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root/group/trunk/SHAPES/shaperCmd.c
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Comparing trunk/SHAPES/shaperCmd.c (file contents):
Revision 1295 by gezelter, Thu Jun 24 15:31:52 2004 UTC vs.
Revision 1360 by gezelter, Tue Jul 20 20:02:15 2004 UTC

# Line 1 | Line 1
1   /*
2    File autogenerated by gengetopt version 2.12.1
3    generated with the following command:
4 <  gengetopt --file-name=shaperCmd
4 >  gengetopt --file-name=shaperCmd --unamed-opts=PDBFILE
5  
6    The developers of gengetopt consider the fixed text that goes in all
7    gengetopt output files to be in the public domain:
# Line 37 | Line 37 | void clear_given (struct gengetopt_args_info *args_inf
37   {
38    args_info->help_given = 0 ;
39    args_info->version_given = 0 ;
40 –  args_info->input_given = 0 ;
40    args_info->bandwidth_given = 0 ;
41 +  args_info->tolerance_given = 0 ;
42    args_info->charmm_given = 0 ;
43    args_info->amber_given = 0 ;
44    args_info->lj_given = 0 ;
# Line 50 | Line 50 | void clear_args (struct gengetopt_args_info *args_info
50   static
51   void clear_args (struct gengetopt_args_info *args_info)
52   {
53 –  args_info->input_arg = NULL;
53    args_info->bandwidth_arg = 8 ;
54 +  args_info->tolerance_arg = 0.01 ;
55   }
56  
57   void
# Line 65 | Line 65 | cmdline_parser_print_help (void)
65   {
66    cmdline_parser_print_version ();
67    printf("\n"
68 <  "Usage: %s [OPTIONS]...\n", CMDLINE_PARSER_PACKAGE);
68 >  "Usage: %s [OPTIONS]... [PDBFILE]...\n", CMDLINE_PARSER_PACKAGE);
69    printf("\n");
70 <  printf("%s\n","  -h, --help            Print help and exit");
71 <  printf("%s\n","  -V, --version         Print version and exit");
72 <  printf("%s\n","  -i, --input=filename  input file name");
73 <  printf("%s\n","  -b, --bandwidth=INT   The step detail for the potential grids - typically a \n                          power of 2  (default=`8')");
70 >  printf("%s\n","  -h, --help              Print help and exit");
71 >  printf("%s\n","  -V, --version           Print version and exit");
72 >  printf("%s\n","  -b, --bandwidth=INT     The step detail for the potential grids - typically \n                            a power of 2  (default=`8')");
73 >  printf("%s\n","  -t, --tolerance=DOUBLE  The tolerance for recognition of spherical harmonic \n                            terms  (default=`0.01')");
74    printf("\n");
75    printf(" Group: ForceField A Force Field must be specified\n");
76 <  printf("%s\n","  -c, --charmm          Use CHARMM 27 parameters");
77 <  printf("%s\n","  -a, --amber           Use Amber99 parameters");
78 <  printf("%s\n","  -l, --lj              Use Lennard-Jones parameters");
79 <  printf("%s\n","  -g, --gaff            Use GAFF parameters");
80 <  printf("%s\n","  -o, --opls            Use OPLS/AA parameters");
76 >  printf("%s\n","  -c, --charmm            Use CHARMM 27 parameters");
77 >  printf("%s\n","  -a, --amber             Use Amber99 parameters");
78 >  printf("%s\n","  -l, --lj                Use Lennard-Jones parameters");
79 >  printf("%s\n","  -g, --gaff              Use GAFF parameters");
80 >  printf("%s\n","  -o, --opls              Use OPLS/AA parameters");
81   }
82  
83   void
# Line 85 | Line 85 | cmdline_parser_init (struct gengetopt_args_info *args_
85   {
86    clear_given (args_info);
87    clear_args (args_info);
88 +
89 +  args_info->inputs = NULL;
90 +  args_info->inputs_num = 0;
91   }
92  
93   void
94   cmdline_parser_free (struct gengetopt_args_info *args_info)
95   {
96    
97 <  if (args_info->input_arg)
95 <    {
96 <      free (args_info->input_arg); /* free previous argument */
97 <      args_info->input_arg = 0;
98 <    }
97 >  int i;
98    
99 +  for (i = 0; i < args_info->inputs_num; ++i)
100 +    free (args_info->inputs [i]);
101 +  
102 +  if (args_info->inputs_num)
