trunk/SHAPES/forcerCmd.c

/*
  File autogenerated by gengetopt version 2.12.1
  generated with the following command:
  gengetopt --file-name=forcerCmd 

  The developers of gengetopt consider the fixed text that goes in all
  gengetopt output files to be in the public domain:
  we make no copyright claims on it.
*/

/* If we use autoconf.  */
#ifdef HAVE_CONFIG_H
#include "config.h"
#endif

#include <stdio.h>
#include <stdlib.h>
#include <string.h>

#include "getopt.h"

#include "forcerCmd.h"

static
void clear_given (struct gengetopt_args_info *args_info);
static
void clear_args (struct gengetopt_args_info *args_info);

static int
cmdline_parser_internal (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required, const char *additional_error);

static char *
gengetopt_strdup (const char *s);

static
void clear_given (struct gengetopt_args_info *args_info)
{
  args_info->help_given = 0 ;
  args_info->version_given = 0 ;
  args_info->input_given = 0 ;
  args_info->bandwidth_given = 0 ;
  args_info->charmm_given = 0 ;
  args_info->amber_given = 0 ;
  args_info->lj_given = 0 ;
  args_info->gaff_given = 0 ;
  args_info->opls_given = 0 ;
  args_info->ForceField_group_counter = 0 ;
}

static
void clear_args (struct gengetopt_args_info *args_info)
{
  args_info->input_arg = NULL;
  args_info->bandwidth_arg = 16 ;
}

void
cmdline_parser_print_version (void)
{
  printf ("%s %s\n", CMDLINE_PARSER_PACKAGE, CMDLINE_PARSER_VERSION);
}

void
cmdline_parser_print_help (void)
{
  cmdline_parser_print_version ();
  printf("\n"
  "Usage: %s [OPTIONS]...\n", CMDLINE_PARSER_PACKAGE);
  printf("\n");
  printf("%s\n","  -h, --help            Print help and exit");
  printf("%s\n","  -V, --version         Print version and exit");
  printf("%s\n","  -i, --input=filename  input file name");
  printf("%s\n","  -b, --bandwidth=INT   The step detail for the potential grids - typically a \n                          power of 2  (default=`16')");
  printf("\n");
  printf(" Group: ForceField A Force Field must be specified\n");
  printf("%s\n","  -c, --charmm          Use CHARMM 27 parameters");
  printf("%s\n","  -a, --amber           Use Amber99 parameters");
  printf("%s\n","  -l, --lj              Use Lennard-Jones parameters");
  printf("%s\n","  -g, --gaff            Use GAFF parameters");
  printf("%s\n","  -o, --opls            Use OPLS/AA parameters");
}

void
cmdline_parser_init (struct gengetopt_args_info *args_info)
{
  clear_given (args_info);
  clear_args (args_info);
}

void
cmdline_parser_free (struct gengetopt_args_info *args_info)
{
  
  if (args_info->input_arg)
    {
      free (args_info->input_arg); /* free previous argument */
      args_info->input_arg = 0;
    }
  
  clear_given (args_info);
}


/* gengetopt_strdup() */
/* strdup.c replacement of strdup, which is not standard */
char *
gengetopt_strdup (const char *s)
{
  char *result = NULL;
  if (!s)
    return result;

  result = (char*)malloc(strlen(s) + 1);
  if (result == (char*)0)
    return (char*)0;
  strcpy(result, s);
  return result;
}

static void
reset_group_ForceField(struct gengetopt_args_info *args_info);

static void
reset_group_ForceField(struct gengetopt_args_info *args_info)
{
  if (! args_info->ForceField_group_counter)
    return;
  
  args_info->charmm_given = 0 ;
  args_info->amber_given = 0 ;
  args_info->lj_given = 0 ;
  args_info->gaff_given = 0 ;
  args_info->opls_given = 0 ;

  args_info->ForceField_group_counter = 0;
}

int
cmdline_parser (int argc, char * const *argv, struct gengetopt_args_info *args_info)
{
  return cmdline_parser2 (argc, argv, args_info, 0, 1, 1);
}

int
cmdline_parser2 (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required)
{
  int result;
  
  result = cmdline_parser_internal (argc, argv, args_info, override, initialize, check_required, NULL);
  
  if (result == EXIT_FAILURE)
    {
      cmdline_parser_free (args_info);
      exit (EXIT_FAILURE);
    }
  
