| 1 |  | /* | 
| 2 | < | File autogenerated by gengetopt version 2.11 | 
| 2 | > | File autogenerated by gengetopt version 2.16 | 
| 3 |  | generated with the following command: | 
| 4 | < | /home/maul/gezelter/tim/bin/gengetopt -i StaticProps.ggo -F StaticPropsCmd | 
| 4 | > | gengetopt -F StaticPropsCmd | 
| 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 | – |  | 
| 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 "StaticPropsCmd.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 int | 
| 33 | + | cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error); | 
| 34 | + |  | 
| 35 | + | static char * | 
| 36 | + | gengetopt_strdup (const char *s); | 
| 37 | + |  | 
| 38 | + | static | 
| 39 | + | void clear_given (struct gengetopt_args_info *args_info) | 
| 40 | + | { | 
| 41 | + | args_info->help_given = 0 ; | 
| 42 | + | args_info->version_given = 0 ; | 
| 43 | + | args_info->input_given = 0 ; | 
| 44 | + | args_info->output_given = 0 ; | 
| 45 | + | args_info->step_given = 0 ; | 
| 46 | + | args_info->nrbins_given = 0 ; | 
| 47 | + | args_info->nanglebins_given = 0 ; | 
| 48 | + | args_info->length_given = 0 ; | 
| 49 | + | args_info->zoffset_given = 0 ; | 
| 50 | + | args_info->sele1_given = 0 ; | 
| 51 | + | args_info->sele2_given = 0 ; | 
| 52 | + | args_info->sele3_given = 0 ; | 
| 53 | + | args_info->refsele_given = 0 ; | 
| 54 | + | args_info->molname_given = 0 ; | 
| 55 | + | args_info->begin_given = 0 ; | 
| 56 | + | args_info->end_given = 0 ; | 
| 57 | + | args_info->gofr_given = 0 ; | 
| 58 | + | args_info->r_theta_given = 0 ; | 
| 59 | + | args_info->r_omega_given = 0 ; | 
| 60 | + | args_info->theta_omega_given = 0 ; | 
| 61 | + | args_info->gxyz_given = 0 ; | 
| 62 | + | args_info->p2_given = 0 ; | 
| 63 | + | args_info->scd_given = 0 ; | 
| 64 | + | args_info->density_given = 0 ; | 
| 65 | + | args_info->slab_density_given = 0 ; | 
| 66 | + | args_info->staticProps_group_counter = 0 ; | 
| 67 | + | } | 
| 68 | + |  | 
| 69 | + | static | 
| 70 | + | void clear_args (struct gengetopt_args_info *args_info) | 
| 71 | + | { | 
| 72 | + | args_info->input_arg = NULL; | 
| 73 | + | args_info->input_orig = NULL; | 
| 74 | + | args_info->output_arg = NULL; | 
| 75 | + | args_info->output_orig = NULL; | 
| 76 | + | args_info->step_arg = 1; | 
| 77 | + | args_info->step_orig = NULL; | 
| 78 | + | args_info->nrbins_arg = 100; | 
| 79 | + | args_info->nrbins_orig = NULL; | 
| 80 | + | args_info->nanglebins_arg = 50; | 
| 81 | + | args_info->nanglebins_orig = NULL; | 
| 82 | + | args_info->length_orig = NULL; | 
| 83 | + | args_info->zoffset_arg = 0; | 
| 84 | + | args_info->zoffset_orig = NULL; | 
| 85 | + | args_info->sele1_arg = NULL; | 
| 86 | + | args_info->sele1_orig = NULL; | 
| 87 | + | args_info->sele2_arg = NULL; | 
| 88 | + | args_info->sele2_orig = NULL; | 
| 89 | + | args_info->sele3_arg = NULL; | 
| 90 | + | args_info->sele3_orig = NULL; | 
| 91 | + | args_info->refsele_arg = NULL; | 
| 92 | + | args_info->refsele_orig = NULL; | 
| 93 | + | args_info->molname_arg = NULL; | 
| 94 | + | args_info->molname_orig = NULL; | 
| 95 | + | args_info->begin_orig = NULL; | 
| 96 | + | args_info->end_orig = NULL; | 
| 97 | + |  | 
| 98 | + | } | 
| 99 | + |  | 
| 100 |  | void | 
| 101 |  | cmdline_parser_print_version (void) | 
| 102 |  | { | 
| 107 |  | cmdline_parser_print_help (void) | 
| 108 |  | { | 
| 109 |  | cmdline_parser_print_version (); | 
| 110 | < | printf("\n" | 
| 111 | < | "Usage: %s [OPTIONS]...\n", CMDLINE_PARSER_PACKAGE); | 
| 112 | < | printf("\n"); | 
| 113 | < | printf("  -h, --help                      Print help and exit\n"); | 
| 114 | < | printf("  -V, --version                   Print version and exit\n"); | 
| 115 | < | printf("  -i, --input=filename            input dump file\n"); | 
| 116 | < | printf("  -o, --output=filename           output file name\n"); | 
| 117 | < | printf("  -n, --step=INT                  process every n frame  (default=`1')\n"); | 
| 118 | < | printf("  -r, --nrbins=INT                number of bins for distance  (default=`100')\n"); | 
| 119 | < | printf("  -a, --nanglebins=INT            number of bins for cos(angle)  (default=\n                                    `50')\n"); | 
| 120 | < | printf("  -l, --length=DOUBLE             maximum length (Defaults to 1/2 smallest \n                                    length of first frame)\n"); | 
| 121 | < | printf("      --sele1=selection script    select first stuntdouble set\n"); | 
| 122 | < | printf("      --sele2=selection script    select second stuntdouble set\n"); | 
| 123 | < | printf("      --refsele=selection script  select reference (use and only use with \n                                    --gxyz)\n"); | 
| 124 | < | printf("\n"); | 
| 125 | < | printf(" Group: staticProps  an option of this group is required\n"); | 
| 126 | < | printf("      --gofr                      g(r)\n"); | 
| 127 | < | printf("      --r_theta                   g(r, cos(theta))\n"); | 
| 128 | < | printf("      --r_omega                   g(r, cos(omega))\n"); | 
| 129 | < | printf("      --theta_omega               g(cos(theta), cos(omega))\n"); | 
| 130 | < | printf("      --gxyz                      g(x, y, z)\n"); | 
| 131 | < | printf("      --p2                        p2 order parameter\n"); | 
| 110 | > | printf("\nUsage: StaticProps [OPTIONS]...\n\n"); | 
| 111 | > | printf("%s\n","  -h, --help                    Print help and exit"); | 
| 112 | > | printf("%s\n","  -V, --version                 Print version and exit"); | 
| 113 | > | printf("%s\n","  -i, --input=filename          input dump file"); | 
| 114 | > | printf("%s\n","  -o, --output=filename         output file name"); | 
| 115 | > | printf("%s\n","  -n, --step=INT                process every n frame  (default=`1')"); | 
| 116 | > | printf("%s\n","  -r, --nrbins=INT              number of bins for distance  (default=`100')"); | 
| 117 | > | printf("%s\n","  -a, --nanglebins=INT          number of bins for cos(angle)  (default=`50')"); | 
| 118 | > | printf("%s\n","  -l, --length=DOUBLE           maximum length (Defaults to 1/2 smallest length \n                                  of first frame)"); | 
| 119 | > | printf("%s\n","  -z, --zoffset=DOUBLE          Where to set the zero for the slab_density \n                                  calculation  (default=`0')"); | 
| 120 | > | printf("%s\n","      --sele1=selection script  select the first stuntdouble set"); | 
| 121 | > | printf("%s\n","      --sele2=selection script  select the second stuntdouble set"); | 
