| 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 |
} |