  return result;
}

int
cmdline_parser_internal (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required, const char *additional_error)
{
  int c;        /* Character of the parsed option.  */
  int error = 0;
  struct gengetopt_args_info local_args_info;

  if (initialize)
    cmdline_parser_init (args_info);

  cmdline_parser_init (&local_args_info);

  optarg = 0;
  optind = 1;
  opterr = 1;
  optopt = '?';

  while (1)
    {
      int option_index = 0;
      char *stop_char;

      static struct option long_options[] = {
        { "help",       0, NULL, 'h' },
        { "version",    0, NULL, 'V' },
        { "input",      1, NULL, 'i' },
        { "bandwidth",  1, NULL, 'b' },
        { "charmm",     0, NULL, 'c' },
        { "amber",      0, NULL, 'a' },
        { "lj", 0, NULL, 'l' },
        { "gaff",       0, NULL, 'g' },
        { "opls",       0, NULL, 'o' },
        { NULL, 0, NULL, 0 }
      };

      stop_char = 0;
      c = getopt_long (argc, argv, "hVi:b:calgo", long_options, &option_index);

      if (c == -1) break;       /* Exit from `while (1)' loop.  */

      switch (c)
        {
        case 'h':       /* Print help and exit.  */
          cmdline_parser_print_help ();
          exit (EXIT_SUCCESS);

        case 'V':       /* Print version and exit.  */
          cmdline_parser_print_version ();
          exit (EXIT_SUCCESS);

        case 'i':       /* input file name.  */
          if (local_args_info.input_given)
            {
              fprintf (stderr, "%s: `--input' (`-i') option given more than once%s\n", CMDLINE_PARSER_PACKAGE, (additional_error ? additional_error : ""));
              goto failure;
            }
          if (args_info->input_given && ! override)
            continue;
          local_args_info.input_given = 1;
          args_info->input_given = 1;
          if (args_info->input_arg)
            free (args_info->input_arg); /* free previous string */
          args_info->input_arg = gengetopt_strdup (optarg);
          break;

        case 'b':       /* The step detail for the potential grids - typically a power of 2.  */
          if (local_args_info.bandwidth_given)
            {
              fprintf (stderr, "%s: `--bandwidth' (`-b') option given more than once%s\n", CMDLINE_PARSER_PACKAGE, (additional_error ? additional_error : ""));
              goto failure;
            }
          if (args_info->bandwidth_given && ! override)
            continue;
          local_args_info.bandwidth_given = 1;
          args_info->bandwidth_given = 1;
          args_info->bandwidth_arg = strtol (optarg,&stop_char,0);
          break;

        case 'c':       /* Use CHARMM 27 parameters.  */
          if (local_args_info.charmm_given)
            {
              fprintf (stderr, "%s: `--charmm' (`-c') option given more than once%s\n", CMDLINE_PARSER_PACKAGE, (additional_error ? additional_error : ""));
              goto failure;
            }
          if (args_info->charmm_given && ! override)
            continue;
          local_args_info.charmm_given = 1;
          args_info->charmm_given = 1;
          if (args_info->ForceField_group_counter && override)
            reset_group_ForceField (args_info);
          args_info->ForceField_group_counter += 1;
          break;

        case 'a':       /* Use Amber99 parameters.  */
          if (local_args_info.amber_given)
            {
              fprintf (stderr, "%s: `--amber' (`-a') option given more than once%s\n", CMDLINE_PARSER_PACKAGE, (additional_error ? additional_error : ""));
              goto failure;
            }
          if (args_info->amber_given && ! override)
            continue;
          local_args_info.amber_given = 1;
          args_info->amber_given = 1;
          if (args_info->ForceField_group_counter && override)
            reset_group_ForceField (args_info);
          args_info->ForceField_group_counter += 1;
          break;

        case 'l':       /* Use Lennard-Jones parameters.  */
          if (local_args_info.lj_given)
            {
              fprintf (stderr, "%s: `--lj' (`-l') option given more than once%s\n", CMDLINE_PARSER_PACKAGE, (additional_error ? additional_error : ""));
              goto failure;
            }
          if (args_info->lj_given && ! override)
            continue;
          local_args_info.lj_given = 1;
          args_info->lj_given = 1;
          if (args_info->ForceField_group_counter && override)
            reset_group_ForceField (args_info);
          args_info->ForceField_group_counter += 1;
          break;

