--- trunk/src/applications/staticProps/StaticPropsCmd.c 2010/04/29 14:41:48 1440 +++ trunk/src/applications/staticProps/StaticPropsCmd.c 2010/06/23 19:25:02 1454 @@ -38,8 +38,10 @@ const char *gengetopt_args_info_help[] = { " -y, --nbins_y=INT number of bins in y axis (default=`100')", " --nbins_z=INT number of bins in z axis (default=`100')", " -a, --nanglebins=INT number of bins for cos(angle) (default=`50')", - " --length=DOUBLE maximum length (Defaults to 1/2 smallest length \n of first frame)", " -c, --rcut=DOUBLE cutoff radius (rcut)", + " --dz=DOUBLE slab width (dz)", + " --length=DOUBLE maximum length (Defaults to 1/2 smallest length \n of first frame)", + " --zlength=DOUBLE maximum length (Defaults to 1/2 smallest length \n of first frame)", " -z, --zoffset=DOUBLE Where to set the zero for the slab_density \n calculation (default=`0')", " --sele1=selection script select the first stuntdouble set", " --sele2=selection script select the second stuntdouble set", @@ -61,6 +63,7 @@ const char *gengetopt_args_info_help[] = { " --r_z g(r, z)", " --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)", " --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)", @@ -107,8 +110,10 @@ void clear_given (struct gengetopt_args_info *args_inf args_info->nbins_y_given = 0 ; args_info->nbins_z_given = 0 ; args_info->nanglebins_given = 0 ; - args_info->length_given = 0 ; args_info->rcut_given = 0 ; + args_info->dz_given = 0 ; + args_info->length_given = 0 ; + args_info->zlength_given = 0 ; args_info->zoffset_given = 0 ; args_info->sele1_given = 0 ; args_info->sele2_given = 0 ; @@ -129,6 +134,7 @@ void clear_given (struct gengetopt_args_info *args_inf args_info->r_z_given = 0 ; args_info->theta_omega_given = 0 ; args_info->gxyz_given = 0 ; + args_info->twodgofr_given = 0 ; args_info->p2_given = 0 ; args_info->rp2_given = 0 ; args_info->scd_given = 0 ; @@ -160,8 +166,10 @@ void clear_args (struct gengetopt_args_info *args_info args_info->nbins_z_orig = NULL; args_info->nanglebins_arg = 50; args_info->nanglebins_orig = NULL; - args_info->length_orig = NULL; args_info->rcut_orig = NULL; + args_info->dz_orig = NULL; + args_info->length_orig = NULL; + args_info->zlength_orig = NULL; args_info->zoffset_arg = 0; args_info->zoffset_orig = NULL; args_info->sele1_arg = NULL; @@ -197,37 +205,40 @@ void init_args_info(struct gengetopt_args_info *args_i args_info->nbins_y_help = gengetopt_args_info_help[7] ; args_info->nbins_z_help = gengetopt_args_info_help[8] ; args_info->nanglebins_help = gengetopt_args_info_help[9] ; - args_info->length_help = gengetopt_args_info_help[10] ; - args_info->rcut_help = gengetopt_args_info_help[11] ; - args_info->zoffset_help = gengetopt_args_info_help[12] ; - args_info->sele1_help = gengetopt_args_info_help[13] ; - args_info->sele2_help = gengetopt_args_info_help[14] ; - args_info->sele3_help = gengetopt_args_info_help[15] ; - args_info->refsele_help = gengetopt_args_info_help[16] ; - args_info->comsele_help = gengetopt_args_info_help[17] ; - args_info->molname_help = gengetopt_args_info_help[18] ; - args_info->begin_help = gengetopt_args_info_help[19] ; - args_info->end_help = gengetopt_args_info_help[20] ; - args_info->radius_help = gengetopt_args_info_help[21] ; - args_info->bo_help = gengetopt_args_info_help[23] ; - args_info->bor_help = gengetopt_args_info_help[24] ; - args_info->bad_help = gengetopt_args_info_help[25] ; - args_info->gofr_help = gengetopt_args_info_help[26] ; - args_info->gofz_help = gengetopt_args_info_help[27] ; - args_info->r_theta_help = gengetopt_args_info_help[28] ; - args_info->r_omega_help = gengetopt_args_info_help[29] ; - args_info->r_z_help = gengetopt_args_info_help[30] ; - args_info->theta_omega_help = gengetopt_args_info_help[31] ; - args_info->gxyz_help = gengetopt_args_info_help[32] ; - args_info->p2_help = gengetopt_args_info_help[33] ; - args_info->rp2_help = gengetopt_args_info_help[34] ; - args_info->scd_help = gengetopt_args_info_help[35] ; - args_info->density_help = gengetopt_args_info_help[36] ; - args_info->slab_density_help = gengetopt_args_info_help[37] ; - args_info->p_angle_help = gengetopt_args_info_help[38] ; - args_info->hxy_help = gengetopt_args_info_help[39] ; - args_info->rho_r_help = gengetopt_args_info_help[40] ; - args_info->hullvol_help = gengetopt_args_info_help[41] ; + args_info->rcut_help = gengetopt_args_info_help[10] ; + args_info->dz_help = gengetopt_args_info_help[11] ; + args_info->length_help = gengetopt_args_info_help[12] ; + args_info->zlength_help = gengetopt_args_info_help[13] ; + args_info->zoffset_help = gengetopt_args_info_help[14] ; + args_info->sele1_help = gengetopt_args_info_help[15] ; + args_info->sele2_help = gengetopt_args_info_help[16] ; + args_info->sele3_help = gengetopt_args_info_help[17] ; + args_info->refsele_help = gengetopt_args_info_help[18] ; + args_info->comsele_help = gengetopt_args_info_help[19] ; + args_info->molname_help = gengetopt_args_info_help[20] ; + args_info->begin_help = gengetopt_args_info_help[21] ; + args_info->end_help = gengetopt_args_info_help[22] ; + args_info->radius_help = gengetopt_args_info_help[23] ; + 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] ; } @@ -319,8 +330,10 @@ cmdline_parser_release (struct gengetopt_args_info *ar free_string_field (&(args_info->nbins_y_orig)); free_string_field (&(args_info->nbins_z_orig)); free_string_field (&(args_info->nanglebins_orig)); - free_string_field (&(args_info->length_orig)); free_string_field (&(args_info->rcut_orig)); + free_string_field (&(args_info->dz_orig)); + free_string_field (&(args_info->length_orig)); + free_string_field (&(args_info->zlength_orig)); free_string_field (&(args_info->zoffset_orig)); free_string_field (&(args_info->sele1_arg)); free_string_field (&(args_info->sele1_orig)); @@ -391,10 +404,14 @@ cmdline_parser_dump(FILE *outfile, struct gengetopt_ar write_into_file(outfile, "nbins_z", args_info->nbins_z_orig, 0); if (args_info->nanglebins_given) write_into_file(outfile, "nanglebins", args_info->nanglebins_orig, 0); - if (args_info->length_given) - write_into_file(outfile, "length", args_info->length_orig, 0); if (args_info->rcut_given) write_into_file(outfile, "rcut", args_info->rcut_orig, 0); + if (args_info->dz_given) + write_into_file(outfile, "dz", args_info->dz_orig, 0); + if (args_info->length_given) + write_into_file(outfile, "length", args_info->length_orig, 0); + if (args_info->zlength_given) + write_into_file(outfile, "zlength", args_info->zlength_orig, 0); if (args_info->zoffset_given) write_into_file(outfile, "zoffset", args_info->zoffset_orig, 0); if (args_info->sele1_given) @@ -435,6 +452,8 @@ cmdline_parser_dump(FILE *outfile, struct gengetopt_ar write_into_file(outfile, "theta_omega", 0, 0 ); if (args_info->gxyz_given) write_into_file(outfile, "gxyz", 0, 0 ); + if (args_info->twodgofr_given) + write_into_file(outfile, "twodgofr", 0, 0 ); if (args_info->p2_given) write_into_file(outfile, "p2", 0, 0 ); if (args_info->rp2_given) @@ -516,6 +535,7 @@ reset_group_staticProps(struct gengetopt_args_info *ar args_info->r_z_given = 0 ; args_info->theta_omega_given = 0 ; args_info->gxyz_given = 0 ; + args_info->twodgofr_given = 0 ; args_info->p2_given = 0 ; args_info->rp2_given = 0 ; args_info->scd_given = 0 ; @@ -775,8 +795,10 @@ cmdline_parser_internal (int argc, char * const *argv, { "nbins_y", 1, NULL, 'y' }, { "nbins_z", 1, NULL, 0 }, { "nanglebins", 1, NULL, 'a' }, - { "length", 1, NULL, 0 }, { "rcut", 1, NULL, 'c' }, + { "dz", 1, NULL, 0 }, + { "length", 1, NULL, 0 }, + { "zlength", 1, NULL, 0 }, { "zoffset", 1, NULL, 'z' }, { "sele1", 1, NULL, 0 }, { "sele2", 1, NULL, 0 }, @@ -797,6 +819,7 @@ cmdline_parser_internal (int argc, char * const *argv, { "r_z", 0, NULL, 0 }, { "theta_omega", 0, NULL, 0 }, { "gxyz", 0, NULL, 0 }, + { "twodgofr", 0, NULL, 0 }, { "p2", 0, NULL, 'p' }, { "rp2", 0, NULL, 0 }, { "scd", 0, NULL, 's' }, @@ -1009,6 +1032,20 @@ cmdline_parser_internal (int argc, char * const *argv, goto failure; } + /* slab width (dz). */ + else if (strcmp (long_options[option_index].name, "dz") == 0) + { + + + if (update_arg( (void *)&(args_info->dz_arg), + &(args_info->dz_orig), &(args_info->dz_given), + &(local_args_info.dz_given), optarg, 0, 0, ARG_DOUBLE, + check_ambiguity, override, 0, 0, + "dz", '-', + additional_error)) + goto failure; + + } /* maximum length (Defaults to 1/2 smallest length of first frame). */ else if (strcmp (long_options[option_index].name, "length") == 0) { @@ -1023,6 +1060,20 @@ cmdline_parser_internal (int argc, char * const *argv, goto failure; } + /* maximum length (Defaults to 1/2 smallest length of first frame). */ + else if (strcmp (long_options[option_index].name, "zlength") == 0) + { + + + if (update_arg( (void *)&(args_info->zlength_arg), + &(args_info->zlength_orig), &(args_info->zlength_given), + &(local_args_info.zlength_given), optarg, 0, 0, ARG_DOUBLE, + check_ambiguity, override, 0, 0, + "zlength", '-', + additional_error)) + goto failure; + + } /* select the first stuntdouble set. */ else if (strcmp (long_options[option_index].name, "sele1") == 0) { @@ -1302,6 +1353,23 @@ cmdline_parser_internal (int argc, char * const *argv, goto failure; } + /* 2D g(r) (Slab width --dz must be specified). */ + else if (strcmp (long_options[option_index].name, "twodgofr") == 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->twodgofr_given), + &(local_args_info.twodgofr_given), optarg, 0, 0, ARG_NO, + check_ambiguity, override, 0, 0, + "twodgofr", '-', + additional_error)) + goto failure; + + } /* rp2 order parameter (--sele1 and --sele2 must be specified). */ else if (strcmp (long_options[option_index].name, "rp2") == 0) {