| 1 |  | /* | 
| 2 |  | File autogenerated by gengetopt version 2.15 | 
| 3 |  | generated with the following command: | 
| 4 | < | gengetopt -i DynamicProps.ggo --file-name=DynamicPropsCmd | 
| 4 | > | gengetopt -u -i DynamicProps.ggo -F DynamicPropsCmd | 
| 5 |  |  | 
| 6 |  | The developers of gengetopt consider the fixed text that goes in all | 
| 7 |  | gengetopt output files to be in the public domain: | 
| 50 |  | args_info->dcorr_given = 0 ; | 
| 51 |  | args_info->lcorr_given = 0 ; | 
| 52 |  | args_info->r_rcorr_given = 0 ; | 
| 53 | + | args_info->thetacorr_given = 0 ; | 
| 54 |  | args_info->dynamicProps_group_counter = 0 ; | 
| 55 |  | } | 
| 56 |  |  | 
| 79 |  | cmdline_parser_print_help (void) | 
| 80 |  | { | 
| 81 |  | cmdline_parser_print_version (); | 
| 82 | < | printf("\nUsage: DynamicProps [OPTIONS]...\n\n"); | 
| 82 | > | printf("\nUsage: DynamicProps [OPTIONS]... [FILES]...\n\n"); | 
| 83 |  | printf("%s\n","  -h, --help                    Print help and exit"); | 
| 84 |  | printf("%s\n","  -V, --version                 Print version and exit"); | 
| 85 |  | printf("%s\n","  -i, --input=filename          input dump file"); | 
| 93 |  | printf("%s\n","  -d, --dcorr                   dipole correlation function"); | 
| 94 |  | printf("%s\n","  -l, --lcorr                   Lengendre correlation function"); | 
| 95 |  | printf("%s\n","      --r_rcorr                 Radial rmsd"); | 
| 96 | + | printf("%s\n","      --thetacorr               Angular rmsd"); | 
| 97 |  |  | 
| 98 |  | } | 
| 99 |  |  | 
| 102 |  | { | 
| 103 |  | clear_given (args_info); | 
| 104 |  | clear_args (args_info); | 
| 105 | + |  | 
| 106 | + | args_info->inputs = NULL; | 
| 107 | + | args_info->inputs_num = 0; | 
| 108 |  | } | 
| 109 |  |  | 
| 110 |  | static void | 
| 111 |  | cmdline_parser_release (struct gengetopt_args_info *args_info) | 
| 112 |  | { | 
| 113 |  |  | 
| 114 | + | unsigned int i; | 
| 115 |  | if (args_info->input_arg) | 
| 116 |  | { | 
| 117 |  | free (args_info->input_arg); /* free previous argument */ | 
| 157 |  | free (args_info->order_orig); /* free previous argument */ | 
| 158 |  | args_info->order_orig = 0; | 
| 159 |  | } | 
| 160 | + |  | 
| 161 | + | for (i = 0; i < args_info->inputs_num; ++i) | 
| 162 | + | free (args_info->inputs [i]); | 
| 163 |  |  | 
| 164 | + | if (args_info->inputs_num) | 
| 165 | + | free (args_info->inputs); | 
| 166 | + |  | 
| 167 |  | clear_given (args_info); | 
| 168 |  | } | 
| 169 |  |  | 
| 237 |  | if (args_info->r_rcorr_given) { | 
| 238 |  | fprintf(outfile, "%s\n", "r_rcorr"); | 
| 239 |  | } | 
| 240 | + | if (args_info->thetacorr_given) { | 
| 241 | + | fprintf(outfile, "%s\n", "thetacorr"); | 
| 242 | + | } | 
| 243 |  |  | 
| 244 |  | fclose (outfile); | 
| 245 |  |  | 
| 284 |  | args_info->dcorr_given = 0 ; | 
| 285 |  | args_info->lcorr_given = 0 ; | 
| 286 |  | args_info->r_rcorr_given = 0 ; | 
| 287 | + | args_info->thetacorr_given = 0 ; | 
| 288 |  |  | 
| 289 |  | args_info->dynamicProps_group_counter = 0; | 
| 290 |  | } | 
| 384 |  | { "dcorr",      0, NULL, 'd' }, | 
| 385 |  | { "lcorr",      0, NULL, 'l' }, | 
| 386 |  | { "r_rcorr",    0, NULL, 0 }, | 
| 387 | + | { "thetacorr",  0, NULL, 0 }, | 
| 388 |  | { NULL, 0, NULL, 0 } | 
| 389 |  | }; | 
| 390 |  |  | 
| 579 |  | args_info->dynamicProps_group_counter += 1; | 
| 580 |  | break; | 
| 581 |  | } | 
| 582 | + | /* Angular rmsd.  */ | 
| 583 | + | else if (strcmp (long_options[option_index].name, "thetacorr") == 0) | 
| 584 | + | { | 
| 585 | + | if (local_args_info.thetacorr_given) | 
| 586 | + | { | 
| 587 | + | fprintf (stderr, "%s: `--thetacorr' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); | 
| 588 | + | goto failure; | 
| 589 | + | } | 
| 590 | + | if (args_info->thetacorr_given && ! override) | 
| 591 | + | continue; | 
| 592 | + | local_args_info.thetacorr_given = 1; | 
| 593 | + | args_info->thetacorr_given = 1; | 
| 594 | + | if (args_info->dynamicProps_group_counter && override) | 
| 595 | + | reset_group_dynamicProps (args_info); | 
| 596 | + | args_info->dynamicProps_group_counter += 1; | 
| 597 | + | break; | 
| 598 | + | } | 
| 599 |  |  | 
| 600 |  | break; | 
| 601 |  | case '?':       /* Invalid option.  */ | 
| 626 |  | if ( error ) | 
| 627 |  | return (EXIT_FAILURE); | 
| 628 |  |  | 
| 629 | + | if (optind < argc) | 
| 630 | + | { | 
| 631 | + | int i = 0 ; | 
| 632 | + |  | 
| 633 | + | args_info->inputs_num = argc - optind ; | 
| 634 | + | args_info->inputs = | 
| 635 | + | (char **)(malloc ((args_info->inputs_num)*sizeof(char *))) ; | 
| 636 | + | while (optind < argc) | 
| 637 | + | args_info->inputs[ i++ ] = gengetopt_strdup (argv[optind++]) ; | 
| 638 | + | } | 
| 639 | + |  | 
| 640 |  | return 0; | 
| 641 |  |  | 
| 642 |  | failure: |