        case 'g':       /* Use GAFF parameters.  */
          if (local_args_info.gaff_given)
            {
              fprintf (stderr, "%s: `--gaff' (`-g') option given more than once%s\n", CMDLINE_PARSER_PACKAGE, (additional_error ? additional_error : ""));
              goto failure;
            }
          if (args_info->gaff_given && ! override)
            continue;
          local_args_info.gaff_given = 1;
          args_info->gaff_given = 1;
          if (args_info->ForceField_group_counter && override)
            reset_group_ForceField (args_info);
          args_info->ForceField_group_counter += 1;
          break;

        case 'o':       /* Use OPLS/AA parameters.  */
          if (local_args_info.opls_given)
            {
              fprintf (stderr, "%s: `--opls' (`-o') option given more than once%s\n", CMDLINE_PARSER_PACKAGE, (additional_error ? additional_error : ""));
              goto failure;
            }
          if (args_info->opls_given && ! override)
            continue;
          local_args_info.opls_given = 1;
          args_info->opls_given = 1;
          if (args_info->ForceField_group_counter && override)
            reset_group_ForceField (args_info);
          args_info->ForceField_group_counter += 1;
          break;


        case 0: /* Long option with no short option */

        case '?':       /* Invalid option.  */
          /* `getopt_long' already printed an error message.  */
          goto failure;

        default:        /* bug: option not considered.  */
          fprintf (stderr, "%s: option unknown: %c%s\n", CMDLINE_PARSER_PACKAGE, c, (additional_error ? additional_error : ""));
          abort ();
        } /* switch */
    } /* while */

  if ( args_info->ForceField_group_counter != 1)
    {
      fprintf (stderr, "%s: %d options of group ForceField were given. One is required.%s\n", CMDLINE_PARSER_PACKAGE, args_info->ForceField_group_counter, (additional_error ? additional_error : ""));
      error = 1;
    }
  

  if (check_required)
    {
      if (! args_info->input_given)
        {
          fprintf (stderr, "%s: '--input' ('-i') option required%s\n", CMDLINE_PARSER_PACKAGE, (additional_error ? additional_error : ""));
          error = 1;
        }
    }

  if ( error )
    return (EXIT_FAILURE);

  return 0;