| 122 | > | printf("%s\n","      --sele3=selection script  select the third stuntdouble set"); | 
| 123 | > | printf("%s\n","      --refsele=selection script\n                                select reference (use and only use with --gxyz)"); | 
| 124 | > | printf("%s\n","      --molname=STRING          molecule name"); | 
| 125 | > | printf("%s\n","      --begin=INT               begin interanl index"); | 
| 126 | > | printf("%s\n","      --end=INT                 end internal index"); | 
| 127 | > | printf("%s\n","\n Group: staticProps\n   an option of this group is required"); | 
| 128 | > | printf("%s\n","      --gofr                    g(r)"); | 
| 129 | > | printf("%s\n","      --r_theta                 g(r, cos(theta))"); | 
| 130 | > | printf("%s\n","      --r_omega                 g(r, cos(omega))"); | 
| 131 | > | printf("%s\n","      --theta_omega             g(cos(theta), cos(omega))"); | 
| 132 | > | printf("%s\n","      --gxyz                    g(x, y, z)"); | 
| 133 | > | printf("%s\n","      --p2                      p2 order parameter (--sele1 and --sele2 must be \n                                  specified)"); | 
| 134 | > | printf("%s\n","      --scd                     scd order parameter(either --sele1, --sele2, \n                                  --sele3 are specified or --molname, --begin, \n                                  --end are specified)"); | 
| 135 | > | printf("%s\n","      --density                 density plot (--sele1 must be specified)"); | 
| 136 | > | printf("%s\n","      --slab_density            slab density (--sele1 must be specified)"); | 
| 137 | > |  | 
| 138 |  | } | 
| 139 |  |  | 
| 140 | + | void | 
| 141 | + | cmdline_parser_init (struct gengetopt_args_info *args_info) | 
| 142 | + | { | 
| 143 | + | clear_given (args_info); | 
| 144 | + | clear_args (args_info); | 
| 145 | + | } | 
| 146 |  |  | 
| 147 | < | static char *gengetopt_strdup (const char *s); | 
| 147 | > | static void | 
| 148 | > | cmdline_parser_release (struct gengetopt_args_info *args_info) | 
| 149 | > | { | 
| 150 | > |  | 
| 151 | > | if (args_info->input_arg) | 
| 152 | > | { | 
| 153 | > | free (args_info->input_arg); /* free previous argument */ | 
| 154 | > | args_info->input_arg = 0; | 
| 155 | > | } | 
| 156 | > | if (args_info->input_orig) | 
| 157 | > | { | 
| 158 | > | free (args_info->input_orig); /* free previous argument */ | 
| 159 | > | args_info->input_orig = 0; | 
| 160 | > | } | 
| 161 | > | if (args_info->output_arg) | 
| 162 | > | { | 
| 163 | > | free (args_info->output_arg); /* free previous argument */ | 
| 164 | > | args_info->output_arg = 0; | 
| 165 | > | } | 
| 166 | > | if (args_info->output_orig) | 
| 167 | > | { | 
| 168 | > | free (args_info->output_orig); /* free previous argument */ | 
| 169 | > | args_info->output_orig = 0; | 
| 170 | > | } | 
| 171 | > | if (args_info->step_orig) | 
| 172 | > | { | 
| 173 | > | free (args_info->step_orig); /* free previous argument */ | 
| 174 | > | args_info->step_orig = 0; | 
| 175 | > | } | 
| 176 | > | if (args_info->nrbins_orig) | 
| 177 | > | { | 
| 178 | > | free (args_info->nrbins_orig); /* free previous argument */ | 
| 179 | > | args_info->nrbins_orig = 0; | 
| 180 | > | } | 
| 181 | > | if (args_info->nanglebins_orig) | 
| 182 | > | { | 
| 183 | > | free (args_info->nanglebins_orig); /* free previous argument */ | 
| 184 | > | args_info->nanglebins_orig = 0; | 
| 185 | > | } | 
| 186 | > | if (args_info->length_orig) | 
| 187 | > | { | 
| 188 | > | free (args_info->length_orig); /* free previous argument */ | 
| 189 | > | args_info->length_orig = 0; | 
| 190 | > | } | 
| 191 | > | if (args_info->zoffset_orig) | 
| 192 | > | { | 
| 193 | > | free (args_info->zoffset_orig); /* free previous argument */ | 
| 194 | > | args_info->zoffset_orig = 0; | 
| 195 | > | } | 
| 196 | > | if (args_info->sele1_arg) | 
| 197 | > | { | 
| 198 | > | free (args_info->sele1_arg); /* free previous argument */ | 
| 199 | > | args_info->sele1_arg = 0; | 
| 200 | > | } | 
| 201 | > | if (args_info->sele1_orig) | 
| 202 | > | { | 
| 203 | > | free (args_info->sele1_orig); /* free previous argument */ | 
| 204 | > | args_info->sele1_orig = 0; | 
| 205 | > | } | 
| 206 | > | if (args_info->sele2_arg) | 
| 207 | > | { | 
| 208 | > | free (args_info->sele2_arg); /* free previous argument */ | 
| 209 | > | args_info->sele2_arg = 0; | 
| 210 | > | } | 
| 211 | > | if (args_info->sele2_orig) | 
| 212 | > | { | 
| 213 | > | free (args_info->sele2_orig); /* free previous argument */ | 
| 214 | > | args_info->sele2_orig = 0; | 
| 215 | > | } | 
| 216 | > | if (args_info->sele3_arg) | 
| 217 | > | { | 
| 218 | > | free (args_info->sele3_arg); /* free previous argument */ | 
| 219 | > | args_info->sele3_arg = 0; | 
| 220 | > | } | 
| 221 | > | if (args_info->sele3_orig) | 
| 222 | > | { | 
| 223 | > | free (args_info->sele3_orig); /* free previous argument */ | 
| 224 | > | args_info->sele3_orig = 0; | 
| 225 | > | } | 
| 226 | > | if (args_info->refsele_arg) | 
| 227 | > | { | 
| 228 | > | free (args_info->refsele_arg); /* free previous argument */ | 
| 229 | > | args_info->refsele_arg = 0; | 
| 230 | > | } | 
| 231 | > | if (args_info->refsele_orig) | 
| 232 | > | { | 
| 233 | > | free (args_info->refsele_orig); /* free previous argument */ | 
| 234 | > | args_info->refsele_orig = 0; | 
| 235 | > | } | 
| 236 | > | if (args_info->molname_arg) | 
| 237 | > | { | 
| 238 | > | free (args_info->molname_arg); /* free previous argument */ | 
| 239 | > | args_info->molname_arg = 0; | 
| 240 | > | } | 
| 241 | > | if (args_info->molname_orig) | 
| 242 | > | { | 
| 243 | > | free (args_info->molname_orig); /* free previous argument */ | 
| 244 | > | args_info->molname_orig = 0; | 
| 245 | > | } | 
| 246 | > | if (args_info->begin_orig) | 
| 247 | > | { | 
| 248 | > | free (args_info->begin_orig); /* free previous argument */ | 
| 249 | > | args_info->begin_orig = 0; | 
| 250 | > | } | 
| 251 | > | if (args_info->end_orig) | 
| 252 | > | { | 
| 253 | > | free (args_info->end_orig); /* free previous argument */ | 
| 254 | > | args_info->end_orig = 0; | 
| 255 | > | } | 
| 256 | > |  | 
| 257 | > | clear_given (args_info); | 
| 258 | > | } | 
| 259 | > |  | 
| 260 | > | int | 
| 261 | > | cmdline_parser_file_save(const char *filename, struct gengetopt_args_info *args_info) | 
| 262 | > | { | 
| 263 | > | FILE *outfile; | 
| 264 | > | int i = 0; | 
| 265 | > |  | 
| 266 | > | outfile = fopen(filename, "w"); | 
| 267 | > |  | 
| 268 | > | if (!outfile) | 
| 269 | > | { | 
