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root/group/trunk/OOPSE-4/src/applications/dump2Xyz/Dump2XYZCmd.c
Revision: 1975
Committed: Fri Feb 4 22:43:54 2005 UTC (19 years, 5 months ago) by tim
Content type: text/plain
File size: 12748 byte(s)
Log Message:
dump2Xyz now take advantage of selection library

File Contents

# Content
1 /*
2 File autogenerated by gengetopt version 2.11
3 generated with the following command:
4 gengetopt -i Dump2XYZ.ggo
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
12 #include <stdio.h>
13 #include <stdlib.h>
14 #include <string.h>
15
16 /* If we use autoconf. */
17 #ifdef HAVE_CONFIG_H
18 #include "config.h"
19 #endif
20
21 #include "getopt.h"
22
23 #include "Dump2XYZCmd.h"
24
25 void
26 cmdline_parser_print_version (void)
27 {
28 printf ("%s %s\n", CMDLINE_PARSER_PACKAGE, CMDLINE_PARSER_VERSION);
29 }
30
31 void
32 cmdline_parser_print_help (void)
33 {
34 cmdline_parser_print_version ();
35 printf("\n"
36 "Usage: %s [OPTIONS]...\n", CMDLINE_PARSER_PACKAGE);
37 printf("\n");
38 printf(" -h, --help Print help and exit\n");
39 printf(" -V, --version Print version and exit\n");
40 printf(" -i, --input=filename input dump file\n");
41 printf(" -o, --output=filename output file name\n");
42 printf(" -n, --frame=INT print every n frame (default=`1')\n");
43 printf(" -d, --dipole print the dipole moments (default=off)\n");
44 printf(" -w, --water skip the the waters (default=off)\n");
45 printf(" -m, --periodicBox map to the periodic box (default=off)\n");
46 printf(" -z, --zconstraint replace the atom types of zconstraint \n molecules (default=off)\n");
47 printf(" -r, --rigidbody add a pseudo COM atom to rigidbody \n (default=off)\n");
48 printf(" -t, --watertype replace the atom type of water model \n (default=on)\n");
49 printf(" -g, --ignore=atomtype ignore the atom types\n");
50 printf(" -s, --selection=selection script general selection syntax(now only support \n select atoms within a specified range)\n");
51 printf(" --repeatX=INT The number of images to repeat in the x \n direction (default=`0')\n");
52 printf(" --repeatY=INT The number of images to repeat in the y \n direction (default=`0')\n");
53 printf(" --repeatZ=INT The number of images to repeat in the z \n direction (default=`0')\n");
54 }
55
56
57 static char *gengetopt_strdup (const char *s);
58
59 /* gengetopt_strdup() */
60 /* strdup.c replacement of strdup, which is not standard */
61 char *
62 gengetopt_strdup (const char *s)
63 {
64 char *result = (char*)malloc(strlen(s) + 1);
65 if (result == (char*)0)
66 return (char*)0;
67 strcpy(result, s);
68 return result;
69 }
70
71 int
72 cmdline_parser (int argc, char * const *argv, struct gengetopt_args_info *args_info)
73 {
74 int c; /* Character of the parsed option. */
75 int i; /* Counter */
76 struct ignore_list
77 {
78 char * ignore_arg;
79 struct ignore_list * next;
80 };
81 struct ignore_list * ignore_list = NULL,* ignore_new = NULL;
82
83 int missing_required_options = 0;
84
85 args_info->help_given = 0 ;
86 args_info->version_given = 0 ;
87 args_info->input_given = 0 ;
88 args_info->output_given = 0 ;
89 args_info->frame_given = 0 ;
90 args_info->dipole_given = 0 ;
91 args_info->water_given = 0 ;
92 args_info->periodicBox_given = 0 ;
93 args_info->zconstraint_given = 0 ;
94 args_info->rigidbody_given = 0 ;
95 args_info->watertype_given = 0 ;
96 args_info->ignore_given = 0 ;
97 args_info->selection_given = 0 ;
98 args_info->repeatX_given = 0 ;
99 args_info->repeatY_given = 0 ;
100 args_info->repeatZ_given = 0 ;
101 #define clear_args() { \
102 args_info->input_arg = NULL; \
103 args_info->output_arg = NULL; \
104 args_info->frame_arg = 1 ;\
105 args_info->dipole_flag = 0;\
106 args_info->water_flag = 0;\
107 args_info->periodicBox_flag = 0;\
