include/readinp.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
   8  *
   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  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
  17  * as published by the Free Software Foundation; either version 2
  18  * of the License, or (at your option) any later version.
  19  *
  20  * If you want to redistribute modifications, please consider that
  21  * scientific software is very special. Version control is crucial -
  22  * bugs must be traceable. We will be happy to consider code for
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  25  * files - if they are missing, get the official version at www.gromacs.org.
  26  *
  27  * To help us fund GROMACS development, we humbly ask that you cite
  28  * the papers on the package - you can find them in the top README file.
  29  *
  30  * For more info, check our website at http://www.gromacs.org
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  34  */
  35
  36 #ifndef _readinp_h
  37 #define _readinp_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #include "typedefs.h"
  44
  45 typedef struct {
  46   int  count; /* sort order for output  */
  47   bool bObsolete; /* whether it is an obsolete param value */
  48   bool bSet; /* whether it it has been read out */
  49   char *name; /* name of the parameter */
  50   char *value; /* parameter value string */
  51 } t_inpfile;
  52 /* entry in input files (like .mdp files).
  53  Initally read in with read_inpfile, then filled in with missing values
  54  through get_eint, get_ereal, etc. */
  55
  56
  57
  58 extern t_inpfile *read_inpfile(const char *fn,int *ninp,
  59                                char **cppopts);
  60 /* Create & populate a t_inpfile struct from values in file fn.
  61    fn = the file name
  62    ninp = the number of read parameters
  63    cppopts = the cpp-style options for #include paths and #defines */
  64
  65 extern void write_inpfile(const char *fn,int ninp,t_inpfile inp[],
  66                           bool bHaltOnUnknown);
  67
  68 extern void replace_inp_entry(int ninp,t_inpfile *inp,
  69                               const char *old_entry,const char *new_entry);
  70
  71 extern int get_eint(int *ninp,t_inpfile **inp,const char *name,int def);
  72
  73 extern gmx_large_int_t get_egmx_large_int(int *ninp,t_inpfile **inp,const char *name,gmx_large_int_t def);
  74
  75 extern double get_ereal(int *ninp,t_inpfile **inp,const char *name,double def);
  76
  77 extern const char *get_estr(int *ninp,t_inpfile **inp,const char *name,const char *def);
  78
  79 extern int get_eeenum(int *ninp,t_inpfile **inp,const char *name,const char **defs,
  80                       int *nerror,bool bPrintError);
  81 /* defs must be NULL terminated,
  82  * Add errors to nerror
  83  * When bPrintError=TRUE and invalid enum: print "ERROR: ..."
  84  */
  85
  86 extern int get_eenum(int *ninp,t_inpfile **inp,const char *name,const char **defs);
  87 /* defs must be NULL terminated */
  88
  89 /* Here are some macros to extract data from the inp structures.
  90  * Elements that are  removed  from the list after reading
  91  */
  92 #define REM_TYPE(name)       replace_inp_entry(ninp,inp,name,NULL)
  93 #define REPL_TYPE(old,new)   replace_inp_entry(ninp,inp,old,new)
  94 #define STYPE(name,var,def)  if ((tmp=get_estr(&ninp,&inp,name,def)) != NULL) strcpy(var,tmp)
  95 #define STYPENC(name,def) get_estr(&ninp,&inp,name,def)
  96 #define ITYPE(name,var,def)  var=get_eint(&ninp,&inp,name,def)
  97 #define STEPTYPE(name,var,def)  var=get_egmx_large_int(&ninp,&inp,name,def)
  98 #define RTYPE(name,var,def)  var=get_ereal(&ninp,&inp,name,def)
  99 #define ETYPE(name,var,defs) var=get_eenum(&ninp,&inp,name,defs)
 100 #define EETYPE(name,var,defs,nerr,bErr) var=get_eeenum(&ninp,&inp,name,defs,nerr,bErr)
 101 #define CCTYPE(s) STYPENC("\n; "s,NULL)
 102 #define CTYPE(s)  STYPENC("; "s,NULL)
 103 /* This last one prints a comment line where you can add some explanation */
 104
 105 /* This structure is used for parsing arguments off the comand line */
 106 enum {
 107   etINT, etGMX_LARGE_INT, etREAL, etTIME, etSTR,    etBOOL, etRVEC,   etENUM, etNR
 108 };
 109
 110 /* names to print in help info */
 111 static const char *argtp[etNR] = {
 112   "int", "step", "real", "time", "string", "bool", "vector", "enum"
 113 };
 114
 115 typedef struct {
 116   const char *option;
 117   bool bSet;
 118   int  type;
 119   union {
 120     void *v;   /* This is a nasty workaround, to be able to use initialized */
 121     int  *i;   /* arrays */
 122     gmx_large_int_t *is;
 123     real *r;
 124     const char **c; /* Must be pointer to string (when type == etSTR)         */
 125                /* or null terminated list of enums (when type == etENUM) */
 126     bool *b;
 127     rvec *rv;
 128   } u;
 129   const char *desc;
 130 } t_pargs;
 131
 132 extern void get_pargs(int *argc,char *argv[],int nparg,t_pargs pa[],
 133                       bool bKeepArgs);
 134 /* Read a number of arguments from the command line.
 135  * For etINT, etREAL and etCHAR an extra argument is read (when present)
 136  * for etBOOL the boolean option is changed to the negate value
 137  * If !bKeepArgs, the command line arguments are removed from the command line
 138  */
 139
 140 extern bool is_hidden(t_pargs *pa);
 141 /* Return TRUE when the option is a secret one */
 142
 143 extern char *pa_val(t_pargs *pa,char *buf, int sz);
 144 /* Return the value of pa in the provided buffer buf, of size sz.
 145  * The return value is also a pointer to buf.
 146  */
 147
 148 extern int opt2parg_int(const char *option,int nparg,t_pargs pa[]);
 149
 150 extern bool opt2parg_bool(const char *option,int nparg,t_pargs pa[]);
 151
 152 extern real opt2parg_real(const char *option,int nparg,t_pargs pa[]);
 153
 154 extern const char *opt2parg_str(const char *option,int nparg,t_pargs pa[]);
 155
 156 extern const char *opt2parg_enum(const char *option,int nparg,t_pargs pa[]);
 157
 158 extern bool opt2parg_bSet(const char *option,int nparg,t_pargs pa[]);
 159
 160 extern void print_pargs(FILE *fp, int npargs,t_pargs pa[],bool bLeadingSpace);
 161
 162 extern char *pargs_print_line(t_pargs *pa,bool bLeadingSpace);
 163
 164 extern void pr_enums(FILE *fp, int npargs,t_pargs pa[],int shell);
 165
 166 #endif