| 270 | > | fprintf (stderr, "%s: cannot open file for writing: %s\n", CMDLINE_PARSER_PACKAGE, filename); | 
| 271 | > | return EXIT_FAILURE; | 
| 272 | > | } | 
| 273 | > |  | 
| 274 | > | if (args_info->help_given) { | 
| 275 | > | fprintf(outfile, "%s\n", "help"); | 
| 276 | > | } | 
| 277 | > | if (args_info->version_given) { | 
| 278 | > | fprintf(outfile, "%s\n", "version"); | 
| 279 | > | } | 
| 280 | > | if (args_info->input_given) { | 
| 281 | > | if (args_info->input_orig) { | 
| 282 | > | fprintf(outfile, "%s=\"%s\"\n", "input", args_info->input_orig); | 
| 283 | > | } else { | 
| 284 | > | fprintf(outfile, "%s\n", "input"); | 
| 285 | > | } | 
| 286 | > | } | 
| 287 | > | if (args_info->output_given) { | 
| 288 | > | if (args_info->output_orig) { | 
| 289 | > | fprintf(outfile, "%s=\"%s\"\n", "output", args_info->output_orig); | 
| 290 | > | } else { | 
| 291 | > | fprintf(outfile, "%s\n", "output"); | 
| 292 | > | } | 
| 293 | > | } | 
| 294 | > | if (args_info->step_given) { | 
| 295 | > | if (args_info->step_orig) { | 
| 296 | > | fprintf(outfile, "%s=\"%s\"\n", "step", args_info->step_orig); | 
| 297 | > | } else { | 
| 298 | > | fprintf(outfile, "%s\n", "step"); | 
| 299 | > | } | 
| 300 | > | } | 
| 301 | > | if (args_info->nrbins_given) { | 
| 302 | > | if (args_info->nrbins_orig) { | 
| 303 | > | fprintf(outfile, "%s=\"%s\"\n", "nrbins", args_info->nrbins_orig); | 
| 304 | > | } else { | 
| 305 | > | fprintf(outfile, "%s\n", "nrbins"); | 
| 306 | > | } | 
| 307 | > | } | 
| 308 | > | if (args_info->nanglebins_given) { | 
| 309 | > | if (args_info->nanglebins_orig) { | 
| 310 | > | fprintf(outfile, "%s=\"%s\"\n", "nanglebins", args_info->nanglebins_orig); | 
| 311 | > | } else { | 
| 312 | > | fprintf(outfile, "%s\n", "nanglebins"); | 
| 313 | > | } | 
| 314 | > | } | 
| 315 | > | if (args_info->length_given) { | 
| 316 | > | if (args_info->length_orig) { | 
| 317 | > | fprintf(outfile, "%s=\"%s\"\n", "length", args_info->length_orig); | 
| 318 | > | } else { | 
| 319 | > | fprintf(outfile, "%s\n", "length"); | 
| 320 | > | } | 
| 321 | > | } | 
| 322 | > | if (args_info->zoffset_given) { | 
| 323 | > | if (args_info->zoffset_orig) { | 
| 324 | > | fprintf(outfile, "%s=\"%s\"\n", "zoffset", args_info->zoffset_orig); | 
| 325 | > | } else { | 
| 326 | > | fprintf(outfile, "%s\n", "zoffset"); | 
| 327 | > | } | 
| 328 | > | } | 
| 329 | > | if (args_info->sele1_given) { | 
| 330 | > | if (args_info->sele1_orig) { | 
| 331 | > | fprintf(outfile, "%s=\"%s\"\n", "sele1", args_info->sele1_orig); | 
| 332 | > | } else { | 
| 333 | > | fprintf(outfile, "%s\n", "sele1"); | 
| 334 | > | } | 
| 335 | > | } | 
| 336 | > | if (args_info->sele2_given) { | 
| 337 | > | if (args_info->sele2_orig) { | 
| 338 | > | fprintf(outfile, "%s=\"%s\"\n", "sele2", args_info->sele2_orig); | 
| 339 | > | } else { | 
| 340 | > | fprintf(outfile, "%s\n", "sele2"); | 
| 341 | > | } | 
| 342 | > | } | 
| 343 | > | if (args_info->sele3_given) { | 
| 344 | > | if (args_info->sele3_orig) { | 
| 345 | > | fprintf(outfile, "%s=\"%s\"\n", "sele3", args_info->sele3_orig); | 
| 346 | > | } else { | 
| 347 | > | fprintf(outfile, "%s\n", "sele3"); | 
| 348 | > | } | 
| 349 | > | } | 
| 350 | > | if (args_info->refsele_given) { | 
| 351 | > | if (args_info->refsele_orig) { | 
| 352 | > | fprintf(outfile, "%s=\"%s\"\n", "refsele", args_info->refsele_orig); | 
| 353 | > | } else { | 
| 354 | > | fprintf(outfile, "%s\n", "refsele"); | 
| 355 | > | } | 
| 356 | > | } | 
| 357 | > | if (args_info->molname_given) { | 
| 358 | > | if (args_info->molname_orig) { | 
| 359 | > | fprintf(outfile, "%s=\"%s\"\n", "molname", args_info->molname_orig); | 
| 360 | > | } else { | 
| 361 | > | fprintf(outfile, "%s\n", "molname"); | 
| 362 | > | } | 
| 363 | > | } | 
| 364 | > | if (args_info->begin_given) { | 
| 365 | > | if (args_info->begin_orig) { | 
| 366 | > | fprintf(outfile, "%s=\"%s\"\n", "begin", args_info->begin_orig); | 
| 367 | > | } else { | 
| 368 | > | fprintf(outfile, "%s\n", "begin"); | 
| 369 | > | } | 
| 370 | > | } | 
| 371 | > | if (args_info->end_given) { | 
| 372 | > | if (args_info->end_orig) { | 
| 373 | > | fprintf(outfile, "%s=\"%s\"\n", "end", args_info->end_orig); | 
| 374 | > | } else { | 
| 375 | > | fprintf(outfile, "%s\n", "end"); | 
| 376 | > | } | 
| 377 | > | } | 
| 378 | > | if (args_info->gofr_given) { | 
| 379 | > | fprintf(outfile, "%s\n", "gofr"); | 
| 380 | > | } | 
| 381 | > | if (args_info->r_theta_given) { | 
| 382 | > | fprintf(outfile, "%s\n", "r_theta"); | 
| 383 | > | } | 
| 384 | > | if (args_info->r_omega_given) { | 
| 385 | > | fprintf(outfile, "%s\n", "r_omega"); | 
| 386 | > | } | 
| 387 | > | if (args_info->theta_omega_given) { | 
| 388 | > | fprintf(outfile, "%s\n", "theta_omega"); | 
| 389 | > | } | 
| 390 | > | if (args_info->gxyz_given) { | 
| 391 | > | fprintf(outfile, "%s\n", "gxyz"); | 
| 392 | > | } | 
| 393 | > | if (args_info->p2_given) { | 
| 394 | > | fprintf(outfile, "%s\n", "p2"); | 
| 395 | > | } | 
| 396 | > | if (args_info->scd_given) { | 
| 397 | > | fprintf(outfile, "%s\n", "scd"); | 
| 398 | > | } | 
| 399 | > | if (args_info->density_given) { | 
| 400 | > | fprintf(outfile, "%s\n", "density"); | 
| 401 | > | } | 
| 402 | > | if (args_info->slab_density_given) { | 
| 403 | > | fprintf(outfile, "%s\n", "slab_density"); | 
| 404 | > | } | 
| 405 | > |  | 
| 406 | > | fclose (outfile); | 
| 407 |  |  | 
| 408 | + | i = EXIT_SUCCESS; | 
| 409 | + | return i; | 
| 410 | + | } | 
| 411 | + |  | 
| 412 | + | void | 
| 413 | + | cmdline_parser_free (struct gengetopt_args_info *args_info) | 
| 414 | + | { | 
| 415 | + | cmdline_parser_release (args_info); | 
| 416 | + | } | 
| 417 | + |  | 
| 418 | + |  | 
| 419 |  | /* gengetopt_strdup() */ | 
| 420 |  | /* strdup.c replacement of strdup, which is not standard */ | 
| 421 |  | char * | 
| 422 |  | gengetopt_strdup (const char *s) | 
| 423 |  | { | 
| 424 | < | char *result = (char*)malloc(strlen(s) + 1); | 
| 424 | > | char *result = NULL; | 
| 425 | > | if (!s) | 
| 426 | > | return result; | 
| 427 | > |  | 
| 428 | > | result = (char*)malloc(strlen(s) + 1); | 
| 429 |  | if (result == (char*)0) | 
| 430 |  | return (char*)0; | 
| 431 |  | strcpy(result, s); | 
| 432 |  | return result; | 
| 433 |  | } | 
| 434 |  |  | 
| 435 | < | int | 
| 436 | < | cmdline_parser (int argc, char * const *argv, struct gengetopt_args_info *args_info) | 
| 435 | > | static void | 
| 436 | > | reset_group_staticProps(struct gengetopt_args_info *args_info); | 
| 437 | > |  | 
| 438 | > | static void | 
