--- trunk/src/applications/dump2Xyz/Dump2XYZCmd.c 2005/04/15 22:04:00 507 +++ trunk/src/applications/dump2Xyz/Dump2XYZCmd.c 2006/05/10 01:44:48 954 @@ -1,7 +1,7 @@ /* File autogenerated by gengetopt version 2.11 generated with the following command: - /home/maul/gezelter/tim/bin/gengetopt -F Dump2XYZCmd + /home/maul/gezelter/tim/program/gengetopt-2.11/src/gengetopt -F Dump2XYZCmd The developers of gengetopt consider the fixed text that goes in all gengetopt output files to be in the public domain: @@ -33,7 +33,7 @@ cmdline_parser_print_help (void) { cmdline_parser_print_version (); printf("\n" - "Usage: %s [OPTIONS]...\n", CMDLINE_PARSER_PACKAGE); + "Usage: %s [OPTIONS]...\n", CMDLINE_PARSER_PACKAGE); printf("\n"); printf(" -h, --help Print help and exit\n"); printf(" -V, --version Print version and exit\n"); @@ -51,6 +51,8 @@ cmdline_parser_print_help (void) printf(" --repeatX=INT The number of images to repeat in the x \n direction (default=`0')\n"); printf(" --repeatY=INT The number of images to repeat in the y \n direction (default=`0')\n"); printf(" --repeatZ=INT The number of images to repeat in the z \n direction (default=`0')\n"); + printf(" --gb=atomtype Replace the Gay-Berne atom with four \n linear atoms\n"); + printf(" -b, --basetype Convert to base atom type (default=off)\n"); } @@ -90,22 +92,26 @@ cmdline_parser (int argc, char * const *argv, struct g args_info->repeatX_given = 0 ; args_info->repeatY_given = 0 ; args_info->repeatZ_given = 0 ; -#define clear_args() { \ - args_info->input_arg = NULL; \ - args_info->output_arg = NULL; \ - args_info->frame_arg = 1 ; \ - args_info->water_flag = 0; \ - args_info->periodicBox_flag = 0; \ - args_info->zconstraint_flag = 0; \ - args_info->rigidbody_flag = 0; \ - args_info->watertype_flag = 1; \ - args_info->selection_arg = NULL; \ - args_info->originsele_arg = NULL; \ - args_info->refsele_arg = NULL; \ - args_info->repeatX_arg = 0 ; \ - args_info->repeatY_arg = 0 ; \ - args_info->repeatZ_arg = 0 ; \ - } + args_info->gb_given = 0 ; + args_info->basetype_given = 0 ; +#define clear_args() { \ + args_info->input_arg = NULL; \ + args_info->output_arg = NULL; \ + args_info->frame_arg = 1 ;\ + args_info->water_flag = 0;\ + args_info->periodicBox_flag = 0;\ + args_info->zconstraint_flag = 0;\ + args_info->rigidbody_flag = 0;\ + args_info->watertype_flag = 1;\ + args_info->selection_arg = NULL; \ + args_info->originsele_arg = NULL; \ + args_info->refsele_arg = NULL; \ + args_info->repeatX_arg = 0 ;\ + args_info->repeatY_arg = 0 ;\ + args_info->repeatZ_arg = 0 ;\ + args_info->gb_arg = NULL; \ + args_info->basetype_flag = 0;\ +} clear_args(); @@ -136,11 +142,13 @@ cmdline_parser (int argc, char * const *argv, struct g { "repeatX", 1, NULL, 0 }, { "repeatY", 1, NULL, 0 }, { "repeatZ", 1, NULL, 0 }, + { "gb", 1, NULL, 0 }, + { "basetype", 0, NULL, 'b' }, { NULL, 0, NULL, 0 } }; stop_char = 0; - c = getopt_long (argc, argv, "hVi:o:n:wmzrts:", long_options, &option_index); + c = getopt_long (argc, argv, "hVi:o:n:wmzrts:b", long_options, &option_index); if (c == -1) break; /* Exit from `while (1)' loop. */ @@ -255,78 +263,103 @@ cmdline_parser (int argc, char * const *argv, struct g args_info->selection_arg = gengetopt_strdup (optarg); break; + case 'b': /* Convert to base atom type. */ + if (args_info->basetype_given) + { + fprintf (stderr, "%s: `--basetype' (`-b') option given more than once\n", CMDLINE_PARSER_PACKAGE); + clear_args (); + exit (EXIT_FAILURE); + } + args_info->basetype_given = 1; + args_info->basetype_flag = !