src/kernel/readir.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  * GRowing Old MAkes el Chrono Sweat
  28  */
  29
  30 #ifndef _readir_h
  31 #define _readir_h
  32
  33 static char *SRCID_readir_h = "$Id$";
  34
  35 #ifdef HAVE_IDENT
  36 #ident  "@(#) readir.h 1.20 9/30/97"
  37 #endif /* HAVE_IDENT */
  38
  39 #include "typedefs.h"
  40 #include "string2.h"
  41 #include "grompp.h"
  42
  43 enum { eshNONE, eshHBONDS, eshALLBONDS, eshHANGLES, eshALLANGLES, eshNR };
  44
  45 static char *constraints[eshNR+1]    = {
  46     "none", "h-bonds", "all-bonds", "h-angles", "all-angles", NULL
  47   };
  48
  49 typedef struct {
  50   int warnings;
  51   int nshake;
  52   real fourierspacing;
  53   int nprocs;
  54   int splitalg;
  55   char *title;
  56   char *cpp;
  57   char *include;
  58   char *define;
  59   char *SolventOpt;
  60   bool bGenVel;
  61   bool bGenPairs;
  62   real tempi;
  63   int  seed;
  64   int  eDisre;
  65   bool bMorse;
  66 } t_gromppopts;
  67
  68
  69 extern void init_ir(t_inputrec *ir, t_gromppopts *opts);
  70 /* Initiate stuff */
  71
  72 extern void check_ir(t_inputrec *ir, t_gromppopts *opts,int *nerror);
  73 /* Validate inputrec data.
  74  * Fatal errors will be added to nerror.
  75  */
  76
  77 extern void double_check(t_inputrec *ir,matrix box,t_molinfo *mol,int *nerror);
  78 /* Do more checks */
  79
  80 extern void triple_check(char *mdparin,t_inputrec *ir,t_topology *sys,
  81                          int *nerror);
  82 /* Do even more checks */
  83
  84 extern void get_ir(char *mdparin,char *mdparout,
  85                    t_inputrec *ir,t_gromppopts *opts,int *nerror);
  86 /* Read the input file, and retrieve data for inputrec.
  87  * More data are read, but the are only evaluated when the next
  88  * function is called. Also prints the input file back to mdparout.
  89  * Add errors no nerror.
  90  */
  91
  92 extern void do_index(char *ndx,
  93                      t_symtab   *symtab,
  94                      t_atoms    *atoms,bool bVerbose,
  95                      t_inputrec *ir,t_idef *idef,int *forward);
  96 /* Read the index file and assign grp numbers to atoms */
  97
  98 #endif  /* _readir_h */