| 439 | > | reset_group_staticProps(struct gengetopt_args_info *args_info) | 
| 440 |  | { | 
| 441 | < | int c;        /* Character of the parsed option.  */ | 
| 442 | < | int missing_required_options = 0; | 
| 79 | < | int staticProps_group_counter = 0; | 
| 441 | > | if (! args_info->staticProps_group_counter) | 
| 442 | > | return; | 
| 443 |  |  | 
| 81 | – |  | 
| 82 | – | args_info->help_given = 0 ; | 
| 83 | – | args_info->version_given = 0 ; | 
| 84 | – | args_info->input_given = 0 ; | 
| 85 | – | args_info->output_given = 0 ; | 
| 86 | – | args_info->step_given = 0 ; | 
| 87 | – | args_info->nrbins_given = 0 ; | 
| 88 | – | args_info->nanglebins_given = 0 ; | 
| 89 | – | args_info->length_given = 0 ; | 
| 90 | – | args_info->sele1_given = 0 ; | 
| 91 | – | args_info->sele2_given = 0 ; | 
| 92 | – | args_info->refsele_given = 0 ; | 
| 444 |  | args_info->gofr_given = 0 ; | 
| 445 |  | args_info->r_theta_given = 0 ; | 
| 446 |  | args_info->r_omega_given = 0 ; | 
| 447 |  | args_info->theta_omega_given = 0 ; | 
| 448 |  | args_info->gxyz_given = 0 ; | 
| 449 |  | args_info->p2_given = 0 ; | 
| 450 | < | #define clear_args() { \ | 
| 451 | < | args_info->input_arg = NULL; \ | 
| 452 | < | args_info->output_arg = NULL; \ | 
| 453 | < | args_info->step_arg = 1 ;\ | 
| 454 | < | args_info->nrbins_arg = 100 ;\ | 
| 104 | < | args_info->nanglebins_arg = 50 ;\ | 
| 105 | < | args_info->sele1_arg = NULL; \ | 
| 106 | < | args_info->sele2_arg = NULL; \ | 
| 107 | < | args_info->refsele_arg = NULL; \ | 
| 450 | > | args_info->scd_given = 0 ; | 
| 451 | > | args_info->density_given = 0 ; | 
| 452 | > | args_info->slab_density_given = 0 ; | 
| 453 | > |  | 
| 454 | > | args_info->staticProps_group_counter = 0; | 
| 455 |  | } | 
| 456 |  |  | 
| 457 | < | clear_args(); | 
| 457 | > | int | 
| 458 | > | cmdline_parser (int argc, char * const *argv, struct gengetopt_args_info *args_info) | 
| 459 | > | { | 
| 460 | > | return cmdline_parser2 (argc, argv, args_info, 0, 1, 1); | 
| 461 | > | } | 
| 462 |  |  | 
| 463 | + | int | 
| 464 | + | cmdline_parser2 (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required) | 
| 465 | + | { | 
| 466 | + | int result; | 
| 467 | + |  | 
| 468 | + | result = cmdline_parser_internal (argc, argv, args_info, override, initialize, check_required, NULL); | 
| 469 | + |  | 
| 470 | + | if (result == EXIT_FAILURE) | 
| 471 | + | { | 
| 472 | + | cmdline_parser_free (args_info); | 
| 473 | + | exit (EXIT_FAILURE); | 
| 474 | + | } | 
| 475 | + |  | 
| 476 | + | return result; | 
| 477 | + | } | 
| 478 | + |  | 
| 479 | + | int | 
| 480 | + | cmdline_parser_required (struct gengetopt_args_info *args_info, const char *prog_name) | 
| 481 | + | { | 
| 482 | + | int result = EXIT_SUCCESS; | 
| 483 | + |  | 
| 484 | + | if (cmdline_parser_required2(args_info, prog_name, NULL) > 0) | 
| 485 | + | result = EXIT_FAILURE; | 
| 486 | + |  | 
| 487 | + | if (result == EXIT_FAILURE) | 
| 488 | + | { | 
| 489 | + | cmdline_parser_free (args_info); | 
| 490 | + | exit (EXIT_FAILURE); | 
| 491 | + | } | 
| 492 | + |  | 
| 493 | + | return result; | 
| 494 | + | } | 
| 495 | + |  | 
| 496 | + | int | 
| 497 | + | cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error) | 
| 498 | + | { | 
| 499 | + | int error = 0; | 
| 500 | + |  | 
| 501 | + | if (! args_info->input_given) | 
| 502 | + | { | 
| 503 | + | fprintf (stderr, "%s: '--input' ('-i') option required%s\n", prog_name, (additional_error ? additional_error : "")); | 
| 504 | + | error = 1; | 
| 505 | + | } | 
| 506 | + | if (args_info->staticProps_group_counter == 0) | 
| 507 | + | { | 
| 508 | + | fprintf (stderr, "%s: %d options of group staticProps were given. One is required.%s\n", prog_name, args_info->staticProps_group_counter, (additional_error ? additional_error : "")); | 
| 509 | + | error = 1; | 
| 510 | + | } | 
| 511 | + |  | 
| 512 | + |  | 
| 513 | + | return error; | 
| 514 | + | } | 
| 515 | + |  | 
| 516 | + | int | 
| 517 | + | 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) | 
| 518 | + | { | 
| 519 | + | int c;        /* Character of the parsed option.  */ | 
| 520 | + |  | 
| 521 | + | int error = 0; | 
| 522 | + | struct gengetopt_args_info local_args_info; | 
| 523 | + |  | 
| 524 | + | if (initialize) | 
| 525 | + | cmdline_parser_init (args_info); | 
| 526 | + |  | 
| 527 | + | cmdline_parser_init (&local_args_info); | 
| 528 | + |  | 
| 529 |  | optarg = 0; | 
| 530 | < | optind = 1; | 
| 530 | > | optind = 0; | 
| 531 |  | opterr = 1; | 
| 532 |  | optopt = '?'; | 
| 533 |  |  | 
| 545 |  | { "nrbins",     1, NULL, 'r' }, | 
| 546 |  | { "nanglebins", 1, NULL, 'a' }, | 
| 547 |  | { "length",     1, NULL, 'l' }, | 
| 548 | + | { "zoffset",    1, NULL, 'z' }, | 
| 549 |  | { "sele1",      1, NULL, 0 }, | 
| 550 |  | { "sele2",      1, NULL, 0 }, | 
| 551 | + | { "sele3",      1, NULL, 0 }, | 
| 552 |  | { "refsele",    1, NULL, 0 }, | 
| 553 | + | { "molname",    1, NULL, 0 }, | 
| 554 | + | { "begin",      1, NULL, 0 }, | 
| 555 | + | { "end",        1, NULL, 0 }, | 
| 556 |  | { "gofr",       0, NULL, 0 }, | 
| 557 |  | { "r_theta",    0, NULL, 0 }, | 
| 558 |  | { "r_omega",    0, NULL, 0 }, | 
| 559 |  | { "theta_omega",        0, NULL, 0 }, | 
| 560 |  | { "gxyz",       0, NULL, 0 }, | 
| 561 |  | { "p2", 0, NULL, 0 }, | 
| 562 | + | { "scd",        0, NULL, 0 }, | 
| 563 | + | { "density",    0, NULL, 0 }, | 
| 564 | + | { "slab_density",       0, NULL, 0 }, | 
| 565 |  | { NULL, 0, NULL, 0 } | 
| 566 |  | }; | 
| 567 |  |  | 
| 568 |  | stop_char = 0; | 
| 569 | < | c = getopt_long (argc, argv, "hVi:o:n:r:a:l:", long_options, &option_index); | 
| 569 | > | c = getopt_long (argc, argv, "hVi:o:n:r:a:l:z:", long_options, &option_index); | 
| 570 |  |  | 
| 571 |  | if (c == -1) break;       /* Exit from `while (1)' loop.  */ | 
| 572 |  |  | 
| 573 |  | switch (c) | 
| 574 |  | { | 
| 575 |  | case 'h':       /* Print help and exit.  */ | 
| 151 | – | clear_args (); | 
| 576 |  | cmdline_parser_print_help (); | 
| 577 | + | cmdline_parser_free (&local_args_info); | 
| 578 |  | exit (EXIT_SUCCESS); | 
| 579 |  |  | 
| 580 |  | case 'V':       /* Print version and exit.  */ | 
| 156 | – | clear_args (); | 
| 581 |  | cmdline_parser_print_version (); | 
| 582 | + | cmdline_parser_free (&local_args_info); | 
| 583 |  | exit (EXIT_SUCCESS); | 
| 584 |  |  | 
| 585 |  | case 'i':       /* input dump file.  */ | 
| 586 | < | if (args_info->input_given) | 
| 586 | > | if (local_args_info.input_given) | 
| 587 |  | { | 
