--- trunk/src/applications/dynamicProps/DynamicPropsCmd.c 2006/01/30 22:25:27 876 +++ trunk/src/applications/dynamicProps/DynamicPropsCmd.c 2006/03/24 16:49:09 916 @@ -44,7 +44,8 @@ cmdline_parser_print_help (void) printf(" --order=INT Lengendre Polynomial Order\n"); printf("\n"); printf(" Group: dynamicProps an option of this group is required\n"); - printf(" -r, --rcorr rmsd\n"); + printf(" -m, --rmsd rmsd\n"); + printf(" -r, --rcorr position correlation function\n"); printf(" -v, --vcorr velocity correlation function\n"); printf(" -d, --dcorr dipole correlation function\n"); printf(" -l, --lcorr Lengendre correlation function\n"); @@ -80,6 +81,7 @@ cmdline_parser (int argc, char * const *argv, struct g args_info->sele1_given = 0 ; args_info->sele2_given = 0 ; args_info->order_given = 0 ; + args_info->rmsd_given = 0 ; args_info->rcorr_given = 0 ; args_info->vcorr_given = 0 ; args_info->dcorr_given = 0 ; @@ -111,6 +113,7 @@ cmdline_parser (int argc, char * const *argv, struct g { "sele1", 1, NULL, 0 }, { "sele2", 1, NULL, 0 }, { "order", 1, NULL, 0 }, + { "rmsd", 0, NULL, 'm' }, { "rcorr", 0, NULL, 'r' }, { "vcorr", 0, NULL, 'v' }, { "dcorr", 0, NULL, 'd' }, @@ -119,7 +122,7 @@ cmdline_parser (int argc, char * const *argv, struct g }; stop_char = 0; - c = getopt_long (argc, argv, "hVi:o:rvdl", long_options, &option_index); + c = getopt_long (argc, argv, "hVi:o:mrvdl", long_options, &option_index); if (c == -1) break; /* Exit from `while (1)' loop. */ @@ -157,7 +160,18 @@ cmdline_parser (int argc, char * const *argv, struct g args_info->output_arg = gengetopt_strdup (optarg); break; - case 'r': /* rmsd. */ + case 'm': /* rmsd. */ + if (args_info->rmsd_given) + { + fprintf (stderr, "%s: `--rmsd' (`-m') option given more than once\n", CMDLINE_PARSER_PACKAGE); + clear_args (); + exit (EXIT_FAILURE); + } + args_info->rmsd_given = 1; + dynamicProps_group_counter += 1; + break; + + case 'r': /* position correlation function. */ if (args_info->rcorr_given) { fprintf (stderr, "%s: `--rcorr' (`-r') option given more than once\n", CMDLINE_PARSER_PACKAGE);