108 args_info->zconstraint_flag = 0;\
109 args_info->rigidbody_flag = 0;\
110 args_info->watertype_flag = 1;\
111 args_info->ignore_arg = NULL; \
112 args_info->selection_arg = NULL; \
113 args_info->repeatX_arg = 0 ;\
114 args_info->repeatY_arg = 0 ;\
115 args_info->repeatZ_arg = 0 ;\
116 }
117
118 clear_args();
119
120 optarg = 0;
121 optind = 1;
122 opterr = 1;
123 optopt = '?';
124
125 while (1)
126 {
127 int option_index = 0;
128 char *stop_char;
129
130 static struct option long_options[] = {
131 { "help", 0, NULL, 'h' },
132 { "version", 0, NULL, 'V' },
133 { "input", 1, NULL, 'i' },
134 { "output", 1, NULL, 'o' },
135 { "frame", 1, NULL, 'n' },
136 { "dipole", 0, NULL, 'd' },
137 { "water", 0, NULL, 'w' },
138 { "periodicBox", 0, NULL, 'm' },
139 { "zconstraint", 0, NULL, 'z' },
140 { "rigidbody", 0, NULL, 'r' },
141 { "watertype", 0, NULL, 't' },
142 { "ignore", 1, NULL, 'g' },
143 { "selection", 1, NULL, 's' },
144 { "repeatX", 1, NULL, 0 },
145 { "repeatY", 1, NULL, 0 },
146 { "repeatZ", 1, NULL, 0 },
147 { NULL, 0, NULL, 0 }
148 };
149
150 stop_char = 0;
151 c = getopt_long (argc, argv, "hVi:o:n:dwmzrtg:s:", long_options, &option_index);
152
153 if (c == -1) break; /* Exit from `while (1)' loop. */
154
155 switch (c)
156 {
157 case 'h': /* Print help and exit. */
158 clear_args ();
159 cmdline_parser_print_help ();
160 exit (EXIT_SUCCESS);
161
162 case 'V': /* Print version and exit. */
163 clear_args ();
164 cmdline_parser_print_version ();
165 exit (EXIT_SUCCESS);
166
167 case 'i': /* input dump file. */
168 if (args_info->input_given)
169 {
170 fprintf (stderr, "%s: `--input' (`-i') option given more than once\n", CMDLINE_PARSER_PACKAGE);
171 clear_args ();
172 exit (EXIT_FAILURE);
173 }
174 args_info->input_given = 1;
175 args_info->input_arg = gengetopt_strdup (optarg);
176 break;
177
178 case 'o': /* output file name. */
179 if (args_info->output_given)
180 {
181 fprintf (stderr, "%s: `--output' (`-o') option given more than once\n", CMDLINE_PARSER_PACKAGE);
182 clear_args ();
183 exit (EXIT_FAILURE);
184 }
185 args_info->output_given = 1;
186 args_info->output_arg = gengetopt_strdup (optarg);
187 break;
188
189 case 'n': /* print every n frame. */
190 if (args_info->frame_given)
191 {
192 fprintf (stderr, "%s: `--frame' (`-n') option given more than once\n", CMDLINE_PARSER_PACKAGE);
193 clear_args ();
194 exit (EXIT_FAILURE);
195 }
196 args_info->frame_given = 1;
197 args_info->frame_arg = strtol (optarg,&stop_char,0);
198 break;
199
200 case 'd': /* print the dipole moments. */
201 if (args_info->dipole_given)
202 {
203 fprintf (stderr, "%s: `--dipole' (`-d') option given more than once\n", CMDLINE_PARSER_PACKAGE);
204 clear_args ();
205 exit (EXIT_FAILURE);
206 }
207 args_info->dipole_given = 1;
208 args_info->dipole_flag = !(args_info->dipole_flag);
209 break;
210
211 case 'w': /* skip the the waters. */
212 if (args_info->water_given)
213 {
214 fprintf (stderr, "%s: `--water' (`-w') option given more than once\n", CMDLINE_PARSER_PACKAGE);
215 clear_args ();
216 exit (EXIT_FAILURE);
217 }
218 args_info->water_given = 1;
219 args_info->water_flag = !(args_info->water_flag);
220 break;
221
222 case 'm': /* map to the periodic box. */
223 if (args_info->periodicBox_given)
224 {
225 fprintf (stderr, "%s: `--periodicBox' (`-m') option given more than once\n", CMDLINE_PARSER_PACKAGE);
226 clear_args ();
227 exit (EXIT_FAILURE);
228 }
229 args_info->periodicBox_given = 1;
230 args_info->periodicBox_flag = !(args_info->periodicBox_flag);
231 break;
232
233 case 'z': /* replace the atom types of zconstraint molecules. */
234 if (args_info->zconstraint_given)
235 {
236 fprintf (stderr, "%s: `--zconstraint' (`-z') option given more than once\n", CMDLINE_PARSER_PACKAGE);
237 clear_args ();
238 exit (EXIT_FAILURE);