| 588 | < | fprintf (stderr, "%s: `--input' (`-i') option given more than once\n", CMDLINE_PARSER_PACKAGE); | 
| 589 | < | clear_args (); | 
| 165 | < | exit (EXIT_FAILURE); | 
| 588 | > | fprintf (stderr, "%s: `--input' (`-i') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); | 
| 589 | > | goto failure; | 
| 590 |  | } | 
| 591 | + | if (args_info->input_given && ! override) | 
| 592 | + | continue; | 
| 593 | + | local_args_info.input_given = 1; | 
| 594 |  | args_info->input_given = 1; | 
| 595 | + | if (args_info->input_arg) | 
| 596 | + | free (args_info->input_arg); /* free previous string */ | 
| 597 |  | args_info->input_arg = gengetopt_strdup (optarg); | 
| 598 | + | if (args_info->input_orig) | 
| 599 | + | free (args_info->input_orig); /* free previous string */ | 
| 600 | + | args_info->input_orig = gengetopt_strdup (optarg); | 
| 601 |  | break; | 
| 602 |  |  | 
| 603 |  | case 'o':       /* output file name.  */ | 
| 604 | < | if (args_info->output_given) | 
| 604 | > | if (local_args_info.output_given) | 
| 605 |  | { | 
| 606 | < | fprintf (stderr, "%s: `--output' (`-o') option given more than once\n", CMDLINE_PARSER_PACKAGE); | 
| 607 | < | clear_args (); | 
| 176 | < | exit (EXIT_FAILURE); | 
| 606 | > | fprintf (stderr, "%s: `--output' (`-o') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); | 
| 607 | > | goto failure; | 
| 608 |  | } | 
| 609 | + | if (args_info->output_given && ! override) | 
| 610 | + | continue; | 
| 611 | + | local_args_info.output_given = 1; | 
| 612 |  | args_info->output_given = 1; | 
| 613 | + | if (args_info->output_arg) | 
| 614 | + | free (args_info->output_arg); /* free previous string */ | 
| 615 |  | args_info->output_arg = gengetopt_strdup (optarg); | 
| 616 | + | if (args_info->output_orig) | 
| 617 | + | free (args_info->output_orig); /* free previous string */ | 
| 618 | + | args_info->output_orig = gengetopt_strdup (optarg); | 
| 619 |  | break; | 
| 620 |  |  | 
| 621 |  | case 'n':       /* process every n frame.  */ | 
| 622 | < | if (args_info->step_given) | 
| 622 | > | if (local_args_info.step_given) | 
| 623 |  | { | 
| 624 | < | fprintf (stderr, "%s: `--step' (`-n') option given more than once\n", CMDLINE_PARSER_PACKAGE); | 
| 625 | < | clear_args (); | 
| 187 | < | exit (EXIT_FAILURE); | 
| 624 | > | fprintf (stderr, "%s: `--step' (`-n') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); | 
| 625 | > | goto failure; | 
| 626 |  | } | 
| 627 | + | if (args_info->step_given && ! override) | 
| 628 | + | continue; | 
| 629 | + | local_args_info.step_given = 1; | 
| 630 |  | args_info->step_given = 1; | 
| 631 | < | args_info->step_arg = strtol (optarg,&stop_char,0); | 
| 631 | > | args_info->step_arg = strtol (optarg, &stop_char, 0); | 
| 632 | > | if (!(stop_char && *stop_char == '\0')) { | 
| 633 | > | fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); | 
| 634 | > | goto failure; | 
| 635 | > | } | 
| 636 | > | if (args_info->step_orig) | 
| 637 | > | free (args_info->step_orig); /* free previous string */ | 
| 638 | > | args_info->step_orig = gengetopt_strdup (optarg); | 
| 639 |  | break; | 
| 640 |  |  | 
| 641 |  | case 'r':       /* number of bins for distance.  */ | 
| 642 | < | if (args_info->nrbins_given) | 
| 642 | > | if (local_args_info.nrbins_given) | 
| 643 |  | { | 
| 644 | < | fprintf (stderr, "%s: `--nrbins' (`-r') option given more than once\n", CMDLINE_PARSER_PACKAGE); | 
| 645 | < | clear_args (); | 
| 198 | < | exit (EXIT_FAILURE); | 
| 644 | > | fprintf (stderr, "%s: `--nrbins' (`-r') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); | 
| 645 | > | goto failure; | 
| 646 |  | } | 
| 647 | + | if (args_info->nrbins_given && ! override) | 
| 648 | + | continue; | 
| 649 | + | local_args_info.nrbins_given = 1; | 
| 650 |  | args_info->nrbins_given = 1; | 
| 651 | < | args_info->nrbins_arg = strtol (optarg,&stop_char,0); | 
| 651 | > | args_info->nrbins_arg = strtol (optarg, &stop_char, 0); | 
| 652 | > | if (!(stop_char && *stop_char == '\0')) { | 
| 653 | > | fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); | 
| 654 | > | goto failure; | 
| 655 | > | } | 
| 656 | > | if (args_info->nrbins_orig) | 
| 657 | > | free (args_info->nrbins_orig); /* free previous string */ | 
| 658 | > | args_info->nrbins_orig = gengetopt_strdup (optarg); | 
| 659 |  | break; | 
| 660 |  |  | 
| 661 |  | case 'a':       /* number of bins for cos(angle).  */ | 
| 662 | < | if (args_info->nanglebins_given) | 
| 662 | > | if (local_args_info.nanglebins_given) | 
| 663 |  | { | 
| 664 | < | fprintf (stderr, "%s: `--nanglebins' (`-a') option given more than once\n", CMDLINE_PARSER_PACKAGE); | 
| 665 | < | clear_args (); | 
| 209 | < | exit (EXIT_FAILURE); | 
| 664 | > | fprintf (stderr, "%s: `--nanglebins' (`-a') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); | 
| 665 | > | goto failure; | 
| 666 |  | } | 
| 667 | + | if (args_info->nanglebins_given && ! override) | 
| 668 | + | continue; | 
| 669 | + | local_args_info.nanglebins_given = 1; | 
| 670 |  | args_info->nanglebins_given = 1; | 
| 671 | < | args_info->nanglebins_arg = strtol (optarg,&stop_char,0); | 
| 671 | > | args_info->nanglebins_arg = strtol (optarg, &stop_char, 0); | 
| 672 | > | if (!(stop_char && *stop_char == '\0')) { | 
| 673 | > | fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); | 
| 674 | > | goto failure; | 
| 675 | > | } | 
| 676 | > | if (args_info->nanglebins_orig) | 
| 677 | > | free (args_info->nanglebins_orig); /* free previous string */ | 
| 678 | > | args_info->nanglebins_orig = gengetopt_strdup (optarg); | 
| 679 |  | break; | 
| 680 |  |  | 
| 681 |  | case 'l':       /* maximum length (Defaults to 1/2 smallest length of first frame).  */ | 
| 682 | < | if (args_info->length_given) | 
| 682 | > | if (local_args_info.length_given) | 
| 683 |  | { | 
| 684 | < | fprintf (stderr, "%s: `--length' (`-l') option given more than once\n", CMDLINE_PARSER_PACKAGE); | 
| 685 | < | clear_args (); | 
| 220 | < | exit (EXIT_FAILURE); | 
| 684 | > | fprintf (stderr, "%s: `--length' (`-l') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); | 
| 685 | > | goto failure; | 
| 686 |  | } | 
| 687 | + | if (args_info->length_given && ! override) | 
| 688 | + | continue; | 
| 689 | + | local_args_info.length_given = 1; | 
| 690 |  | args_info->length_given = 1; | 
| 691 | < | args_info->length_arg = strtod (optarg, NULL); | 
| 691 | > | args_info->length_arg = strtod (optarg, &stop_char); | 
| 692 | > | if (!(stop_char && *stop_char == '\0')) { | 
| 693 | > | fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); | 
