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root/group/trunk/OOPSE-4/src/applications/dump2Xyz/Dump2XYZCmd.c
Revision: 2240
Committed: Thu May 26 22:45:00 2005 UTC (19 years, 1 month ago) by tim
Content type: text/plain
File size: 13071 byte(s)
Log Message:
adding AtomNameVisitor to convert atom name to its base name; wrappingvisitor
now wrap back to the center of the mass; adding P2OrderParameter into StaticProps

File Contents

# User Rev Content
1 tim 1501 /*
2     File autogenerated by gengetopt version 2.11
3     generated with the following command:
4 tim 2240 /home/maul/gezelter/tim/bin/gengetopt -i Dump2XYZ.ggo -F Dump2XYZCmd
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 tim 2240 "Usage: %s [OPTIONS]...\n", CMDLINE_PARSER_PACKAGE);
37 tim 1501 printf("\n");
38 tim 2053 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(" -w, --water skip the the waters (default=off)\n");
44     printf(" -m, --periodicBox map to the periodic box (default=off)\n");
45     printf(" -z, --zconstraint replace the atom types of zconstraint \n molecules (default=off)\n");
46     printf(" -r, --rigidbody add a pseudo COM atom to rigidbody \n (default=off)\n");
47     printf(" -t, --watertype replace the atom type of water model \n (default=on)\n");
48 tim 2240 printf(" -b, --basetype using base atom type (default=off)\n");
49 tim 2099 printf(" -s, --selection=selection script general selection syntax\n");
50 tim 2053 printf(" --originsele=selection script select origin\n");
51     printf(" --refsele=selection script select reference\n");
52     printf(" --repeatX=INT The number of images to repeat in the x \n direction (default=`0')\n");
53     printf(" --repeatY=INT The number of images to repeat in the y \n direction (default=`0')\n");
54     printf(" --repeatZ=INT The number of images to repeat in the z \n direction (default=`0')\n");
55 tim 1501 }
56    
57    
58     static char *gengetopt_strdup (const char *s);
59    
60     /* gengetopt_strdup() */
61     /* strdup.c replacement of strdup, which is not standard */
62     char *
63     gengetopt_strdup (const char *s)
64     {
65     char *result = (char*)malloc(strlen(s) + 1);
66     if (result == (char*)0)
67     return (char*)0;
68     strcpy(result, s);
69     return result;
70     }
71    
72     int
73     cmdline_parser (int argc, char * const *argv, struct gengetopt_args_info *args_info)
74     {
75     int c; /* Character of the parsed option. */
76     int missing_required_options = 0;
77    
78     args_info->help_given = 0 ;
79     args_info->version_given = 0 ;
80     args_info->input_given = 0 ;
81     args_info->output_given = 0 ;
82     args_info->frame_given = 0 ;
83     args_info->water_given = 0 ;
84     args_info->periodicBox_given = 0 ;
85     args_info->zconstraint_given = 0 ;
86     args_info->rigidbody_given = 0 ;
87     args_info->watertype_given = 0 ;
88 tim 2240 args_info->basetype_given = 0 ;
89 tim 1975 args_info->selection_given = 0 ;
90 tim 2053 args_info->originsele_given = 0 ;
91     args_info->refsele_given = 0 ;
92 tim 1501 args_info->repeatX_given = 0 ;
93     args_info->repeatY_given = 0 ;
94     args_info->repeatZ_given = 0 ;
95 tim 2240 #define clear_args() { \
96     args_info->input_arg = NULL; \
97     args_info->output_arg = NULL; \
98     args_info->frame_arg = 1 ;\
99     args_info->water_flag = 0;\
100     args_info->periodicBox_flag = 0;\
101     args_info->zconstraint_flag = 0;\
102     args_info->rigidbody_flag = 0;\
103     args_info->watertype_flag = 1;\
104     args_info->basetype_flag = 0;\
105     args_info->selection_arg = NULL; \
106     args_info->originsele_arg = NULL; \
107     args_info->refsele_arg = NULL; \
108     args_info->repeatX_arg = 0 ;\
109     args_info->repeatY_arg = 0 ;\
110     args_info->repeatZ_arg = 0 ;\
111     }
112 tim 1501
113     clear_args();
114    
115     optarg = 0;
116     optind = 1;
117     opterr = 1;
118     optopt = '?';
119    
120     while (1)
121     {
122     int option_index = 0;
123     char *stop_char;
124    
125     static struct option long_options[] = {
126     { "help", 0, NULL, 'h' },
127     { "version", 0, NULL, 'V' },