239 }
240 args_info->zconstraint_given = 1;
241 args_info->zconstraint_flag = !(args_info->zconstraint_flag);
242 break;
243
244 case 'r': /* add a pseudo COM atom to rigidbody. */
245 if (args_info->rigidbody_given)
246 {
247 fprintf (stderr, "%s: `--rigidbody' (`-r') option given more than once\n", CMDLINE_PARSER_PACKAGE);
248 clear_args ();
249 exit (EXIT_FAILURE);
250 }
251 args_info->rigidbody_given = 1;
252 args_info->rigidbody_flag = !(args_info->rigidbody_flag);
253 break;
254
255 case 't': /* replace the atom type of water model. */
256 if (args_info->watertype_given)
257 {
258 fprintf (stderr, "%s: `--watertype' (`-t') option given more than once\n", CMDLINE_PARSER_PACKAGE);
259 clear_args ();
260 exit (EXIT_FAILURE);
261 }
262 args_info->watertype_given = 1;
263 args_info->watertype_flag = !(args_info->watertype_flag);
264 break;
265
266 case 'g': /* ignore the atom types. */
267 args_info->ignore_given++;
268 ignore_new = (struct ignore_list *) malloc (sizeof (struct ignore_list));
269 ignore_new->next = ignore_list;
270 ignore_list = ignore_new;
271 ignore_new->ignore_arg = gengetopt_strdup (optarg);
272 break;
273
274 case 's': /* general selection syntax(now only support select atoms within a specified range). */
275 if (args_info->selection_given)
276 {
277 fprintf (stderr, "%s: `--selection' (`-s') option given more than once\n", CMDLINE_PARSER_PACKAGE);
278 clear_args ();
279 exit (EXIT_FAILURE);
280 }
281 args_info->selection_given = 1;
282 args_info->selection_arg = gengetopt_strdup (optarg);
283 break;
284
285
286 case 0: /* Long option with no short option */
287 /* The number of images to repeat in the x direction. */
288 if (strcmp (long_options[option_index].name, "repeatX") == 0)
289 {
290 if (args_info->repeatX_given)
291 {
292 fprintf (stderr, "%s: `--repeatX' option given more than once\n", CMDLINE_PARSER_PACKAGE);
293 clear_args ();
294 exit (EXIT_FAILURE);
295 }
296 args_info->repeatX_given = 1;
297 args_info->repeatX_arg = strtol (optarg,&stop_char,0);
298 break;
299 }
300
301 /* The number of images to repeat in the y direction. */
302 else if (strcmp (long_options[option_index].name, "repeatY") == 0)
303 {
304 if (args_info->repeatY_given)
305 {
306 fprintf (stderr, "%s: `--repeatY' option given more than once\n", CMDLINE_PARSER_PACKAGE);
307 clear_args ();
308 exit (EXIT_FAILURE);
309 }
310 args_info->repeatY_given = 1;
311 args_info->repeatY_arg = strtol (optarg,&stop_char,0);
312 break;
313 }
314
315 /* The number of images to repeat in the z direction. */
316 else if (strcmp (long_options[option_index].name, "repeatZ") == 0)
317 {
318 if (args_info->repeatZ_given)
319 {
320 fprintf (stderr, "%s: `--repeatZ' option given more than once\n", CMDLINE_PARSER_PACKAGE);
321 clear_args ();
322 exit (EXIT_FAILURE);
323 }
324 args_info->repeatZ_given = 1;
325 args_info->repeatZ_arg = strtol (optarg,&stop_char,0);
326 break;
327 }
328
329
330 case '?': /* Invalid option. */
331 /* `getopt_long' already printed an error message. */
332 exit (EXIT_FAILURE);
333
334 default: /* bug: option not considered. */
335 fprintf (stderr, "%s: option unknown: %c\n", CMDLINE_PARSER_PACKAGE, c);
336 abort ();
337 } /* switch */
338 } /* while */
339
340
341 if (! args_info->input_given)
342 {
343 fprintf (stderr, "%s: '--input' ('-i') option required\n", CMDLINE_PARSER_PACKAGE);
344 missing_required_options = 1;
345 }
346 if ( missing_required_options )
347 exit (EXIT_FAILURE);
348
349 if (args_info->ignore_given)
350 {
351 args_info->ignore_arg = (char * *) malloc (args_info->ignore_given * sizeof (char *));
352 for (i = 0; i < args_info->ignore_given; i++)
353 {
354 args_info->ignore_arg [i] = ignore_list->ignore_arg;
355 ignore_list = ignore_list->next;
356 }
357 }
358
359 return 0;
360 }