ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
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

# User Rev Content
1 tim 1501 /*
2     File autogenerated by gengetopt version 2.11
3     generated with the following command:
4 tim 1975 gengetopt -i Dump2XYZ.ggo
5 tim 1501
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 tim 1975 #include "Dump2XYZCmd.h"
24 tim 1501
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 tim 1975 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 tim 1501 }
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 tim 1975 args_info->selection_given = 0 ;
98 tim 1501 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 tim 1975 args_info->selection_arg = NULL; \
113 tim 1501 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 tim 1975 { "ignore", 1, NULL, 'g' },
143     { "selection", 1, NULL, 's' },
144 tim 1501 { "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 tim 1975 c = getopt_long (argc, argv, "hVi:o:n:dwmzrtg:s:", long_options, &option_index);
152 tim 1501
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 tim 1975 case 'g': /* ignore the atom types. */
267 tim 1501 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 tim 1975 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 tim 1501
285 tim 1975
286 tim 1501 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     }