| 694 | > | goto failure; | 
| 695 | > | } | 
| 696 | > | if (args_info->length_orig) | 
| 697 | > | free (args_info->length_orig); /* free previous string */ | 
| 698 | > | args_info->length_orig = gengetopt_strdup (optarg); | 
| 699 |  | break; | 
| 700 |  |  | 
| 701 | + | case 'z':       /* Where to set the zero for the slab_density calculation.  */ | 
| 702 | + | if (local_args_info.zoffset_given) | 
| 703 | + | { | 
| 704 | + | fprintf (stderr, "%s: `--zoffset' (`-z') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); | 
| 705 | + | goto failure; | 
| 706 | + | } | 
| 707 | + | if (args_info->zoffset_given && ! override) | 
| 708 | + | continue; | 
| 709 | + | local_args_info.zoffset_given = 1; | 
| 710 | + | args_info->zoffset_given = 1; | 
| 711 | + | args_info->zoffset_arg = strtod (optarg, &stop_char); | 
| 712 | + | if (!(stop_char && *stop_char == '\0')) { | 
| 713 | + | fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); | 
| 714 | + | goto failure; | 
| 715 | + | } | 
| 716 | + | if (args_info->zoffset_orig) | 
| 717 | + | free (args_info->zoffset_orig); /* free previous string */ | 
| 718 | + | args_info->zoffset_orig = gengetopt_strdup (optarg); | 
| 719 | + | break; | 
| 720 |  |  | 
| 721 | + |  | 
| 722 |  | case 0: /* Long option with no short option */ | 
| 723 | < | /* select first stuntdouble set.  */ | 
| 723 | > | /* select the first stuntdouble set.  */ | 
| 724 |  | if (strcmp (long_options[option_index].name, "sele1") == 0) | 
| 725 |  | { | 
| 726 | < | if (args_info->sele1_given) | 
| 726 | > | if (local_args_info.sele1_given) | 
| 727 |  | { | 
| 728 | < | fprintf (stderr, "%s: `--sele1' option given more than once\n", CMDLINE_PARSER_PACKAGE); | 
| 729 | < | clear_args (); | 
| 235 | < | exit (EXIT_FAILURE); | 
| 728 | > | fprintf (stderr, "%s: `--sele1' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); | 
| 729 | > | goto failure; | 
| 730 |  | } | 
| 731 | + | if (args_info->sele1_given && ! override) | 
| 732 | + | continue; | 
| 733 | + | local_args_info.sele1_given = 1; | 
| 734 |  | args_info->sele1_given = 1; | 
| 735 | + | if (args_info->sele1_arg) | 
| 736 | + | free (args_info->sele1_arg); /* free previous string */ | 
| 737 |  | args_info->sele1_arg = gengetopt_strdup (optarg); | 
| 738 | < | break; | 
| 738 | > | if (args_info->sele1_orig) | 
| 739 | > | free (args_info->sele1_orig); /* free previous string */ | 
| 740 | > | args_info->sele1_orig = gengetopt_strdup (optarg); | 
| 741 |  | } | 
| 742 | < |  | 
| 242 | < | /* select second stuntdouble set.  */ | 
| 742 | > | /* select the second stuntdouble set.  */ | 
| 743 |  | else if (strcmp (long_options[option_index].name, "sele2") == 0) | 
| 744 |  | { | 
| 745 | < | if (args_info->sele2_given) | 
| 745 | > | if (local_args_info.sele2_given) | 
| 746 |  | { | 
| 747 | < | fprintf (stderr, "%s: `--sele2' option given more than once\n", CMDLINE_PARSER_PACKAGE); | 
| 748 | < | clear_args (); | 
| 249 | < | exit (EXIT_FAILURE); | 
| 747 | > | fprintf (stderr, "%s: `--sele2' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); | 
| 748 | > | goto failure; | 
| 749 |  | } | 
| 750 | + | if (args_info->sele2_given && ! override) | 
| 751 | + | continue; | 
| 752 | + | local_args_info.sele2_given = 1; | 
| 753 |  | args_info->sele2_given = 1; | 
| 754 | + | if (args_info->sele2_arg) | 
| 755 | + | free (args_info->sele2_arg); /* free previous string */ | 
| 756 |  | args_info->sele2_arg = gengetopt_strdup (optarg); | 
| 757 | < | break; | 
| 757 | > | if (args_info->sele2_orig) | 
| 758 | > | free (args_info->sele2_orig); /* free previous string */ | 
| 759 | > | args_info->sele2_orig = gengetopt_strdup (optarg); | 
| 760 |  | } | 
| 761 | < |  | 
| 761 | > | /* select the third stuntdouble set.  */ | 
| 762 | > | else if (strcmp (long_options[option_index].name, "sele3") == 0) | 
| 763 | > | { | 
| 764 | > | if (local_args_info.sele3_given) | 
| 765 | > | { | 
| 766 | > | fprintf (stderr, "%s: `--sele3' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); | 
| 767 | > | goto failure; | 
| 768 | > | } | 
| 769 | > | if (args_info->sele3_given && ! override) | 
| 770 | > | continue; | 
| 771 | > | local_args_info.sele3_given = 1; | 
| 772 | > | args_info->sele3_given = 1; | 
| 773 | > | if (args_info->sele3_arg) | 
| 774 | > | free (args_info->sele3_arg); /* free previous string */ | 
| 775 | > | args_info->sele3_arg = gengetopt_strdup (optarg); | 
| 776 | > | if (args_info->sele3_orig) | 
| 777 | > | free (args_info->sele3_orig); /* free previous string */ | 
| 778 | > | args_info->sele3_orig = gengetopt_strdup (optarg); | 
| 779 | > | } | 
| 780 |  | /* select reference (use and only use with --gxyz).  */ | 
| 781 |  | else if (strcmp (long_options[option_index].name, "refsele") == 0) | 
| 782 |  | { | 
| 783 | < | if (args_info->refsele_given) | 
| 783 | > | if (local_args_info.refsele_given) | 
| 784 |  | { | 
| 785 | < | fprintf (stderr, "%s: `--refsele' option given more than once\n", CMDLINE_PARSER_PACKAGE); | 
| 786 | < | clear_args (); | 
| 263 | < | exit (EXIT_FAILURE); | 
| 785 | > | fprintf (stderr, "%s: `--refsele' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); | 
| 786 | > | goto failure; | 
| 787 |  | } | 
| 788 | + | if (args_info->refsele_given && ! override) | 
| 789 | + | continue; | 
| 790 | + | local_args_info.refsele_given = 1; | 
| 791 |  | args_info->refsele_given = 1; | 
| 792 | + | if (args_info->refsele_arg) | 
| 793 | + | free (args_info->refsele_arg); /* free previous string */ | 
| 794 |  | args_info->refsele_arg = gengetopt_strdup (optarg); | 
| 795 | < | break; | 
| 795 | > | if (args_info->refsele_orig) | 
| 796 | > | free (args_info->refsele_orig); /* free previous string */ | 
| 797 | > | args_info->refsele_orig = gengetopt_strdup (optarg); | 
| 798 |  | } | 
| 799 | < |  | 
| 800 | < | /* g(r).  */ | 
| 271 | < | else if (strcmp (long_options[option_index].name, "gofr") == 0) | 
| 799 | > | /* molecule name.  */ | 
| 800 | > | else if (strcmp (long_options[option_index].name, "molname") == 0) | 
| 801 |  | { | 
| 802 | < | if (args_info->gofr_given) | 
| 802 | > | if (local_args_info.molname_given) | 
| 803 |  | { | 
| 804 | < | fprintf (stderr, "%s: `--gofr' option given more than once\n", CMDLINE_PARSER_PACKAGE); | 
| 805 | < | clear_args (); | 
| 277 | < | exit (EXIT_FAILURE); | 
| 804 | > | fprintf (stderr, "%s: `--molname' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); | 
| 805 | > | goto failure; | 
| 806 |  | } | 
| 807 | < | args_info->gofr_given = 1; staticProps_group_counter += 1; | 
