src/local/init_sh.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 _init_sh_h
  31 #define _init_sh_h
  32
  33 static char *SRCID_init_sh_h = "$Id$";
  34
  35 #include <stdio.h>
  36 #include "typedefs.h"
  37
  38 typedef struct {
  39   int     nnucl;
  40   atom_id shell;                /* The shell id                         */
  41   atom_id nucl1,nucl2,nucl3;    /* The nuclei connected to the shell    */
  42   real    k;                    /* force constant                       */
  43   real    k_1;                  /* 1 over force constant                */
  44 } t_shell;
  45
  46 extern t_shell *init_shells(FILE *log,int start,int homenr,
  47                             t_idef *idef,t_mdatoms *md,int *nshell);
  48
  49 extern int relax_shells(FILE *log,t_commrec *cr,bool bVerbose,
  50                         int mdstep,t_parm *parm,bool bDoNS,bool bStopCM,
  51                         t_topology *top,real ener[],
  52                         rvec x[],rvec vold[],rvec v[],rvec vt[],rvec f[],
  53                         rvec buf[],t_mdatoms *md,t_nsborder *nsb,t_nrnb *nrnb,
  54                         t_graph *graph,t_groups *grps,tensor vir_part,
  55                         int nshell,t_shell shells[],t_forcerec *fr,
  56                         char *traj,real t,real lambda,
  57                         int natoms,matrix box,bool *bConverged);
  58
  59 #endif