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/* |
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File autogenerated by gengetopt version 2.15 |
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generated with the following command: |
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gengetopt -u -i nanoparticleBuilder.ggo -F nanoparticleBuilderCmd |
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The developers of gengetopt consider the fixed text that goes in all |
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gengetopt output files to be in the public domain: |
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we make no copyright claims on it. |
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*/ |
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/* If we use autoconf. */ |
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#ifdef HAVE_CONFIG_H |
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#include "config.h" |
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#endif |
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#include <stdio.h> |
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#include <stdlib.h> |
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#include <string.h> |
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#include "getopt.h" |
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#include "nanoparticleBuilderCmd.h" |
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static |
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void clear_given (struct gengetopt_args_info *args_info); |
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static |
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void clear_args (struct gengetopt_args_info *args_info); |
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static int |
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cmdline_parser_internal (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required, const char *additional_error); |
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static int |
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cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error); |
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struct ShellRadius_list |
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{ |
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double ShellRadius_arg; |
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char *ShellRadius_orig; |
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struct ShellRadius_list * next; |
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}; |
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struct molFraction_list |
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{ |
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double molFraction_arg; |
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char *molFraction_orig; |
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struct molFraction_list * next; |
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}; |
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struct vacancyRadius_list |
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{ |
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double vacancyRadius_arg; |
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char *vacancyRadius_orig; |
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struct vacancyRadius_list * next; |
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}; |
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static char * |
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gengetopt_strdup (const char *s); |
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static |
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void clear_given (struct gengetopt_args_info *args_info) |
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{ |
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args_info->help_given = 0 ; |
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args_info->version_given = 0 ; |
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args_info->output_given = 0 ; |
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args_info->latticeCnst_given = 0 ; |
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args_info->radius_given = 0 ; |
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args_info->ShellRadius_given = 0 ; |
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args_info->molFraction_given = 0 ; |
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args_info->vacancyPCT_given = 0 ; |
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args_info->vacancyRadius_given = 0 ; |
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} |
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static |
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void clear_args (struct gengetopt_args_info *args_info) |
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{ |
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args_info->output_arg = NULL; |
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args_info->output_orig = NULL; |
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args_info->latticeCnst_orig = NULL; |
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args_info->radius_orig = NULL; |
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args_info->ShellRadius_arg = NULL; |
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args_info->ShellRadius_orig = NULL; |
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args_info->molFraction_arg = NULL; |
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args_info->molFraction_orig = NULL; |
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args_info->vacancyPCT_orig = NULL; |
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args_info->vacancyRadius_arg = NULL; |
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args_info->vacancyRadius_orig = NULL; |
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} |
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void |
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cmdline_parser_print_version (void) |
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{ |
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printf ("%s %s\n", CMDLINE_PARSER_PACKAGE, CMDLINE_PARSER_VERSION); |
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} |
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void |
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cmdline_parser_print_help (void) |
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{ |
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cmdline_parser_print_version (); |
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printf("\n%s\n", "Builds spherical random or core-shell nanoparticles and outputs a xyz input \nfile"); |
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printf("\nUsage: nanoparticleBuilder [OPTIONS]... [FILES]...\n\n"); |
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printf("%s\n"," -h, --help Print help and exit"); |
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printf("%s\n"," -V, --version Print version and exit"); |
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printf("%s\n"," -o, --output=STRING Output file name"); |
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printf("%s\n"," --latticeCnst=DOUBLE Lattice spacing in Angstroms for cubic lattice."); |
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printf("%s\n"," --radius=DOUBLE Nanoparticle radius in Angstroms"); |
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printf("%s\n"," --ShellRadius=DOUBLE Radius from the center of the particle to start a \n new shell in multi-component core-shell \n particle. Specified for each component > 1 in \n md file."); |
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printf("%s\n"," --molFraction=DOUBLE (Default) Builds a multi-component random mixed \n nanoparticle. Mole Fraction must be specified \n for each componet > 1 in MD file."); |
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printf("%s\n"," --vacancyPCT=DOUBLE Percentage of vacancies to build"); |
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printf("%s\n"," --vacancyRadius=DOUBLE Radius arround core-shell where vacancies should \n be located."); |
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} |
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void |
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cmdline_parser_init (struct gengetopt_args_info *args_info) |
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{ |
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clear_given (args_info); |
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clear_args (args_info); |
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args_info->inputs = NULL; |
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args_info->inputs_num = 0; |
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} |
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static void |
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cmdline_parser_release (struct gengetopt_args_info *args_info) |
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{ |
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unsigned int i; |
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if (args_info->output_arg) |
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{ |
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free (args_info->output_arg); /* free previous argument */ |
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args_info->output_arg = 0; |
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} |
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if (args_info->output_orig) |
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{ |
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free (args_info->output_orig); /* free previous argument */ |
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args_info->output_orig = 0; |
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} |
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if (args_info->latticeCnst_orig) |
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{ |
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free (args_info->latticeCnst_orig); /* free previous argument */ |
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args_info->latticeCnst_orig = 0; |
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} |
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if (args_info->radius_orig) |
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{ |
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free (args_info->radius_orig); /* free previous argument */ |