failure:
  cmdline_parser_free (&local_args_info);
  return (EXIT_FAILURE);
}
Revision:	1281
Committed:	Mon Jun 21 13:38:55 2004 UTC (20 years, 10 months ago) by chrisfen
Content type:	text/plain
File size:	10922 byte(s)
Log Message:	Now calculates energies and builds the grid files. There are still bugs, but it compiles and runs...
#	Content
1	/*
2	File autogenerated by gengetopt version 2.12.1
3	generated with the following command:
4	gengetopt --file-name=forcerCmd
5
6	The developers of gengetopt consider the fixed text that goes in all
7	gengetopt output files to be in the public domain:
8	we make no copyright claims on it.
9	*/
10
11	/* If we use autoconf. */
12	#ifdef HAVE_CONFIG_H
13	#include "config.h"
14	#endif
15
16	#include <stdio.h>
17	#include <stdlib.h>
18	#include <string.h>
19
20	#include "getopt.h"
21
22	#include "forcerCmd.h"
23
24	static
25	void clear_given (struct gengetopt_args_info *args_info);
26	static
27	void clear_args (struct gengetopt_args_info *args_info);
28
29	static int
30	cmdline_parser_internal (int argc, char * const argv, struct gengetopt_args_info args_info, int override, int initialize, int check_required, const char *additional_error);
31
32	static char *
33	gengetopt_strdup (const char *s);
34
35	static
36	void clear_given (struct gengetopt_args_info *args_info)
37	{
38	args_info->help_given = 0 ;
39	args_info->version_given = 0 ;
40	args_info->input_given = 0 ;
41	args_info->bandwidth_given = 0 ;
42	args_info->charmm_given = 0 ;
43	args_info->amber_given = 0 ;
44	args_info->lj_given = 0 ;
45	args_info->gaff_given = 0 ;
46	args_info->opls_given = 0 ;
47	args_info->ForceField_group_counter = 0 ;
48	}
49
50	static
51	void clear_args (struct gengetopt_args_info *args_info)
52	{
53	args_info->input_arg = NULL;
54	args_info->bandwidth_arg = 16 ;
55	}
56
57	void
58	cmdline_parser_print_version (void)
59	{
60	printf ("%s %s\n", CMDLINE_PARSER_PACKAGE, CMDLINE_PARSER_VERSION);
61	}
62
63	void
64	cmdline_parser_print_help (void)
65	{
66	cmdline_parser_print_version ();
67	printf("\n"
68	"Usage: %s [OPTIONS]...\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=`16')");
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");
81	}
82
83	void
84	cmdline_parser_init (struct gengetopt_args_info *args_info)
85	{
86	clear_given (args_info);
87	clear_args (args_info);
88	}
89
90	void
91	cmdline_parser_free (struct gengetopt_args_info *args_info)
92	{
93
94	if (args_info->input_arg)
95	{
96	free (args_info->input_arg); /* free previous argument */
97	args_info->input_arg = 0;
98	}
99
100	clear_given (args_info);
101	}
102
103
104	/* gengetopt_strdup() */
105	/* strdup.c replacement of strdup, which is not standard */
106	char *
107	gengetopt_strdup (const char *s)
108	{
109	char *result = NULL;
110	if (!s)
111	return result;
112
113	result = (char*)malloc(strlen(s) + 1);
114	if (result == (char*)0)
115	return (char*)0;
116	strcpy(result, s);
117	return result;
118	}
119
120	static void
121	reset_group_ForceField(struct gengetopt_args_info *args_info);
122
123	static void
124	reset_group_ForceField(struct gengetopt_args_info *args_info)
125	{
126	if (! args_info->ForceField_group_counter)
127	return;
128
129	args_info->charmm_given = 0 ;
130	args_info->amber_given = 0 ;
131	args_info->lj_given = 0 ;
132	args_info->gaff_given = 0 ;
133	args_info->opls_given = 0 ;
134
135	args_info->ForceField_group_counter = 0;
136	}
137
138	int
139	cmdline_parser (int argc, char * const argv, struct gengetopt_args_info args_info)
140	{
141	return cmdline_parser2 (argc, argv, args_info, 0, 1, 1);
142	}
143
144	int
145	cmdline_parser2 (int argc, char * const argv, struct gengetopt_args_info args_info, int override, int initialize, int check_required)
146	{
147	int result;
148
149	result = cmdline_parser_internal (argc, argv, args_info, override, initialize, check_required, NULL);
150
151	if (result == EXIT_FAILURE)
152	{
153	cmdline_parser_free (args_info);
154	exit (EXIT_FAILURE);
155	}
156
157	return result;
158	}
159
160	int
161	cmdline_parser_internal (int argc, char * const argv, struct gengetopt_args_info args_info, int override, int initialize, int check_required, const char *additional_error)
162	{
163	int c; /* Character of the parsed option. */
164	int error = 0;
165	struct gengetopt_args_info local_args_info;
166
167	if (initialize)
168	cmdline_parser_init (args_info);
169
170	cmdline_parser_init (&local_args_info);
171
172	optarg = 0;
173	optind = 1;
174	opterr = 1;
175	optopt = '?';
176
177	while (1)
178	{
179	int option_index = 0;
180	char *stop_char;
181
182	static struct option long_options[] = {
183	{ "help", 0, NULL, 'h' },
184	{ "version", 0, NULL, 'V' },
185	{ "input", 1, NULL, 'i' },
186	{ "bandwidth", 1, NULL, 'b' },
187	{ "charmm", 0, NULL, 'c' },