103 +    free (args_info->inputs);
104 +  
105    clear_given (args_info);
106   }
107  
# Line 182 | Line 187 | cmdline_parser_internal (int argc, char * const *argv,
187        static struct option long_options[] = {
188          { "help",       0, NULL, 'h' },
189          { "version",    0, NULL, 'V' },
185 –        { "input",      1, NULL, 'i' },
190          { "bandwidth",  1, NULL, 'b' },
191 +        { "tolerance",  1, NULL, 't' },
192          { "charmm",     0, NULL, 'c' },
193          { "amber",      0, NULL, 'a' },
194          { "lj", 0, NULL, 'l' },
# Line 193 | Line 198 | cmdline_parser_internal (int argc, char * const *argv,
198        };
199  
200        stop_char = 0;
201 <      c = getopt_long (argc, argv, "hVi:b:calgo", long_options, &option_index);
201 >      c = getopt_long (argc, argv, "hVb:t:calgo", long_options, &option_index);
202  
203        if (c == -1) break;       /* Exit from `while (1)' loop.  */
204  
# Line 207 | Line 212 | cmdline_parser_internal (int argc, char * const *argv,
212            cmdline_parser_print_version ();
213            exit (EXIT_SUCCESS);
214  
210 –        case 'i':       /* input file name.  */
211 –          if (local_args_info.input_given)
212 –            {
213 –              fprintf (stderr, "%s: `--input' (`-i') option given more than once%s\n", CMDLINE_PARSER_PACKAGE, (additional_error ? additional_error : ""));
214 –              goto failure;
215 –            }
216 –          if (args_info->input_given && ! override)
217 –            continue;
218 –          local_args_info.input_given = 1;
219 –          args_info->input_given = 1;
220 –          if (args_info->input_arg)
221 –            free (args_info->input_arg); /* free previous string */
222 –          args_info->input_arg = gengetopt_strdup (optarg);
223 –          break;
224 –
215          case 'b':       /* The step detail for the potential grids - typically a power of 2.  */
216            if (local_args_info.bandwidth_given)
217              {
# Line 235 | Line 225 | cmdline_parser_internal (int argc, char * const *argv,
225            args_info->bandwidth_arg = strtol (optarg,&stop_char,0);
226            break;
227  
228 +        case 't':       /* The tolerance for recognition of spherical harmonic terms.  */
229 +          if (local_args_info.tolerance_given)
230 +            {
231 +              fprintf (stderr, "%s: `--tolerance' (`-t') option given more than once%s\n", CMDLINE_PARSER_PACKAGE, (additional_error ? additional_error : ""));
232 +              goto failure;
233 +            }
234 +          if (args_info->tolerance_given && ! override)
235 +            continue;
236 +          local_args_info.tolerance_given = 1;
237 +          args_info->tolerance_given = 1;
238 +          args_info->tolerance_arg = strtod (optarg, NULL);
239 +          break;
240 +
241          case 'c':       /* Use CHARMM 27 parameters.  */
242            if (local_args_info.charmm_given)
243              {
# Line 333 | Line 336 | cmdline_parser_internal (int argc, char * const *argv,
336  
337    if (check_required)
338      {
336 –      if (! args_info->input_given)
337 –        {
338 –          fprintf (stderr, "%s: '--input' ('-i') option required%s\n", CMDLINE_PARSER_PACKAGE, (additional_error ? additional_error : ""));
339 –          error = 1;
340 –        }
339      }
340  
341    if ( error )
342      return (EXIT_FAILURE);
343  
344 +  if (optind < argc)
345 +    {
346 +      int i = 0 ;
347 +  
348 +      args_info->inputs_num = argc - optind ;
349 +      args_info->inputs =
350 +        (char **)(malloc ((args_info->inputs_num)*sizeof(char *))) ;
351 +      while (optind < argc)
352 +        args_info->inputs[ i++ ] = gengetopt_strdup (argv[optind++]) ;
353 +    }
354 +  
355    return 0;
356  
357   failure:

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