3 * This source code is part of
7 * GROningen MAchine for Chemical Simulations
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.
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.
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.
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.
30 * For more info, check our website at http://www.gromacs.org
33 * Gromacs Runs On Most of All Computer Systems
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. */
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. */
62 t_inpfile *read_inpfile(const char *fn, int *ninp,
65 /* Create & populate a t_inpfile struct from values in file fn.
67 ninp = the number of read parameters
68 cppopts = the cpp-style options for #include paths and #defines */
70 void write_inpfile(const char *fn, int ninp, t_inpfile inp[],
71 gmx_bool bHaltOnUnknown,
74 void replace_inp_entry(int ninp, t_inpfile *inp,
75 const char *old_entry, const char *new_entry);
77 int get_eint(int *ninp, t_inpfile **inp, const char *name, int def,
80 gmx_large_int_t get_egmx_large_int(int *ninp, t_inpfile **inp,
81 const char *name, gmx_large_int_t def,
84 double get_ereal(int *ninp, t_inpfile **inp, const char *name, double def,
87 const char *get_estr(int *ninp, t_inpfile **inp, const char *name, const char *def);
89 int get_eeenum(int *ninp, t_inpfile **inp, const char *name, const char **defs,
91 /* defs must be NULL terminated */
93 int get_eenum(int *ninp, t_inpfile **inp, const char *name, const char **defs);
94 /* defs must be NULL terminated */
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.
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 */
113 /* This structure is used for parsing arguments off the comand line */
115 etINT, etGMX_LARGE_INT, etREAL, etTIME, etSTR, etBOOL, etRVEC, etENUM, etNR
118 /* name to print in help info for command line arguments (defined in enum above) */
119 const char *get_arg_desc(int type);
126 void *v; /* This is a nasty workaround, to be able to use initialized */
130 const char **c; /* Must be pointer to string (when type == etSTR) */
131 /* or null terminated list of enums (when type == etENUM) */
138 void get_pargs(int *argc, char *argv[], int nparg, t_pargs pa[],
140 /* Read a number of arguments from the command line.
141 * For etINT, etREAL and etCHAR an extra argument is read (when present)
142 * for etBOOL the gmx_boolean option is changed to the negate value
143 * If !bKeepArgs, the command line arguments are removed from the command line
146 gmx_bool is_hidden(t_pargs *pa);
147 /* Return TRUE when the option is a secret one */
149 char *pa_val(t_pargs *pa, char *buf, int sz);
150 /* Return the value of pa in the provided buffer buf, of size sz.
151 * The return value is also a pointer to buf.
154 int opt2parg_int(const char *option, int nparg, t_pargs pa[]);
156 gmx_bool opt2parg_gmx_bool(const char *option, int nparg, t_pargs pa[]);
158 real opt2parg_real(const char *option, int nparg, t_pargs pa[]);
160 const char *opt2parg_str(const char *option, int nparg, t_pargs pa[]);
162 const char *opt2parg_enum(const char *option, int nparg, t_pargs pa[]);
164 gmx_bool opt2parg_bSet(const char *option, int nparg, t_pargs pa[]);
166 void print_pargs(FILE *fp, int npargs, t_pargs pa[], gmx_bool bLeadingSpace);
168 char *pargs_print_line(t_pargs *pa, gmx_bool bLeadingSpace);
170 void pr_enums(FILE *fp, int npargs, t_pargs pa[], int shell);