| 808 | < |  | 
| 807 | > | if (args_info->molname_given && ! override) | 
| 808 | > | continue; | 
| 809 | > | local_args_info.molname_given = 1; | 
| 810 | > | args_info->molname_given = 1; | 
| 811 | > | if (args_info->molname_arg) | 
| 812 | > | free (args_info->molname_arg); /* free previous string */ | 
| 813 | > | args_info->molname_arg = gengetopt_strdup (optarg); | 
| 814 | > | if (args_info->molname_orig) | 
| 815 | > | free (args_info->molname_orig); /* free previous string */ | 
| 816 | > | args_info->molname_orig = gengetopt_strdup (optarg); | 
| 817 | > | } | 
| 818 | > | /* begin interanl index.  */ | 
| 819 | > | else if (strcmp (long_options[option_index].name, "begin") == 0) | 
| 820 | > | { | 
| 821 | > | if (local_args_info.begin_given) | 
| 822 | > | { | 
| 823 | > | fprintf (stderr, "%s: `--begin' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); | 
| 824 | > | goto failure; | 
| 825 | > | } | 
| 826 | > | if (args_info->begin_given && ! override) | 
| 827 | > | continue; | 
| 828 | > | local_args_info.begin_given = 1; | 
| 829 | > | args_info->begin_given = 1; | 
| 830 | > | args_info->begin_arg = strtol (optarg, &stop_char, 0); | 
| 831 | > | if (!(stop_char && *stop_char == '\0')) { | 
| 832 | > | fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); | 
| 833 | > | goto failure; | 
| 834 | > | } | 
| 835 | > | if (args_info->begin_orig) | 
| 836 | > | free (args_info->begin_orig); /* free previous string */ | 
| 837 | > | args_info->begin_orig = gengetopt_strdup (optarg); | 
| 838 | > | } | 
| 839 | > | /* end internal index.  */ | 
| 840 | > | else if (strcmp (long_options[option_index].name, "end") == 0) | 
| 841 | > | { | 
| 842 | > | if (local_args_info.end_given) | 
| 843 | > | { | 
| 844 | > | fprintf (stderr, "%s: `--end' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); | 
| 845 | > | goto failure; | 
| 846 | > | } | 
| 847 | > | if (args_info->end_given && ! override) | 
| 848 | > | continue; | 
| 849 | > | local_args_info.end_given = 1; | 
| 850 | > | args_info->end_given = 1; | 
| 851 | > | args_info->end_arg = strtol (optarg, &stop_char, 0); | 
| 852 | > | if (!(stop_char && *stop_char == '\0')) { | 
| 853 | > | fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); | 
| 854 | > | goto failure; | 
| 855 | > | } | 
| 856 | > | if (args_info->end_orig) | 
| 857 | > | free (args_info->end_orig); /* free previous string */ | 
| 858 | > | args_info->end_orig = gengetopt_strdup (optarg); | 
| 859 | > | } | 
| 860 | > | /* g(r).  */ | 
| 861 | > | else if (strcmp (long_options[option_index].name, "gofr") == 0) | 
| 862 | > | { | 
| 863 | > | if (local_args_info.gofr_given) | 
| 864 | > | { | 
| 865 | > | fprintf (stderr, "%s: `--gofr' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); | 
| 866 | > | goto failure; | 
| 867 | > | } | 
| 868 | > | if (args_info->gofr_given && ! override) | 
| 869 | > | continue; | 
| 870 | > | local_args_info.gofr_given = 1; | 
| 871 | > | args_info->gofr_given = 1; | 
| 872 | > | if (args_info->staticProps_group_counter && override) | 
| 873 | > | reset_group_staticProps (args_info); | 
| 874 | > | args_info->staticProps_group_counter += 1; | 
| 875 |  | break; | 
| 876 |  | } | 
| 283 | – |  | 
| 877 |  | /* g(r, cos(theta)).  */ | 
| 878 |  | else if (strcmp (long_options[option_index].name, "r_theta") == 0) | 
| 879 |  | { | 
| 880 | < | if (args_info->r_theta_given) | 
| 880 | > | if (local_args_info.r_theta_given) | 
| 881 |  | { | 
| 882 | < | fprintf (stderr, "%s: `--r_theta' option given more than once\n", CMDLINE_PARSER_PACKAGE); | 
| 883 | < | clear_args (); | 
| 291 | < | exit (EXIT_FAILURE); | 
| 882 | > | fprintf (stderr, "%s: `--r_theta' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); | 
| 883 | > | goto failure; | 
| 884 |  | } | 
| 885 | < | args_info->r_theta_given = 1; staticProps_group_counter += 1; | 
| 886 | < |  | 
| 885 | > | if (args_info->r_theta_given && ! override) | 
| 886 | > | continue; | 
| 887 | > | local_args_info.r_theta_given = 1; | 
| 888 | > | args_info->r_theta_given = 1; | 
| 889 | > | if (args_info->staticProps_group_counter && override) | 
| 890 | > | reset_group_staticProps (args_info); | 
| 891 | > | args_info->staticProps_group_counter += 1; | 
| 892 |  | break; | 
| 893 |  | } | 
| 297 | – |  | 
| 894 |  | /* g(r, cos(omega)).  */ | 
| 895 |  | else if (strcmp (long_options[option_index].name, "r_omega") == 0) | 
| 896 |  | { | 
| 897 | < | if (args_info->r_omega_given) | 
| 897 | > | if (local_args_info.r_omega_given) | 
| 898 |  | { | 
| 899 | < | fprintf (stderr, "%s: `--r_omega' option given more than once\n", CMDLINE_PARSER_PACKAGE); | 
| 900 | < | clear_args (); | 
| 305 | < | exit (EXIT_FAILURE); | 
| 899 | > | fprintf (stderr, "%s: `--r_omega' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); | 
| 900 | > | goto failure; | 
| 901 |  | } | 
| 902 | < | args_info->r_omega_given = 1; staticProps_group_counter += 1; | 
| 903 | < |  | 
| 902 | > | if (args_info->r_omega_given && ! override) | 
| 903 | > | continue; | 
| 904 | > | local_args_info.r_omega_given = 1; | 
| 905 | > | args_info->r_omega_given = 1; | 
| 906 | > | if (args_info->staticProps_group_counter && override) | 
| 907 | > | reset_group_staticProps (args_info); | 
| 908 | > | args_info->staticProps_group_counter += 1; | 
| 909 |  | break; | 
| 910 |  | } | 
| 311 | – |  | 
| 911 |  | /* g(cos(theta), cos(omega)).  */ | 
| 912 |  | else if (strcmp (long_options[option_index].name, "theta_omega") == 0) | 
| 913 |  | { | 
| 914 | < | if (args_info->theta_omega_given) | 
| 914 | > | if (local_args_info.theta_omega_given) | 
| 915 |  | { | 
| 916 | < | fprintf (stderr, "%s: `--theta_omega' option given more than once\n", CMDLINE_PARSER_PACKAGE); | 
| 917 | < | clear_args (); | 
| 319 | < | exit (EXIT_FAILURE); | 
| 916 | > | fprintf (stderr, "%s: `--theta_omega' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); | 
| 917 | > | goto failure; | 
| 918 |  | } | 
| 919 | < | args_info->theta_omega_given = 1; staticProps_group_counter += 1; | 
| 920 | < |  | 
| 919 | > | if (args_info->theta_omega_given && ! override) | 
| 920 | > | continue; | 
| 921 | > | local_args_info.theta_omega_given = 1; | 
| 922 | > | args_info->theta_omega_given = 1; | 
| 923 | > | if (args_info->staticProps_group_counter && override) | 
| 924 | > | reset_group_staticProps (args_info); | 
| 925 | > | args_info->staticProps_group_counter += 1; | 
| 926 |  | break; | 
| 927 |  | } | 
| 325 | – |  | 
| 928 |  | /* g(x, y, z).  */ | 
