be changed   */
  74   t_iparams iprint;
  75 } t_coupl_iparams;
  76
  77 typedef struct {
  78   real       act_value[eoObsNR];
  79   real       av_value [eoObsNR];
  80   real       ref_value[eoObsNR];
  81   bool       bObsUsed[eoObsNR];
  82   int        nLJ,nBU,nQ,nIP;
  83   t_coupl_LJ *tcLJ;
  84   t_coupl_BU *tcBU;
  85   t_coupl_Q  *tcQ;
  86   t_coupl_iparams *tIP;
  87   real       polarizability;
  88   real       dipole;
  89   int        nmemory;
  90   bool       bInter;
  91   bool       bVirial;
  92 } t_coupl_rec;
  93
  94 extern void write_gct(char *fn,t_coupl_rec *tcr,t_idef *idef);
  95
  96 extern void read_gct(char *fn,t_coupl_rec *tcr);
  97
  98 extern void comm_tcr(FILE *log,t_commrec *cr,t_coupl_rec **tcr);
  99
 100 extern void copy_ff(t_coupl_rec *tcr,t_forcerec *fr,t_mdatoms *md,
 101                     t_idef *idef);
 102
 103 extern t_coupl_rec *init_coupling(FILE *log,int nfile,t_filenm fnm[],
 104                                   t_commrec *cr,t_forcerec *fr,t_mdatoms *md,
 105                                   t_idef *idef);
 106
 107 extern void calc_force(int natom,rvec f[],rvec fff[]);
 108
 109 extern void calc_f_dev(int natoms,real charge[],rvec x[],rvec f[],
 110                        t_idef *idef,real *xiH,real *xiS);
 111
 112 extern void do_coupling(FILE *log,int nfile,t_filenm fnm[],
 113                         t_coupl_rec *tcr,real t,int step,real ener[],
 114                         t_forcerec *fr,t_inputrec *ir,bool bMaster,
 115                         t_mdatoms *md,t_idef *idef,real mu_aver,int nmols,
 116                         t_commrec *cr,matrix box,tensor virial,
 117                         tensor pres,rvec mu_tot,
 118                         rvec x[],rvec f[],bool bDoIt);
 119
 120 #endif