--- trunk/src/applications/staticProps/StaticPropsCmd.cpp 2012/12/13 16:57:39 1819 +++ trunk/src/applications/staticProps/StaticPropsCmd.cpp 2014/04/23 20:34:17 1991 @@ -21,7 +21,11 @@ #define FIX_UNUSED(X) (void) (X) /* avoid warnings for unused params */ #endif +#ifdef WIN32 +#include "utils/wingetopt.h" +#else #include +#endif #include "StaticPropsCmd.h" @@ -53,6 +57,7 @@ const char *gengetopt_args_info_help[] = { " --refsele=selection script\n select reference (use and only use with --gxyz)", " --comsele=selection script\n select stunt doubles for center-of-mass \n reference point", " --seleoffset=INT global index offset for a second object (used \n to define a vector between sites in molecule)", + " --seleoffset2=INT global index offset for a third object (used to \n define a vector between sites in molecule)", " --molname=STRING molecule name", " --begin=INT begin internal index", " --end=INT end internal index", @@ -75,14 +80,17 @@ const char *gengetopt_args_info_help[] = { " -s, --scd scd order parameter (either --sele1, --sele2, \n --sele3 are specified or --molname, --begin, \n --end are specified)", " -d, --density density plot", " --slab_density slab density", - " --p_angle p(cos(theta))", + " --p_angle p(cos(theta)) (--sele1 must be specified, \n --sele2 is optional)", " --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", - " --tet_param_z tetrahedrality order parameter by zbin(--sele1 \n must be specified)", + " -Q, --tet_param tetrahedrality order parameter (Qk)", + " --tet_param_z spatially-resolved tetrahedrality order \n parameter Qk(z)", + " --rnemdz slab-resolved RNEMD statistics (temperature, \n density, velocity)", + " --rnemdr shell-resolved RNEMD statistics (temperature, \n density, angular velocity)", + " --rnemdrt shell and angle-resolved RNEMD statistics \n (temperature, density, angular velocity)", 0 }; @@ -131,6 +139,7 @@ void clear_given (struct gengetopt_args_info *args_inf args_info->refsele_given = 0 ; args_info->comsele_given = 0 ; args_info->seleoffset_given = 0 ; + args_info->seleoffset2_given = 0 ; args_info->molname_given = 0 ; args_info->begin_given = 0 ; args_info->end_given = 0 ; @@ -160,6 +169,9 @@ void clear_given (struct gengetopt_args_info *args_inf args_info->rodlength_given = 0 ; args_info->tet_param_given = 0 ; args_info->tet_param_z_given = 0 ; + args_info->rnemdz_given = 0 ; + args_info->rnemdr_given = 0 ; + args_info->rnemdrt_given = 0 ; args_info->staticProps_group_counter = 0 ; } @@ -200,6 +212,7 @@ void clear_args (struct gengetopt_args_info *args_info args_info->comsele_arg = NULL; args_info->comsele_orig = NULL; args_info->seleoffset_orig = NULL; + args_info->seleoffset2_orig = NULL; args_info->molname_arg = NULL; args_info->molname_orig = NULL; args_info->begin_orig = NULL; @@ -234,35 +247,39 @@ void init_args_info(struct gengetopt_args_info *args_i args_info->refsele_help = gengetopt_args_info_help[18] ; args_info->comsele_help = gengetopt_args_info_help[19] ; args_info->seleoffset_help = gengetopt_args_info_help[20] ; - args_info->molname_help = gengetopt_args_info_help[21] ; - args_info->begin_help = gengetopt_args_info_help[22] ; - args_info->end_help = gengetopt_args_info_help[23] ; - args_info->radius_help = gengetopt_args_info_help[24] ; - args_info->bo_help = gengetopt_args_info_help[26] ; - args_info->bor_help = gengetopt_args_info_help[27] ; - args_info->bad_help = gengetopt_args_info_help[28] ; - args_info->count_help = gengetopt_args_info_help[29] ; - args_info->gofr_help = gengetopt_args_info_help[30] ; - args_info->gofz_help = gengetopt_args_info_help[31] ; - args_info->r_theta_help = gengetopt_args_info_help[32] ; - args_info->r_omega_help = gengetopt_args_info_help[33] ; - args_info->r_z_help = gengetopt_args_info_help[34] ; - args_info->theta_omega_help = gengetopt_args_info_help[35] ; - args_info->gxyz_help = gengetopt_args_info_help[36] ; - args_info->twodgofr_help = gengetopt_args_info_help[37] ; - args_info->p2_help = gengetopt_args_info_help[38] ; - args_info->rp2_help = gengetopt_args_info_help[39] ; - args_info->scd_help = gengetopt_args_info_help[40] ; - args_info->density_help = gengetopt_args_info_help[41] ; - args_info->slab_density_help = gengetopt_args_info_help[42] ; - args_info->p_angle_help = gengetopt_args_info_help[43] ; - args_info->hxy_help = gengetopt_args_info_help[44] ; - args_info->rho_r_help = gengetopt_args_info_help[45] ; - args_info->angle_r_help = gengetopt_args_info_help[46] ; - args_info->hullvol_help = gengetopt_args_info_help[47] ; - args_info->rodlength_help = gengetopt_args_info_help[48] ; - args_info->tet_param_help = gengetopt_args_info_help[49] ; - args_info->tet_param_z_help = gengetopt_args_info_help[50] ; + args_info->seleoffset2_help = gengetopt_args_info_help[21] ; + args_info->molname_help = gengetopt_args_info_help[22] ; + args_info->begin_help = gengetopt_args_info_help[23] ; + args_info->end_help = gengetopt_args_info_help[24] ; + args_info->radius_help = gengetopt_args_info_help[25] ; + args_info->bo_help = gengetopt_args_info_help[27] ; + args_info->bor_help = gengetopt_args_info_help[28] ; + args_info->bad_help = gengetopt_args_info_help[29] ; + args_info->count_help = gengetopt_args_info_help[30] ; + args_info->gofr_help = gengetopt_args_info_help[31] ; + args_info->gofz_help = gengetopt_args_info_help[32] ; + args_info->r_theta_help = gengetopt_args_info_help[33] ; + args_info->r_omega_help = gengetopt_args_info_help[34] ; + args_info->r_z_help = gengetopt_args_info_help[35] ; + args_info->theta_omega_help = gengetopt_args_info_help[36] ; + args_info->gxyz_help = gengetopt_args_info_help[37] ; + args_info->twodgofr_help = gengetopt_args_info_help[38] ; + args_info->p2_help = gengetopt_args_info_help[39] ; + args_info->rp2_help = gengetopt_args_info_help[40] ; + args_info->scd_help = gengetopt_args_info_help[41] ; + args_info->density_help = gengetopt_args_info_help[42] ; + args_info->slab_density_help = gengetopt_args_info_help[43] ; + args_info->p_angle_help = gengetopt_args_info_help[44] ; + args_info->hxy_help = gengetopt_args_info_help[45] ; + args_info->rho_r_help = gengetopt_args_info_help[46] ; + args_info->angle_r_help = gengetopt_args_info_help[47] ; + args_info->hullvol_help = gengetopt_args_info_help[48] ; + args_info->rodlength_help = gengetopt_args_info_help[49] ; + args_info->tet_param_help = gengetopt_args_info_help[50] ; + args_info->tet_param_z_help = gengetopt_args_info_help[51] ; + args_info->rnemdz_help = gengetopt_args_info_help[52] ; + args_info->rnemdr_help = gengetopt_args_info_help[53] ; + args_info->rnemdrt_help = gengetopt_args_info_help[54] ; } @@ -372,6 +389,7 @@ cmdline_parser_release (struct gengetopt_args_info *ar free_string_field (&(args_info->comsele_arg)); free_string_field (&(args_info->comsele_orig)); free_string_field (&(args_info->seleoffset_orig)); + free_string_field (&(args_info->seleoffset2_orig)); free_string_field (&(args_info->molname_arg)); free_string_field (&(args_info->molname_orig)); free_string_field (&(args_info->begin_orig)); @@ -454,6 +472,8 @@ cmdline_parser_dump(FILE *outfile, struct gengetopt_ar write_into_file(outfile, "comsele", args_info->comsele_orig, 0); if (args_info->seleoffset_given) write_into_file(outfile, "seleoffset", args_info->seleoffset_orig, 0); + if (args_info->seleoffset2_given) + write_into_file(outfile, "seleoffset2", args_info->seleoffset2_orig, 0); if (args_info->molname_given) write_into_file(outfile, "molname", args_info->molname_orig, 0); if (args_info->begin_given) @@ -512,6 +532,12 @@ cmdline_parser_dump(FILE *outfile, struct gengetopt_ar write_into_file(outfile, "tet_param", 0, 0 ); if (args_info->tet_param_z_given) write_into_file(outfile, "tet_param_z", 0, 0 ); + if (args_info->rnemdz_given) + write_into_file(outfile, "rnemdz", 0, 0 ); + if (args_info->rnemdr_given) + write_into_file(outfile, "rnemdr", 0, 0 ); + if (args_info->rnemdrt_given) + write_into_file(outfile, "rnemdrt", 0, 0 ); i = EXIT_SUCCESS; @@ -590,6 +616,9 @@ reset_group_staticProps(struct gengetopt_args_info *ar args_info->rodlength_given = 0 ; args_info->tet_param_given = 0 ; args_info->tet_param_z_given = 0 ; + args_info->rnemdz_given = 0 ; + args_info->rnemdr_given = 0 ; + args_info->rnemdrt_given = 0 ; args_info->staticProps_group_counter = 0; } @@ -856,6 +885,7 @@ cmdline_parser_internal ( { "refsele", 1, NULL, 0 }, { "comsele", 1, NULL, 0 }, { "seleoffset", 1, NULL, 0 }, + { "seleoffset2", 1, NULL, 0 }, { "molname", 1, NULL, 0 }, { "begin", 1, NULL, 0 }, { "end", 1, NULL, 0 }, @@ -885,6 +915,9 @@ cmdline_parser_internal ( { "rodlength", 0, NULL, 0 }, { "tet_param", 0, NULL, 'Q' }, { "tet_param_z", 0, NULL, 0 }, + { "rnemdz", 0, NULL, 0 }, + { "rnemdr", 0, NULL, 0 }, + { "rnemdrt", 0, NULL, 0 }, { 0, 0, 0, 0 } }; @@ -1072,7 +1105,7 @@ cmdline_parser_internal ( goto failure; break; - case 'Q': /* tetrahedrality order parameter. */ + case 'Q': /* tetrahedrality order parameter (Qk). */ if (args_info->staticProps_group_counter && override) reset_group_staticProps (args_info); @@ -1225,6 +1258,20 @@ cmdline_parser_internal ( &(local_args_info.seleoffset_given), optarg, 0, 0, ARG_INT, check_ambiguity, override, 0, 0, "seleoffset", '-', + additional_error)) + goto failure; + + } + /* global index offset for a third object (used to define a vector between sites in molecule). */ + else if (strcmp (long_options[option_index].name, "seleoffset2") == 0) + { + + + if (update_arg( (void *)&(args_info->seleoffset2_arg), + &(args_info->seleoffset2_orig), &(args_info->seleoffset2_given), + &(local_args_info.seleoffset2_given), optarg, 0, 0, ARG_INT, + check_ambiguity, override, 0, 0, + "seleoffset2", '-', additional_error)) goto failure; @@ -1506,7 +1553,7 @@ cmdline_parser_internal ( goto failure; } - /* p(cos(theta)). */ + /* p(cos(theta)) (--sele1 must be specified, --sele2 is optional). */ else if (strcmp (long_options[option_index].name, "p_angle") == 0) { @@ -1608,7 +1655,7 @@ cmdline_parser_internal ( goto failure; } - /* tetrahedrality order parameter by zbin(--sele1 must be specified). */ + /* spatially-resolved tetrahedrality order parameter Qk(z). */ else if (strcmp (long_options[option_index].name, "tet_param_z") == 0) { @@ -1621,11 +1668,62 @@ cmdline_parser_internal ( &(local_args_info.tet_param_z_given), optarg, 0, 0, ARG_NO, check_ambiguity, override, 0, 0, "tet_param_z", '-', + additional_error)) + goto failure; + + } + /* slab-resolved RNEMD statistics (temperature, density, velocity). */ + else if (strcmp (long_options[option_index].name, "rnemdz") == 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->rnemdz_given), + &(local_args_info.rnemdz_given), optarg, 0, 0, ARG_NO, + check_ambiguity, override, 0, 0, + "rnemdz", '-', additional_error)) goto failure; } + /* shell-resolved RNEMD statistics (temperature, density, angular velocity). */ + else if (strcmp (long_options[option_index].name, "rnemdr") == 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->rnemdr_given), + &(local_args_info.rnemdr_given), optarg, 0, 0, ARG_NO, + check_ambiguity, override, 0, 0, + "rnemdr", '-', + additional_error)) + goto failure; + + } + /* shell and angle-resolved RNEMD statistics (temperature, density, angular velocity). */ + else if (strcmp (long_options[option_index].name, "rnemdrt") == 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->rnemdrt_given), + &(local_args_info.rnemdrt_given), optarg, 0, 0, ARG_NO, + check_ambiguity, override, 0, 0, + "rnemdrt", '-', + additional_error)) + goto failure; + + } + break; case '?': /* Invalid option. */ /* `getopt_long' already printed an error message. */