128     { "input", 1, NULL, 'i' },
129     { "output", 1, NULL, 'o' },
130     { "frame", 1, NULL, 'n' },
131     { "water", 0, NULL, 'w' },
132     { "periodicBox", 0, NULL, 'm' },
133     { "zconstraint", 0, NULL, 'z' },
134     { "rigidbody", 0, NULL, 'r' },
135     { "watertype", 0, NULL, 't' },
136 tim 2240 { "basetype", 0, NULL, 'b' },
137 tim 1975 { "selection", 1, NULL, 's' },
138 tim 2053 { "originsele", 1, NULL, 0 },
139     { "refsele", 1, NULL, 0 },
140 tim 1501 { "repeatX", 1, NULL, 0 },
141     { "repeatY", 1, NULL, 0 },
142     { "repeatZ", 1, NULL, 0 },
143     { NULL, 0, NULL, 0 }
144     };
145    
146     stop_char = 0;
147 tim 2240 c = getopt_long (argc, argv, "hVi:o:n:wmzrtbs:", long_options, &option_index);
148 tim 1501
149     if (c == -1) break; /* Exit from `while (1)' loop. */
150    
151     switch (c)
152     {
153     case 'h': /* Print help and exit. */
154     clear_args ();
155     cmdline_parser_print_help ();
156     exit (EXIT_SUCCESS);
157    
158     case 'V': /* Print version and exit. */
159     clear_args ();
160     cmdline_parser_print_version ();
161     exit (EXIT_SUCCESS);
162    
163     case 'i': /* input dump file. */
164     if (args_info->input_given)
165     {
166     fprintf (stderr, "%s: `--input' (`-i') option given more than once\n", CMDLINE_PARSER_PACKAGE);
167     clear_args ();
168     exit (EXIT_FAILURE);
169     }
170     args_info->input_given = 1;
171     args_info->input_arg = gengetopt_strdup (optarg);
172     break;
173    
174     case 'o': /* output file name. */
175     if (args_info->output_given)
176     {
177     fprintf (stderr, "%s: `--output' (`-o') option given more than once\n", CMDLINE_PARSER_PACKAGE);
178     clear_args ();
179     exit (EXIT_FAILURE);
180     }
181     args_info->output_given = 1;
182     args_info->output_arg = gengetopt_strdup (optarg);
183     break;
184    
185     case 'n': /* print every n frame. */
186     if (args_info->frame_given)
187     {
188     fprintf (stderr, "%s: `--frame' (`-n') option given more than once\n", CMDLINE_PARSER_PACKAGE);
189     clear_args ();
190     exit (EXIT_FAILURE);
191     }
192     args_info->frame_given = 1;
193     args_info->frame_arg = strtol (optarg,&stop_char,0);
194     break;
195    
196     case 'w': /* skip the the waters. */
197     if (args_info->water_given)
198     {
199     fprintf (stderr, "%s: `--water' (`-w') option given more than once\n", CMDLINE_PARSER_PACKAGE);
200     clear_args ();
201     exit (EXIT_FAILURE);
202     }
203     args_info->water_given = 1;
204     args_info->water_flag = !(args_info->water_flag);
205     break;
206    
207     case 'm': /* map to the periodic box. */
208     if (args_info->periodicBox_given)
209     {
210     fprintf (stderr, "%s: `--periodicBox' (`-m') option given more than once\n", CMDLINE_PARSER_PACKAGE);
211     clear_args ();
212     exit (EXIT_FAILURE);
213     }
214     args_info->periodicBox_given = 1;
215     args_info->periodicBox_flag = !(args_info->periodicBox_flag);
216     break;
217    
218     case 'z': /* replace the atom types of zconstraint molecules. */
219     if (args_info->zconstraint_given)
220     {
221     fprintf (stderr, "%s: `--zconstraint' (`-z') option given more than once\n", CMDLINE_PARSER_PACKAGE);
222     clear_args ();
223     exit (EXIT_FAILURE);
224     }
225     args_info->zconstraint_given = 1;
226     args_info->zconstraint_flag = !(args_info->zconstraint_flag);
227     break;
228    
229     case 'r': /* add a pseudo COM atom to rigidbody. */
230     if (args_info->rigidbody_given)
231     {
232     fprintf (stderr, "%s: `--rigidbody' (`-r') option given more than once\n", CMDLINE_PARSER_PACKAGE);
233     clear_args ();
234     exit (EXIT_FAILURE);
235     }
236     args_info->rigidbody_given = 1;
237     args_info->rigidbody_flag = !(args_info->rigidbody_flag);
238     break;
239    
240     case 't': /* replace the atom type of water model. */
241     if (args_info->watertype_given)
242     {
243     fprintf (stderr, "%s: `--watertype' (`-t') option given more than once\n", CMDLINE_PARSER_PACKAGE);
244     clear_args ();