| 929 |  | else if (strcmp (long_options[option_index].name, "gxyz") == 0) | 
| 930 |  | { | 
| 931 | < | if (args_info->gxyz_given) | 
| 931 | > | if (local_args_info.gxyz_given) | 
| 932 |  | { | 
| 933 | < | fprintf (stderr, "%s: `--gxyz' option given more than once\n", CMDLINE_PARSER_PACKAGE); | 
| 934 | < | clear_args (); | 
| 333 | < | exit (EXIT_FAILURE); | 
| 933 | > | fprintf (stderr, "%s: `--gxyz' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); | 
| 934 | > | goto failure; | 
| 935 |  | } | 
| 936 | < | args_info->gxyz_given = 1; staticProps_group_counter += 1; | 
| 937 | < |  | 
| 936 | > | if (args_info->gxyz_given && ! override) | 
| 937 | > | continue; | 
| 938 | > | local_args_info.gxyz_given = 1; | 
| 939 | > | args_info->gxyz_given = 1; | 
| 940 | > | if (args_info->staticProps_group_counter && override) | 
| 941 | > | reset_group_staticProps (args_info); | 
| 942 | > | args_info->staticProps_group_counter += 1; | 
| 943 |  | break; | 
| 944 |  | } | 
| 945 | < |  | 
| 340 | < | /* p2 order parameter.  */ | 
| 945 | > | /* p2 order parameter (--sele1 and --sele2 must be specified).  */ | 
| 946 |  | else if (strcmp (long_options[option_index].name, "p2") == 0) | 
| 947 |  | { | 
| 948 | < | if (args_info->p2_given) | 
| 948 | > | if (local_args_info.p2_given) | 
| 949 |  | { | 
| 950 | < | fprintf (stderr, "%s: `--p2' option given more than once\n", CMDLINE_PARSER_PACKAGE); | 
| 951 | < | clear_args (); | 
| 347 | < | exit (EXIT_FAILURE); | 
| 950 | > | fprintf (stderr, "%s: `--p2' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); | 
| 951 | > | goto failure; | 
| 952 |  | } | 
| 953 | < | args_info->p2_given = 1; staticProps_group_counter += 1; | 
| 954 | < |  | 
| 953 | > | if (args_info->p2_given && ! override) | 
| 954 | > | continue; | 
| 955 | > | local_args_info.p2_given = 1; | 
| 956 | > | args_info->p2_given = 1; | 
| 957 | > | if (args_info->staticProps_group_counter && override) | 
| 958 | > | reset_group_staticProps (args_info); | 
| 959 | > | args_info->staticProps_group_counter += 1; | 
| 960 |  | break; | 
| 961 |  | } | 
| 962 | + | /* scd order parameter(either --sele1, --sele2, --sele3 are specified or --molname, --begin, --end are specified).  */ | 
| 963 | + | else if (strcmp (long_options[option_index].name, "scd") == 0) | 
| 964 | + | { | 
| 965 | + | if (local_args_info.scd_given) | 
| 966 | + | { | 
| 967 | + | fprintf (stderr, "%s: `--scd' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); | 
| 968 | + | goto failure; | 
| 969 | + | } | 
| 970 | + | if (args_info->scd_given && ! override) | 
| 971 | + | continue; | 
| 972 | + | local_args_info.scd_given = 1; | 
| 973 | + | args_info->scd_given = 1; | 
| 974 | + | if (args_info->staticProps_group_counter && override) | 
| 975 | + | reset_group_staticProps (args_info); | 
| 976 | + | args_info->staticProps_group_counter += 1; | 
| 977 | + | break; | 
| 978 | + | } | 
| 979 | + | /* density plot (--sele1 must be specified).  */ | 
| 980 | + | else if (strcmp (long_options[option_index].name, "density") == 0) | 
| 981 | + | { | 
| 982 | + | if (local_args_info.density_given) | 
| 983 | + | { | 
| 984 | + | fprintf (stderr, "%s: `--density' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); | 
| 985 | + | goto failure; | 
| 986 | + | } | 
| 987 | + | if (args_info->density_given && ! override) | 
| 988 | + | continue; | 
| 989 | + | local_args_info.density_given = 1; | 
| 990 | + | args_info->density_given = 1; | 
| 991 | + | if (args_info->staticProps_group_counter && override) | 
| 992 | + | reset_group_staticProps (args_info); | 
| 993 | + | args_info->staticProps_group_counter += 1; | 
| 994 | + | break; | 
| 995 | + | } | 
| 996 | + | /* slab density (--sele1 must be specified).  */ | 
| 997 | + | else if (strcmp (long_options[option_index].name, "slab_density") == 0) | 
| 998 | + | { | 
| 999 | + | if (local_args_info.slab_density_given) | 
| 1000 | + | { | 
| 1001 | + | fprintf (stderr, "%s: `--slab_density' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); | 
| 1002 | + | goto failure; | 
| 1003 | + | } | 
| 1004 | + | if (args_info->slab_density_given && ! override) | 
| 1005 | + | continue; | 
| 1006 | + | local_args_info.slab_density_given = 1; | 
| 1007 | + | args_info->slab_density_given = 1; | 
| 1008 | + | if (args_info->staticProps_group_counter && override) | 
| 1009 | + | reset_group_staticProps (args_info); | 
| 1010 | + | args_info->staticProps_group_counter += 1; | 
| 1011 | + | break; | 
| 1012 | + | } | 
| 1013 |  |  | 
| 1014 | < |  | 
| 1014 | > | break; | 
| 1015 |  | case '?':       /* Invalid option.  */ | 
| 1016 |  | /* `getopt_long' already printed an error message.  */ | 
| 1017 | < | exit (EXIT_FAILURE); | 
| 1017 | > | goto failure; | 
| 1018 |  |  | 
| 1019 |  | default:        /* bug: option not considered.  */ | 
| 1020 | < | fprintf (stderr, "%s: option unknown: %c\n", CMDLINE_PARSER_PACKAGE, c); | 
| 1020 | > | fprintf (stderr, "%s: option unknown: %c%s\n", CMDLINE_PARSER_PACKAGE, c, (additional_error ? additional_error : "")); | 
| 1021 |  | abort (); | 
| 1022 |  | } /* switch */ | 
| 1023 |  | } /* while */ | 
| 1024 |  |  | 
| 1025 | < | if ( staticProps_group_counter != 1) | 
| 1025 | > | if (args_info->staticProps_group_counter > 1) | 
| 1026 |  | { | 
| 1027 | < | fprintf (stderr, "%s: %d options of group staticProps were given. One is required\n", CMDLINE_PARSER_PACKAGE, staticProps_group_counter); | 
| 1028 | < | missing_required_options = 1; | 
| 1027 | > | fprintf (stderr, "%s: %d options of group staticProps were given. One is required.%s\n", argv[0], args_info->staticProps_group_counter, (additional_error ? additional_error : "")); | 
| 1028 | > | error = 1; | 
| 1029 |  | } | 
| 1030 |  |  | 
| 1031 |  |  | 
| 1032 | < | if (! args_info->input_given) | 
| 1032 | > |  | 
| 1033 | > | if (check_required) | 
| 1034 |  | { | 
| 1035 | < | fprintf (stderr, "%s: '--input' ('-i') option required\n", CMDLINE_PARSER_PACKAGE); | 
| 375 | < | missing_required_options = 1; | 
| 1035 | > | error += cmdline_parser_required2 (args_info, argv[0], additional_error); | 
| 1036 |  | } | 
| 377 | – | if ( missing_required_options ) | 
| 378 | – | exit (EXIT_FAILURE); | 
| 1037 |  |  | 
| 1038 | + | cmdline_parser_release (&local_args_info); | 
| 1039 | + |  | 
| 1040 | + | if ( error ) | 
| 1041 | + | return (EXIT_FAILURE); | 
| 1042 | + |  | 
| 1043 |  | return 0; | 
| 1044 | + |  | 
| 1045 | + | failure: | 
| 1046 | + |  | 
| 1047 | + | cmdline_parser_release (&local_args_info); | 
| 1048 | + | return (EXIT_FAILURE); | 
| 1049 |  | } |