--- trunk/src/applications/staticProps/StaticPropsCmd.c 2010/06/23 19:25:02 1454 +++ branches/development/src/applications/staticProps/StaticPropsCmd.cpp 2011/10/03 20:32:45 1655 @@ -1,5 +1,5 @@ /* - File autogenerated by gengetopt version 2.22 + File autogenerated by gengetopt version 2.22.4 generated with the following command: gengetopt -F StaticPropsCmd -u @@ -17,8 +17,12 @@ #include #include -#include "getopt.h" +#ifndef FIX_UNUSED +#define FIX_UNUSED(X) (void) (X) /* avoid warnings for unused params */ +#endif +#include + #include "StaticPropsCmd.h" const char *gengetopt_args_info_purpose = ""; @@ -56,6 +60,7 @@ const char *gengetopt_args_info_help[] = { " --bo bond order parameter (--rcut must be specified)", " --bor bond order parameter as a function of radius \n (--rcut must be specified)", " --bad N(theta) bond angle density within (--rcut must \n be specified)", + " --count count of molecules matching selection criteria \n (and associated statistics)", " -g, --gofr g(r)", " --gofz g(z)", " --r_theta g(r, cos(theta))", @@ -64,7 +69,7 @@ const char *gengetopt_args_info_help[] = { " --theta_omega g(cos(theta), cos(omega))", " --gxyz g(x, y, z)", " --twodgofr 2D g(r) (Slab width --dz must be specified)", - " -p, --p2 p2 order parameter (--sele1 and --sele2 must be \n specified)", + " -p, --p2 p2 order parameter (--sele1 must be specified, \n --sele2 is optional)", " --rp2 rp2 order parameter (--sele1 and --sele2 must \n be specified)", " -s, --scd scd order parameter (either --sele1, --sele2, \n --sele3 are specified or --molname, --begin, \n --end are specified)", " -d, --density density plot", @@ -72,7 +77,10 @@ const char *gengetopt_args_info_help[] = { " --p_angle p(cos(theta))", " --hxy hxy", " --rho_r rho of R", + " --angle_r angle of R", " --hullvol hull volume of nanoparticle", + " --rodlength length of nanorod", + " -Q, --tet_param tetrahedrality order parameter", 0 }; @@ -88,7 +96,7 @@ static int void clear_args (struct gengetopt_args_info *args_info); static int -cmdline_parser_internal (int argc, char * const *argv, struct gengetopt_args_info *args_info, +cmdline_parser_internal (int argc, char **argv, struct gengetopt_args_info *args_info, struct cmdline_parser_params *params, const char *additional_error); static int @@ -127,6 +135,7 @@ void clear_given (struct gengetopt_args_info *args_inf args_info->bo_given = 0 ; args_info->bor_given = 0 ; args_info->bad_given = 0 ; + args_info->count_given = 0 ; args_info->gofr_given = 0 ; args_info->gofz_given = 0 ; args_info->r_theta_given = 0 ; @@ -143,13 +152,17 @@ void clear_given (struct gengetopt_args_info *args_inf args_info->p_angle_given = 0 ; args_info->hxy_given = 0 ; args_info->rho_r_given = 0 ; + args_info->angle_r_given = 0 ; args_info->hullvol_given = 0 ; + args_info->rodlength_given = 0 ; + args_info->tet_param_given = 0 ; args_info->staticProps_group_counter = 0 ; } static void clear_args (struct gengetopt_args_info *args_info) { + FIX_UNUSED (args_info); args_info->input_arg = NULL; args_info->input_orig = NULL; args_info->output_arg = NULL; @@ -222,30 +235,36 @@ void init_args_info(struct gengetopt_args_info *args_i args_info->bo_help = gengetopt_args_info_help[25] ; args_info->bor_help = gengetopt_args_info_help[26] ; args_info->bad_help = gengetopt_args_info_help[27] ; - args_info->gofr_help = gengetopt_args_info_help[28] ; - args_info->gofz_help = gengetopt_args_info_help[29] ; - args_info->r_theta_help = gengetopt_args_info_help[30] ; - args_info->r_omega_help = gengetopt_args_info_help[31] ; - args_info->r_z_help = gengetopt_args_info_help[32] ; - args_info->theta_omega_help = gengetopt_args_info_help[33] ; - args_info->gxyz_help = gengetopt_args_info_help[34] ; - args_info->twodgofr_help = gengetopt_args_info_help[35] ; - args_info->p2_help = gengetopt_args_info_help[36] ; - args_info->rp2_help = gengetopt_args_info_help[37] ; - args_info->scd_help = gengetopt_args_info_help[38] ; - args_info->density_help = gengetopt_args_info_help[39] ; - args_info->slab_density_help = gengetopt_args_info_help[40] ; - args_info->p_angle_help = gengetopt_args_info_help[41] ; - args_info->hxy_help = gengetopt_args_info_help[42] ; - args_info->rho_r_help = gengetopt_args_info_help[43] ; - args_info->hullvol_help = gengetopt_args_info_help[44] ; + args_info->count_help = gengetopt_args_info_help[28] ; + args_info->gofr_help = gengetopt_args_info_help[29] ; + args_info->gofz_help = gengetopt_args_info_help[30] ; + args_info->r_theta_help = gengetopt_args_info_help[31] ; + args_info->r_omega_help = gengetopt_args_info_help[32] ; + args_info->r_z_help = gengetopt_args_info_help[33] ; + args_info->theta_omega_help = gengetopt_args_info_help[34] ; + args_info->gxyz_help = gengetopt_args_info_help[35] ; + args_info->twodgofr_help = gengetopt_args_info_help[36] ; + args_info->p2_help = gengetopt_args_info_help[37] ; + args_info->rp2_help = gengetopt_args_info_help[38] ; + args_info->scd_help = gengetopt_args_info_help[39] ; + args_info->density_help = gengetopt_args_info_help[40] ; + args_info->slab_density_help = gengetopt_args_info_help[41] ; + args_info->p_angle_help = gengetopt_args_info_help[42] ; + args_info->hxy_help = gengetopt_args_info_help[43] ; + args_info->rho_r_help = gengetopt_args_info_help[44] ; + args_info->angle_r_help = gengetopt_args_info_help[45] ; + args_info->hullvol_help = gengetopt_args_info_help[46] ; + args_info->rodlength_help = gengetopt_args_info_help[47] ; + args_info->tet_param_help = gengetopt_args_info_help[48] ; } void cmdline_parser_print_version (void) { - printf ("%s %s\n", CMDLINE_PARSER_PACKAGE, CMDLINE_PARSER_VERSION); + printf ("%s %s\n", + (strlen(CMDLINE_PARSER_PACKAGE_NAME) ? CMDLINE_PARSER_PACKAGE_NAME : CMDLINE_PARSER_PACKAGE), + CMDLINE_PARSER_VERSION); } static void print_help_common(void) { @@ -260,7 +279,7 @@ static void print_help_common(void) { printf("\n"); if (strlen(gengetopt_args_info_description) > 0) - printf("%s\n", gengetopt_args_info_description); + printf("%s\n\n", gengetopt_args_info_description); } void @@ -279,7 +298,7 @@ cmdline_parser_init (struct gengetopt_args_info *args_ clear_args (args_info); init_args_info (args_info); - args_info->inputs = NULL; + args_info->inputs = 0; args_info->inputs_num = 0; } @@ -363,8 +382,9 @@ static void static void -write_into_file(FILE *outfile, const char *opt, const char *arg, char *values[]) +write_into_file(FILE *outfile, const char *opt, const char *arg, const char *values[]) { + FIX_UNUSED (values); if (arg) { fprintf(outfile, "%s=\"%s\"\n", opt, arg); } else { @@ -438,6 +458,8 @@ cmdline_parser_dump(FILE *outfile, struct gengetopt_ar write_into_file(outfile, "bor", 0, 0 ); if (args_info->bad_given) write_into_file(outfile, "bad", 0, 0 ); + if (args_info->count_given) + write_into_file(outfile, "count", 0, 0 ); if (args_info->gofr_given) write_into_file(outfile, "gofr", 0, 0 ); if (args_info->gofz_given) @@ -470,8 +492,14 @@ cmdline_parser_dump(FILE *outfile, struct gengetopt_ar write_into_file(outfile, "hxy", 0, 0 ); if (args_info->rho_r_given) write_into_file(outfile, "rho_r", 0, 0 ); + if (args_info->angle_r_given) + write_into_file(outfile, "angle_r", 0, 0 ); if (args_info->hullvol_given) write_into_file(outfile, "hullvol", 0, 0 ); + if (args_info->rodlength_given) + write_into_file(outfile, "rodlength", 0, 0 ); + if (args_info->tet_param_given) + write_into_file(outfile, "tet_param", 0, 0 ); i = EXIT_SUCCESS; @@ -508,7 +536,7 @@ gengetopt_strdup (const char *s) char * gengetopt_strdup (const char *s) { - char *result = NULL; + char *result = 0; if (!s) return result; @@ -528,6 +556,7 @@ reset_group_staticProps(struct gengetopt_args_info *ar args_info->bo_given = 0 ; args_info->bor_given = 0 ; args_info->bad_given = 0 ; + args_info->count_given = 0 ; args_info->gofr_given = 0 ; args_info->gofz_given = 0 ; args_info->r_theta_given = 0 ; @@ -544,23 +573,26 @@ reset_group_staticProps(struct gengetopt_args_info *ar args_info->p_angle_given = 0 ; args_info->hxy_given = 0 ; args_info->rho_r_given = 0 ; + args_info->angle_r_given = 0 ; args_info->hullvol_given = 0 ; + args_info->rodlength_given = 0 ; + args_info->tet_param_given = 0 ; args_info->staticProps_group_counter = 0; } int -cmdline_parser (int argc, char * const *argv, struct gengetopt_args_info *args_info) +cmdline_parser (int argc, char **argv, struct gengetopt_args_info *args_info) { return cmdline_parser2 (argc, argv, args_info, 0, 1, 1); } int -cmdline_parser_ext (int argc, char * const *argv, struct gengetopt_args_info *args_info, +cmdline_parser_ext (int argc, char **argv, struct gengetopt_args_info *args_info, struct cmdline_parser_params *params) { int result; - result = cmdline_parser_internal (argc, argv, args_info, params, NULL); + result = cmdline_parser_internal (argc, argv, args_info, params, 0); if (result == EXIT_FAILURE) { @@ -572,7 +604,7 @@ int } int -cmdline_parser2 (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required) +cmdline_parser2 (int argc, char **argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required) { int result; struct cmdline_parser_params params; @@ -583,7 +615,7 @@ cmdline_parser2 (int argc, char * const *argv, struct params.check_ambiguity = 0; params.print_errors = 1; - result = cmdline_parser_internal (argc, argv, args_info, ¶ms, NULL); + result = cmdline_parser_internal (argc, argv, args_info, ¶ms, 0); if (result == EXIT_FAILURE) { @@ -599,7 +631,7 @@ cmdline_parser_required (struct gengetopt_args_info *a { int result = EXIT_SUCCESS; - if (cmdline_parser_required2(args_info, prog_name, NULL) > 0) + if (cmdline_parser_required2(args_info, prog_name, 0) > 0) result = EXIT_FAILURE; if (result == EXIT_FAILURE) @@ -615,6 +647,7 @@ cmdline_parser_required2 (struct gengetopt_args_info * cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error) { int error = 0; + FIX_UNUSED (additional_error); /* checks for required options */ if (! args_info->input_given) @@ -625,7 +658,7 @@ cmdline_parser_required2 (struct gengetopt_args_info * if (args_info->staticProps_group_counter == 0) { - 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 : "")); + 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 : "")); error = 1; } @@ -659,7 +692,8 @@ int update_arg(void *field, char **orig_field, static int update_arg(void *field, char **orig_field, unsigned int *field_given, unsigned int *prev_given, - char *value, char *possible_values[], const char *default_value, + char *value, const char *possible_values[], + const char *default_value, cmdline_parser_arg_type arg_type, int check_ambiguity, int override, int no_free, int multiple_option, @@ -670,6 +704,7 @@ int update_arg(void *field, char **orig_field, const char *val = value; int found; char **string_field; + FIX_UNUSED (field); stop_char = 0; found = 0; @@ -687,6 +722,7 @@ int update_arg(void *field, char **orig_field, return 1; /* failure */ } + FIX_UNUSED (default_value); if (field_given && *field_given && ! override) return 0; @@ -750,7 +786,8 @@ int int -cmdline_parser_internal (int argc, char * const *argv, struct gengetopt_args_info *args_info, +cmdline_parser_internal ( + int argc, char **argv, struct gengetopt_args_info *args_info, struct cmdline_parser_params *params, const char *additional_error) { int c; /* Character of the parsed option. */ @@ -812,6 +849,7 @@ cmdline_parser_internal (int argc, char * const *argv, { "bo", 0, NULL, 0 }, { "bor", 0, NULL, 0 }, { "bad", 0, NULL, 0 }, + { "count", 0, NULL, 0 }, { "gofr", 0, NULL, 'g' }, { "gofz", 0, NULL, 0 }, { "r_theta", 0, NULL, 0 }, @@ -828,11 +866,14 @@ cmdline_parser_internal (int argc, char * const *argv, { "p_angle", 0, NULL, 0 }, { "hxy", 0, NULL, 0 }, { "rho_r", 0, NULL, 0 }, + { "angle_r", 0, NULL, 0 }, { "hullvol", 0, NULL, 0 }, - { NULL, 0, NULL, 0 } + { "rodlength", 0, NULL, 0 }, + { "tet_param", 0, NULL, 'Q' }, + { 0, 0, 0, 0 } }; - c = getopt_long (argc, argv, "hVi:o:n:b:x:y:a:c:z:gpsd", long_options, &option_index); + c = getopt_long (argc, argv, "hVi:o:n:b:x:y:a:c:z:gpsdQ", long_options, &option_index); if (c == -1) break; /* Exit from `while (1)' loop. */ @@ -971,7 +1012,7 @@ cmdline_parser_internal (int argc, char * const *argv, goto failure; break; - case 'p': /* p2 order parameter (--sele1 and --sele2 must be specified). */ + case 'p': /* p2 order parameter (--sele1 must be specified, --sele2 is optional). */ if (args_info->staticProps_group_counter && override) reset_group_staticProps (args_info); @@ -1012,6 +1053,21 @@ cmdline_parser_internal (int argc, char * const *argv, &(local_args_info.density_given), optarg, 0, 0, ARG_NO, check_ambiguity, override, 0, 0, "density", 'd', + additional_error)) + goto failure; + + break; + case 'Q': /* tetrahedrality order parameter. */ + + if (args_info->staticProps_group_counter && override) + reset_group_staticProps (args_info); + args_info->staticProps_group_counter += 1; + + if (update_arg( 0 , + 0 , &(args_info->tet_param_given), + &(local_args_info.tet_param_given), optarg, 0, 0, ARG_NO, + check_ambiguity, override, 0, 0, + "tet_param", 'Q', additional_error)) goto failure; @@ -1247,6 +1303,23 @@ cmdline_parser_internal (int argc, char * const *argv, &(local_args_info.bad_given), optarg, 0, 0, ARG_NO, check_ambiguity, override, 0, 0, "bad", '-', + additional_error)) + goto failure; + + } + /* count of molecules matching selection criteria (and associated statistics). */ + else if (strcmp (long_options[option_index].name, "count") == 0) + { + + if (args_info->staticProps_group_counter && override) + reset_group_staticProps (args_info); + args_info->staticProps_group_counter += 1; + + if (update_arg( 0 , + 0 , &(args_info->count_given), + &(local_args_info.count_given), optarg, 0, 0, ARG_NO, + check_ambiguity, override, 0, 0, + "count", '-', additional_error)) goto failure; @@ -1455,6 +1528,23 @@ cmdline_parser_internal (int argc, char * const *argv, goto failure; } + /* angle of R. */ + else if (strcmp (long_options[option_index].name, "angle_r") == 0) + { + + if (args_info->staticProps_group_counter && override) + reset_group_staticProps (args_info); + args_info->staticProps_group_counter += 1; + + if (update_arg( 0 , + 0 , &(args_info->angle_r_given), + &(local_args_info.angle_r_given), optarg, 0, 0, ARG_NO, + check_ambiguity, override, 0, 0, + "angle_r", '-', + additional_error)) + goto failure; + + } /* hull volume of nanoparticle. */ else if (strcmp (long_options[option_index].name, "hullvol") == 0) { @@ -1472,7 +1562,24 @@ cmdline_parser_internal (int argc, char * const *argv, goto failure; } + /* length of nanorod. */ + else if (strcmp (long_options[option_index].name, "rodlength") == 0) + { + if (args_info->staticProps_group_counter && override) + reset_group_staticProps (args_info); + args_info->staticProps_group_counter += 1; + + if (update_arg( 0 , + 0 , &(args_info->rodlength_given), + &(local_args_info.rodlength_given), optarg, 0, 0, ARG_NO, + check_ambiguity, override, 0, 0, + "rodlength", '-', + additional_error)) + goto failure; + + } + break; case '?': /* Invalid option. */ /* `getopt_long' already printed an error message. */ @@ -1486,7 +1593,7 @@ cmdline_parser_internal (int argc, char * const *argv, if (args_info->staticProps_group_counter > 1) { - 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 : "")); + 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 : "")); error = 1; }