245     exit (EXIT_FAILURE);
246     }
247     args_info->watertype_given = 1;
248     args_info->watertype_flag = !(args_info->watertype_flag);
249     break;
250    
251 tim 2240 case 'b': /* using base atom type. */
252     if (args_info->basetype_given)
253     {
254     fprintf (stderr, "%s: `--basetype' (`-b') option given more than once\n", CMDLINE_PARSER_PACKAGE);
255     clear_args ();
256     exit (EXIT_FAILURE);
257     }
258     args_info->basetype_given = 1;
259     args_info->basetype_flag = !(args_info->basetype_flag);
260     break;
261    
262 tim 2099 case 's': /* general selection syntax. */
263 tim 1975 if (args_info->selection_given)
264     {
265     fprintf (stderr, "%s: `--selection' (`-s') option given more than once\n", CMDLINE_PARSER_PACKAGE);
266     clear_args ();
267     exit (EXIT_FAILURE);
268     }
269     args_info->selection_given = 1;
270     args_info->selection_arg = gengetopt_strdup (optarg);
271     break;
272 tim 1501
273 tim 1975
274 tim 1501 case 0: /* Long option with no short option */
275 tim 2053 /* select origin. */
276     if (strcmp (long_options[option_index].name, "originsele") == 0)
277 tim 2240 {
278     if (args_info->originsele_given)
279     {
280     fprintf (stderr, "%s: `--originsele' option given more than once\n", CMDLINE_PARSER_PACKAGE);
281     clear_args ();
282     exit (EXIT_FAILURE);
283     }
284     args_info->originsele_given = 1;
285     args_info->originsele_arg = gengetopt_strdup (optarg);
286     break;
287     }
288 tim 2053
289     /* select reference. */
290     else if (strcmp (long_options[option_index].name, "refsele") == 0)
291 tim 2240 {
292     if (args_info->refsele_given)
293     {
294     fprintf (stderr, "%s: `--refsele' option given more than once\n", CMDLINE_PARSER_PACKAGE);
295     clear_args ();
296     exit (EXIT_FAILURE);
297     }
298     args_info->refsele_given = 1;
299     args_info->refsele_arg = gengetopt_strdup (optarg);
300     break;
301     }
302 tim 2053
303 tim 1501 /* The number of images to repeat in the x direction. */
304 tim 2053 else if (strcmp (long_options[option_index].name, "repeatX") == 0)
305 tim 2240 {
306     if (args_info->repeatX_given)
307     {
308     fprintf (stderr, "%s: `--repeatX' option given more than once\n", CMDLINE_PARSER_PACKAGE);
309     clear_args ();
310     exit (EXIT_FAILURE);
311     }
312     args_info->repeatX_given = 1;
313     args_info->repeatX_arg = strtol (optarg,&stop_char,0);
314     break;
315     }
316 tim 1501
317     /* The number of images to repeat in the y direction. */
318     else if (strcmp (long_options[option_index].name, "repeatY") == 0)
319 tim 2240 {
320     if (args_info->repeatY_given)
321     {
322     fprintf (stderr, "%s: `--repeatY' option given more than once\n", CMDLINE_PARSER_PACKAGE);
323     clear_args ();
324     exit (EXIT_FAILURE);
325     }
326     args_info->repeatY_given = 1;
327     args_info->repeatY_arg = strtol (optarg,&stop_char,0);
328     break;
329     }
330 tim 1501
331     /* The number of images to repeat in the z direction. */
332     else if (strcmp (long_options[option_index].name, "repeatZ") == 0)
333 tim 2240 {
334     if (args_info->repeatZ_given)
335     {
336     fprintf (stderr, "%s: `--repeatZ' option given more than once\n", CMDLINE_PARSER_PACKAGE);
337     clear_args ();
338     exit (EXIT_FAILURE);
339     }
340     args_info->repeatZ_given = 1;
341     args_info->repeatZ_arg = strtol (optarg,&stop_char,0);
342     break;
343     }
344 tim 1501
345    
346     case '?': /* Invalid option. */
347     /* `getopt_long' already printed an error message. */
348     exit (EXIT_FAILURE);
349    
350     default: /* bug: option not considered. */
351     fprintf (stderr, "%s: option unknown: %c\n", CMDLINE_PARSER_PACKAGE, c);
352     abort ();
353     } /* switch */
354     } /* while */
355    
356    
357     if (! args_info->input_given)
358     {
359     fprintf (stderr, "%s: '--input' ('-i') option required\n", CMDLINE_PARSER_PACKAGE);
360     missing_required_options = 1;
361     }
362     if ( missing_required_options )
363     exit (EXIT_FAILURE);
364    
365     return 0;
366     }