188	{ "amber", 0, NULL, 'a' },
189	{ "lj", 0, NULL, 'l' },
190	{ "gaff", 0, NULL, 'g' },
191	{ "opls", 0, NULL, 'o' },
192	{ NULL, 0, NULL, 0 }
193	};
194
195	stop_char = 0;
196	c = getopt_long (argc, argv, "hVi:b:calgo", long_options, &option_index);
197
198	if (c == -1) break; /* Exit from `while (1)' loop. */
199
200	switch (c)
201	{
202	case 'h': /* Print help and exit. */
203	cmdline_parser_print_help ();
204	exit (EXIT_SUCCESS);
205
206	case 'V': /* Print version and exit. */
207	cmdline_parser_print_version ();
208	exit (EXIT_SUCCESS);
209
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
225	case 'b': /* The step detail for the potential grids - typically a power of 2. */
226	if (local_args_info.bandwidth_given)
227	{
228	fprintf (stderr, "%s: `--bandwidth' (`-b') option given more than once%s\n", CMDLINE_PARSER_PACKAGE, (additional_error ? additional_error : ""));
229	goto failure;
230	}
231	if (args_info->bandwidth_given && ! override)
232	continue;
233	local_args_info.bandwidth_given = 1;
234	args_info->bandwidth_given = 1;
235	args_info->bandwidth_arg = strtol (optarg,&stop_char,0);
236	break;
237
238	case 'c': /* Use CHARMM 27 parameters. */
239	if (local_args_info.charmm_given)
240	{
241	fprintf (stderr, "%s: `--charmm' (`-c') option given more than once%s\n", CMDLINE_PARSER_PACKAGE, (additional_error ? additional_error : ""));
242	goto failure;
243	}
244	if (args_info->charmm_given && ! override)
245	continue;
246	local_args_info.charmm_given = 1;
247	args_info->charmm_given = 1;
248	if (args_info->ForceField_group_counter && override)
249	reset_group_ForceField (args_info);
250	args_info->ForceField_group_counter += 1;
251	break;
252
253	case 'a': /* Use Amber99 parameters. */
254	if (local_args_info.amber_given)
255	{
256	fprintf (stderr, "%s: `--amber' (`-a') option given more than once%s\n", CMDLINE_PARSER_PACKAGE, (additional_error ? additional_error : ""));
257	goto failure;
258	}
259	if (args_info->amber_given && ! override)
260	continue;
261	local_args_info.amber_given = 1;
262	args_info->amber_given = 1;
263	if (args_info->ForceField_group_counter && override)
264	reset_group_ForceField (args_info);
265	args_info->ForceField_group_counter += 1;
266	break;
267
268	case 'l': /* Use Lennard-Jones parameters. */
269	if (local_args_info.lj_given)
270	{
271	fprintf (stderr, "%s: `--lj' (`-l') option given more than once%s\n", CMDLINE_PARSER_PACKAGE, (additional_error ? additional_error : ""));
272	goto failure;
273	}
274	if (args_info->lj_given && ! override)
275	continue;
276	local_args_info.lj_given = 1;
277	args_info->lj_given = 1;
278	if (args_info->ForceField_group_counter && override)
279	reset_group_ForceField (args_info);
280	args_info->ForceField_group_counter += 1;
281	break;
282
283	case 'g': /* Use GAFF parameters. */
284	if (local_args_info.gaff_given)
285	{
286	fprintf (stderr, "%s: `--gaff' (`-g') option given more than once%s\n", CMDLINE_PARSER_PACKAGE, (additional_error ? additional_error : ""));
287	goto failure;
288	}
289	if (args_info->gaff_given && ! override)
290	continue;
291	local_args_info.gaff_given = 1;
292	args_info->gaff_given = 1;
293	if (args_info->ForceField_group_counter && override)
294	reset_group_ForceField (args_info);
295	args_info->ForceField_group_counter += 1;
296	break;
297
298	case 'o': /* Use OPLS/AA parameters. */
299	if (local_args_info.opls_given)
300	{
301	fprintf (stderr, "%s: `--opls' (`-o') option given more than once%s\n", CMDLINE_PARSER_PACKAGE, (additional_error ? additional_error : ""));
302	goto failure;
303	}
304	if (args_info->opls_given && ! override)
305	continue;
306	local_args_info.opls_given = 1;
307	args_info->opls_given = 1;
308	if (args_info->ForceField_group_counter && override)
309	reset_group_ForceField (args_info);
310	args_info->ForceField_group_counter += 1;
311	break;
312
313
314	case 0: /* Long option with no short option */
315
316	case '?': /* Invalid option. */
317	/* `getopt_long' already printed an error message. */
318	goto failure;
319
320	default: /* bug: option not considered. */
321	fprintf (stderr, "%s: option unknown: %c%s\n", CMDLINE_PARSER_PACKAGE, c, (additional_error ? additional_error : ""));
322	abort ();
323	} /* switch */
324	} /* while */
325
326	if ( args_info->ForceField_group_counter != 1)
327	{
328	fprintf (stderr, "%s: %d options of group ForceField were given. One is required.%s\n", CMDLINE_PARSER_PACKAGE, args_info->ForceField_group_counter, (additional_error ? additional_error : ""));
329	error = 1;
330	}
331
332
333
334	if (check_required)
335	{
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	}
341	}
342
343	if ( error )
344	return (EXIT_FAILURE);
345
346	return 0;
347
348	failure:
349	cmdline_parser_free (&local_args_info);
350	return (EXIT_FAILURE);
351	}