src/kernel/xmdrun.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
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   9  *                        VERSION 3.2.0
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  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
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  35
  36 #ifndef _xmdrun_h
  37 #define _xmdrun_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #include <stdio.h>
  44 #include "typedefs.h"
  45 #include "network.h"
  46 #include "tgroup.h"
  47 #include "filenm.h"
  48 #include "mshift.h"
  49 #include "force.h"
  50 #include "time.h"
  51 #include "edsam.h"
  52 #include "mdebin.h"
  53 #include "vcm.h"
  54 #include "vsite.h"
  55 #include "gmx_wallcycle.h"
  56
  57 /* This file contains XMDRUN datatypes and function prototypes, grouped
  58  * neatly according to parts of the functionalisty
  59  */
  60
  61 /* GENERAL COUPLING THEORY (GCT) STUFF */
  62 enum { eoPres, eoEpot, eoVir, eoDist, eoMu, eoForce, eoFx, eoFy, eoFz,
  63        eoPx, eoPy, eoPz,
  64        eoPolarizability, eoDipole, eoObsNR,
  65        eoMemory=eoObsNR, eoInter, eoUseVirial,  eoCombRule, eoNR };
  66 extern const char *eoNames[eoNR];
  67
  68 typedef struct {
  69   int  at_i,at_j;       /* Atom type # for i and j                      */
  70   int  eObs;            /* Observable to couple to                      */
  71   bool bPrint;          /* Does this struct have to be printed          */
  72   real c6,c12;          /* Actual value of params                       */
  73   real xi_6,xi_12;      /* Constants for coupling C6 and C12            */
  74 } t_coupl_LJ;
  75
  76 typedef struct {
  77   int  at_i,at_j;       /* Atom type # for i and j                      */
  78   int  eObs;            /* Observable to couple to                      */
  79   bool bPrint;          /* Does this struct have to be printed          */
  80   real a,b,c;           /* Actual value of params                       */
  81   real xi_a,xi_b,xi_c;  /* Constants for coupling A, B and C            */
  82 } t_coupl_BU;
  83
  84 typedef struct {
  85   int  at_i;            /* Atom type                                    */
  86   int  eObs;            /* Observable to couple to                      */
  87   bool bPrint;          /* Does this struct have to be printed          */
  88   real Q;               /* Actual value of charge                       */
  89   real xi_Q;            /* Constant for coupling Q                      */
  90 } t_coupl_Q;
  91
  92 typedef struct {
  93   int       type;       /* Type number in the iparams struct    */
  94   int       eObs;       /* Observable to couple to              */
  95   t_iparams xi;         /* Parameters that need to be changed   */
  96   t_iparams iprint;
  97 } t_coupl_iparams;
  98
  99 typedef struct {
 100   real       act_value[eoObsNR];
 101   real       av_value [eoObsNR];
 102   real       ref_value[eoObsNR];
 103   bool       bObsUsed[eoObsNR];
 104   int        nLJ,nBU,nQ,nIP;
 105   t_coupl_LJ *tcLJ;
 106   t_coupl_BU *tcBU;
 107   t_coupl_Q  *tcQ;
 108   t_coupl_iparams *tIP;
 109   int        nmemory;
 110   bool       bInter;
 111   bool       bVirial;
 112   int        combrule;
 113 } t_coupl_rec;
 114
 115 extern void write_gct(const char *fn,t_coupl_rec *tcr,t_idef *idef);
 116
 117 extern void read_gct(const char *fn,t_coupl_rec *tcr);
 118
 119 extern void comm_tcr(FILE *log,t_commrec *cr,t_coupl_rec **tcr);
 120
 121 extern void copy_ff(t_coupl_rec *tcr,t_forcerec *fr,t_mdatoms *md,
 122                     t_idef *idef);
 123
 124 extern t_coupl_rec *init_coupling(FILE *log,int nfile, const t_filenm fnm[],
 125                                   t_commrec *cr,t_forcerec *fr,t_mdatoms *md,
 126                                   t_idef *idef);
 127
 128 extern void calc_force(int natom,rvec f[],rvec fff[]);
 129
 130 extern void calc_f_dev(int natoms,real charge[],rvec x[],rvec f[],
 131                        t_idef *idef,real *xiH,real *xiS);
 132
 133 extern void do_coupling(FILE *log,const output_env_t oenv,int nfile,
 134                         const t_filenm fnm[],
 135                         t_coupl_rec *tcr,real t,int step,real ener[],
 136                         t_forcerec *fr,t_inputrec *ir,bool bMaster,
 137                         t_mdatoms *md,t_idef *idef,real mu_aver,int nmols,
 138                         t_commrec *cr,matrix box,tensor virial,
 139                         tensor pres,rvec mu_tot,
 140                         rvec x[],rvec f[],bool bDoIt);
 141
 142 /* CODE TO ADD SPECIAL 2-DIMENSIONAL LENNARD-JONES CORRECTION TO FORCES AND ENERGY */
 143 extern void do_glas(FILE *log,int start,int homenr,rvec x[],rvec f[],
 144                     t_forcerec *fr,t_mdatoms *md,int atnr,t_inputrec *ir,
 145                     real ener[]);
 146
 147 extern real mol_dipole(int k0,int k1,rvec x[],real q[]);
 148 /* Calculate total dipole for group of atoms */
 149
 150 extern real calc_mu_aver(t_commrec *cr,rvec x[],real q[],rvec mu,
 151                          t_block *mols,t_mdatoms *md,int gnx,atom_id grpindex[]);
 152 /* Compute average dipole */
 153
 154 /********************************************************************/
 155 /* Force field scanning stuff */
 156 typedef struct {
 157   real tol,f_max,npow,epot,fac_epot,fac_pres,fac_msf,pres;
 158   int  molsize,nmol;
 159   bool bComb,bVerbose,bLogEps;
 160 } t_ffscan;
 161
 162
 163 extern bool update_forcefield(FILE *fplog,
 164                               int nfile,const t_filenm fnm[],t_forcerec *fr,
 165                               int natoms,rvec x[],matrix box);
 166 /* Modify the parameters. Return TRUE when the scan is finished. */
 167
 168 extern bool print_forcefield(FILE *fp,real ener[],int natoms,rvec f[],
 169                              rvec fshake[],rvec x[],t_block *mols,real mass[],
 170                              tensor pres);
 171 /* Print results. Return TRUE when the scan is finished. */
 172
 173 extern void set_ffvars(t_ffscan *ff);
 174 /* Set variables for force scanning */
 175
 176 #endif  /* _xmdrun_h */