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
  23  * inclusion in the official distribution, but derived work must not
  24  * be called official GROMACS. Details are found in the README & COPYING
  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
  31  *
  32  * And Hey:
  33  * Gromacs Runs On Most of All Computer Systems
  34  */
  35
  36 #ifndef _readinp_h
  37 #define _readinp_h
  38
  39 #include "typedefs.h"
  40 #include "warninp.h"
  41
  42
  43 #ifdef __cplusplus
  44 extern "C" {
  45 #endif
  46
  47 typedef struct {
  48   int  count; /* sort order for output  */
  49   gmx_bool bObsolete; /* whether it is an obsolete param value */
  50   gmx_bool bSet; /* whether it it has been read out */
  51   char *name; /* name of the parameter */
  52   char *value; /* parameter value string */
  53   int inp_count; /* number of einps read. Only valid for the first item
  54                                           in the inpfile list. */
  55 } t_inpfile;
  56 /* entry in input files (like .mdp files).
  57  Initally read in with read_inpfile, then filled in with missing values
  58  through get_eint, get_ereal, etc. */
  59
  60
  61
  62 t_inpfile *read_inpfile(const char *fn,int *ninp,
  63                                char **cppopts,
  64                                warninp_t wi);
  65 /* Create & populate a t_inpfile struct from values in file fn.
  66    fn = the file name
  67    ninp = the number of read parameters
  68    cppopts = the cpp-style options for #include paths and #defines */
  69
  70 void write_inpfile(const char *fn,int ninp,t_inpfile inp[],
  71                           gmx_bool bHaltOnUnknown,
  72                           warninp_t wi);
  73
  74 void replace_inp_entry(int ninp,t_inpfile *inp,
  75                               const char *old_entry,const char *new_entry);
  76
  77 int get_eint(int *ninp,t_inpfile **inp,const char *name,int def,
  78                       warninp_t wi);
  79
  80 gmx_large_int_t get_egmx_large_int(int *ninp,t_inpfile **inp,
  81                                           const char *name,gmx_large_int_t def,
  82                                           warninp_t);
  83
  84 double get_ereal(int *ninp,t_inpfile **inp,const char *name,double def,
  85                         warninp_t wi);
  86
  87 const char *get_estr(int *ninp,t_inpfile **inp,const char *name,const char *def);
  88
  89 int get_eeenum(int *ninp,t_inpfile **inp,const char *name,const char **defs,
  90                       warninp_t wi);
  91 /* defs must be NULL terminated */
  92
  93 int get_eenum(int *ninp,t_inpfile **inp,const char *name,const char **defs);
  94 /* defs must be NULL terminated */
  95
  96 /* Here are some dirty macros to extract data from the inp structures.
  97  * Most macros assume the variables ninp, inp and wi are present.
  98  * Elements are removed from the list after reading.
  99  */
 100 #define REM_TYPE(name)       replace_inp_entry(ninp,inp,name,NULL)
 101 #define REPL_TYPE(old,new)   replace_inp_entry(ninp,inp,old,new)
 102 #define STYPE(name,var,def)  if ((tmp=get_estr(&ninp,&inp,name,def)) != NULL) strcpy(var,tmp)
 103 #define STYPENC(name,def) get_estr(&ninp,&inp,name,def)
 104 #define ITYPE(name,var,def)  var=get_eint(&ninp,&inp,name,def,wi)
 105 #define STEPTYPE(name,var,def)  var=get_egmx_large_int(&ninp,&inp,name,def,wi)
 106 #define RTYPE(name,var,def)  var=get_ereal(&ninp,&inp,name,def,wi)
 107 #define ETYPE(name,var,defs) var=get_eenum(&ninp,&inp,name,defs)
 108 #define EETYPE(name,var,defs) var=get_eeenum(&ninp,&inp,name,defs,wi)
 109 #define CCTYPE(s) STYPENC("\n; "s,NULL)
 110 #define CTYPE(s)  STYPENC("; "s,NULL)
 111 /* This last one prints a comment line where you can add some explanation */
 112
 113 /* This structure is used for parsing arguments off the comand line */
 114 enum {
 115   etINT, etGMX_LARGE_INT, etREAL, etTIME, etSTR,    etBOOL, etRVEC,   etENUM, etNR
 116 };
 117
 118 /* names to print in help info */
 119 static const char *argtp[etNR] = {
 120   "int", "step", "real", "time", "string", "bool", "vector", "enum"
 121 };
 122
 123 typedef struct {
 124   const char *option;
 125   gmx_bool bSet;
 126   int  type;
 127   union {
 128     void *v;   /* This is a nasty workaround, to be able to use initialized */
 129     int  *i;   /* arrays */
 130     gmx_large_int_t *is;
 131     real *r;
 132     const char **c; /* Must be pointer to string (when type == etSTR)         */
 133                /* or null terminated list of enums (when type == etENUM) */
 134     gmx_bool *b;
 135     rvec *rv;
 136   } u;
 137   const char *desc;
 138 } t_pargs;
 139
 140 void get_pargs(int *argc,char *argv[],int nparg,t_pargs pa[],
 141                       gmx_bool bKeepArgs);
 142 /* Read a number of arguments from the command line.
 143  * For etINT, etREAL and etCHAR an extra argument is read (when present)
 144  * for etBOOL the gmx_boolean option is changed to the negate value
 145  * If !bKeepArgs, the command line arguments are removed from the command line
 146  */
 147
 148 gmx_bool is_hidden(t_pargs *pa);
 149 /* Return TRUE when the option is a secret one */
 150
 151 char *pa_val(t_pargs *pa,char *buf, int sz);
 152 /* Return the value of pa in the provided buffer buf, of size sz.
 153  * The return value is also a pointer to buf.
 154  */
 155
 156 int opt2parg_int(const char *option,int nparg,t_pargs pa[]);
 157
 158 gmx_bool opt2parg_gmx_bool(const char *option,int nparg,t_pargs pa[]);
 159
 160 real opt2parg_real(const char *option,int nparg,t_pargs pa[]);
 161
 162 const char *opt2parg_str(const char *option,int nparg,t_pargs pa[]);
 163
 164 const char *opt2parg_enum(const char *option,int nparg,t_pargs pa[]);
 165
 166 gmx_bool opt2parg_bSet(const char *option,int nparg,t_pargs pa[]);
 167
 168 void print_pargs(FILE *fp, int npargs,t_pargs pa[],gmx_bool bLeadingSpace);
 169
 170 char *pargs_print_line(t_pargs *pa,gmx_bool bLeadingSpace);
 171
 172 void pr_enums(FILE *fp, int npargs,t_pargs pa[],int shell);
 173
 174 #ifdef __cplusplus
 175 }
 176 #endif
 177
 178 #endif