--- trunk/src/applications/dynamicProps/DynamicPropsCmd.cpp 2013/07/29 17:55:17 1915 +++ trunk/src/applications/dynamicProps/DynamicPropsCmd.cpp 2013/08/26 14:15:09 1934 @@ -48,6 +48,7 @@ const char *gengetopt_args_info_help[] = { " -d, --dcorr dipole correlation function", " -l, --lcorr Lengendre correlation function", " --lcorrZ Lengendre correlation function binned by Z", + " --cohZ Lengendre correlation function for OH bond \n vectors binned by Z", " -M, --sdcorr System dipole correlation function", " --r_rcorr Radial rmsd", " --thetacorr Angular rmsd", @@ -96,6 +97,7 @@ void clear_given (struct gengetopt_args_info *args_inf args_info->dcorr_given = 0 ; args_info->lcorr_given = 0 ; args_info->lcorrZ_given = 0 ; + args_info->cohZ_given = 0 ; args_info->sdcorr_given = 0 ; args_info->r_rcorr_given = 0 ; args_info->thetacorr_given = 0 ; @@ -146,13 +148,14 @@ void init_args_info(struct gengetopt_args_info *args_i args_info->dcorr_help = gengetopt_args_info_help[13] ; args_info->lcorr_help = gengetopt_args_info_help[14] ; args_info->lcorrZ_help = gengetopt_args_info_help[15] ; - args_info->sdcorr_help = gengetopt_args_info_help[16] ; - args_info->r_rcorr_help = gengetopt_args_info_help[17] ; - args_info->thetacorr_help = gengetopt_args_info_help[18] ; - args_info->drcorr_help = gengetopt_args_info_help[19] ; - args_info->helfandEcorr_help = gengetopt_args_info_help[20] ; - args_info->momentum_help = gengetopt_args_info_help[21] ; - args_info->stresscorr_help = gengetopt_args_info_help[22] ; + args_info->cohZ_help = gengetopt_args_info_help[16] ; + args_info->sdcorr_help = gengetopt_args_info_help[17] ; + args_info->r_rcorr_help = gengetopt_args_info_help[18] ; + args_info->thetacorr_help = gengetopt_args_info_help[19] ; + args_info->drcorr_help = gengetopt_args_info_help[20] ; + args_info->helfandEcorr_help = gengetopt_args_info_help[21] ; + args_info->momentum_help = gengetopt_args_info_help[22] ; + args_info->stresscorr_help = gengetopt_args_info_help[23] ; } @@ -313,6 +316,8 @@ cmdline_parser_dump(FILE *outfile, struct gengetopt_ar write_into_file(outfile, "lcorr", 0, 0 ); if (args_info->lcorrZ_given) write_into_file(outfile, "lcorrZ", 0, 0 ); + if (args_info->cohZ_given) + write_into_file(outfile, "cohZ", 0, 0 ); if (args_info->sdcorr_given) write_into_file(outfile, "sdcorr", 0, 0 ); if (args_info->r_rcorr_given) @@ -386,6 +391,7 @@ reset_group_dynamicProps(struct gengetopt_args_info *a args_info->dcorr_given = 0 ; args_info->lcorr_given = 0 ; args_info->lcorrZ_given = 0 ; + args_info->cohZ_given = 0 ; args_info->sdcorr_given = 0 ; args_info->r_rcorr_given = 0 ; args_info->thetacorr_given = 0 ; @@ -649,6 +655,7 @@ cmdline_parser_internal ( { "dcorr", 0, NULL, 'd' }, { "lcorr", 0, NULL, 'l' }, { "lcorrZ", 0, NULL, 0 }, + { "cohZ", 0, NULL, 0 }, { "sdcorr", 0, NULL, 'M' }, { "r_rcorr", 0, NULL, 0 }, { "thetacorr", 0, NULL, 0 }, @@ -889,6 +896,23 @@ cmdline_parser_internal ( goto failure; } + /* Lengendre correlation function for OH bond vectors binned by Z. */ + else if (strcmp (long_options[option_index].name, "cohZ") == 0) + { + + if (args_info->dynamicProps_group_counter && override) + reset_group_dynamicProps (args_info); + args_info->dynamicProps_group_counter += 1; + + if (update_arg( 0 , + 0 , &(args_info->cohZ_given), + &(local_args_info.cohZ_given), optarg, 0, 0, ARG_NO, + check_ambiguity, override, 0, 0, + "cohZ", '-', + additional_error)) + goto failure; + + } /* Radial rmsd. */ else if (strcmp (long_options[option_index].name, "r_rcorr") == 0) {