(args_info->basetype_flag); + break; + case 0: /* Long option with no short option */ /* select origin. */ if (strcmp (long_options[option_index].name, "originsele") == 0) - { - if (args_info->originsele_given) - { - fprintf (stderr, "%s: `--originsele' option given more than once\n", CMDLINE_PARSER_PACKAGE); - clear_args (); - exit (EXIT_FAILURE); - } - args_info->originsele_given = 1; - args_info->originsele_arg = gengetopt_strdup (optarg); - break; - } + { + if (args_info->originsele_given) + { + fprintf (stderr, "%s: `--originsele' option given more than once\n", CMDLINE_PARSER_PACKAGE); + clear_args (); + exit (EXIT_FAILURE); + } + args_info->originsele_given = 1; + args_info->originsele_arg = gengetopt_strdup (optarg); + break; + } /* select reference. */ else if (strcmp (long_options[option_index].name, "refsele") == 0) - { - if (args_info->refsele_given) - { - fprintf (stderr, "%s: `--refsele' option given more than once\n", CMDLINE_PARSER_PACKAGE); - clear_args (); - exit (EXIT_FAILURE); - } - args_info->refsele_given = 1; - args_info->refsele_arg = gengetopt_strdup (optarg); - break; - } + { + if (args_info->refsele_given) + { + fprintf (stderr, "%s: `--refsele' option given more than once\n", CMDLINE_PARSER_PACKAGE); + clear_args (); + exit (EXIT_FAILURE); + } + args_info->refsele_given = 1; + args_info->refsele_arg = gengetopt_strdup (optarg); + break; + } /* The number of images to repeat in the x direction. */ else if (strcmp (long_options[option_index].name, "repeatX") == 0) - { - if (args_info->repeatX_given) - { - fprintf (stderr, "%s: `--repeatX' option given more than once\n", CMDLINE_PARSER_PACKAGE); - clear_args (); - exit (EXIT_FAILURE); - } - args_info->repeatX_given = 1; - args_info->repeatX_arg = strtol (optarg,&stop_char,0); - break; - } + { + if (args_info->repeatX_given) + { + fprintf (stderr, "%s: `--repeatX' option given more than once\n", CMDLINE_PARSER_PACKAGE); + clear_args (); + exit (EXIT_FAILURE); + } + args_info->repeatX_given = 1; + args_info->repeatX_arg = strtol (optarg,&stop_char,0); + break; + } /* The number of images to repeat in the y direction. */ else if (strcmp (long_options[option_index].name, "repeatY") == 0) - { - if (args_info->repeatY_given) - { - fprintf (stderr, "%s: `--repeatY' option given more than once\n", CMDLINE_PARSER_PACKAGE); - clear_args (); - exit (EXIT_FAILURE); - } - args_info->repeatY_given = 1; - args_info->repeatY_arg = strtol (optarg,&stop_char,0); - break; - } + { + if (args_info->repeatY_given) + { + fprintf (stderr, "%s: `--repeatY' option given more than once\n", CMDLINE_PARSER_PACKAGE); + clear_args (); + exit (EXIT_FAILURE); + } + args_info->repeatY_given = 1; + args_info->repeatY_arg = strtol (optarg,&stop_char,0); + break; + } /* The number of images to repeat in the z direction. */ else if (strcmp (long_options[option_index].name, "repeatZ") == 0) - { - if (args_info->repeatZ_given) - { - fprintf (stderr, "%s: `--repeatZ' option given more than once\n", CMDLINE_PARSER_PACKAGE); - clear_args (); - exit (EXIT_FAILURE); - } - args_info->repeatZ_given = 1; - args_info->repeatZ_arg = strtol (optarg,&stop_char,0); - break; - } + { + if (args_info->repeatZ_given) + { + fprintf (stderr, "%s: `--repeatZ' option given more than once\n", CMDLINE_PARSER_PACKAGE); + clear_args (); + exit (EXIT_FAILURE); + } + args_info->repeatZ_given = 1; + args_info->repeatZ_arg = strtol (optarg,&stop_char,0); + break; + } + /* Replace the Gay-Berne atom with four linear atoms. */ + else if (strcmp (long_options[option_index].name, "gb") == 0) + { + if (args_info->gb_given) + { + fprintf (stderr, "%s: `--gb' option given more than once\n", CMDLINE_PARSER_PACKAGE); + clear_args (); + exit (EXIT_FAILURE); + } + args_info->gb_given = 1; + args_info->gb_arg = gengetopt_strdup (optarg); + break; + } + case '?': /* Invalid option. */ /* `getopt_long' already printed an error message. */