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args_info->radius_orig = 0; |
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} |
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if (args_info->ShellRadius_arg) |
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{ |
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for (i = 0; i < args_info->ShellRadius_given; ++i) |
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{ |
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if (args_info->ShellRadius_orig [i]) |
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{ |
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free (args_info->ShellRadius_orig [i]); /* free previous argument */ |
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args_info->ShellRadius_orig [i] = 0; |
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} |
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} |
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free (args_info->ShellRadius_arg); /* free previous argument */ |
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args_info->ShellRadius_arg = 0; |
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free (args_info->ShellRadius_orig); /* free previous argument */ |
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args_info->ShellRadius_orig = 0; |
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} |
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if (args_info->molFraction_arg) |
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{ |
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for (i = 0; i < args_info->molFraction_given; ++i) |
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{ |
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if (args_info->molFraction_orig [i]) |
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{ |
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free (args_info->molFraction_orig [i]); /* free previous argument */ |
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args_info->molFraction_orig [i] = 0; |
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} |
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} |
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free (args_info->molFraction_arg); /* free previous argument */ |
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args_info->molFraction_arg = 0; |
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free (args_info->molFraction_orig); /* free previous argument */ |
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args_info->molFraction_orig = 0; |
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} |
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if (args_info->vacancyPCT_orig) |
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{ |
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free (args_info->vacancyPCT_orig); /* free previous argument */ |
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args_info->vacancyPCT_orig = 0; |
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} |
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if (args_info->vacancyRadius_arg) |
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{ |
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for (i = 0; i < args_info->vacancyRadius_given; ++i) |
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{ |
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if (args_info->vacancyRadius_orig [i]) |
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{ |
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free (args_info->vacancyRadius_orig [i]); /* free previous argument */ |
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args_info->vacancyRadius_orig [i] = 0; |
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} |
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} |
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free (args_info->vacancyRadius_arg); /* free previous argument */ |
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args_info->vacancyRadius_arg = 0; |
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free (args_info->vacancyRadius_orig); /* free previous argument */ |
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args_info->vacancyRadius_orig = 0; |
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} |
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for (i = 0; i < args_info->inputs_num; ++i) |
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free (args_info->inputs [i]); |
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if (args_info->inputs_num) |
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free (args_info->inputs); |
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clear_given (args_info); |
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} |
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int |
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cmdline_parser_file_save(const char *filename, struct gengetopt_args_info *args_info) |
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{ |
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FILE *outfile; |
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int i = 0; |
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outfile = fopen(filename, "w"); |
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if (!outfile) |
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{ |
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fprintf (stderr, "%s: cannot open file for writing: %s\n", CMDLINE_PARSER_PACKAGE, filename); |
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return EXIT_FAILURE; |
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} |
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if (args_info->help_given) { |
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fprintf(outfile, "%s\n", "help"); |
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} |
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if (args_info->version_given) { |
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fprintf(outfile, "%s\n", "version"); |
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} |
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if (args_info->output_given) { |
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if (args_info->output_orig) { |
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fprintf(outfile, "%s=\"%s\"\n", "output", args_info->output_orig); |
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} else { |
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fprintf(outfile, "%s\n", "output"); |
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} |
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} |
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if (args_info->latticeCnst_given) { |
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if (args_info->latticeCnst_orig) { |
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fprintf(outfile, "%s=\"%s\"\n", "latticeCnst", args_info->latticeCnst_orig); |
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} else { |
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fprintf(outfile, "%s\n", "latticeCnst"); |
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} |
242 |
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} |
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if (args_info->radius_given) { |
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if (args_info->radius_orig) { |
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fprintf(outfile, "%s=\"%s\"\n", "radius", args_info->radius_orig); |
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} else { |
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fprintf(outfile, "%s\n", "radius"); |
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} |
249 |
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} |
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if (args_info->ShellRadius_orig) |
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{ |
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for (i = 0; i < args_info->ShellRadius_given; ++i) |
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{ |
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if (args_info->ShellRadius_orig [i]) |
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{ |
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fprintf(outfile, "%s=\"%s\"\n", "ShellRadius", args_info->ShellRadius_orig [i]); |
257 |
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} |
258 |
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} |
259 |
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} |
260 |
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if (args_info->molFraction_orig) |
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{ |
262 |
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for (i = 0; i < args_info->molFraction_given; ++i) |
263 |
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{ |
264 |
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if (args_info->molFraction_orig [i]) |
265 |
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{ |
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fprintf(outfile, "%s=\"%s\"\n", "molFraction", args_info->molFraction_orig [i]); |
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} |
268 |
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} |
269 |
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} |
270 |
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if (args_info->vacancyPCT_given) { |
271 |
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if (args_info->vacancyPCT_orig) { |
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fprintf(outfile, "%s=\"%s\"\n", "vacancyPCT", args_info->vacancyPCT_orig); |
273 |
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} else { |
274 |
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fprintf(outfile, "%s\n", "vacancyPCT"); |
275 |
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} |
276 |
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} |
277 |
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if (args_info->vacancyRadius_orig) |
278 |
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{ |
279 |
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for (i = 0; i < args_info->vacancyRadius_given; ++i) |
280 |
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{ |
281 |
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if (args_info->vacancyRadius_orig [i]) |
282 |
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{ |
283 |
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fprintf(outfile, "%s=\"%s\"\n", "vacancyRadius", args_info->vacancyRadius_orig [i]); |
284 |
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} |
285 |
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} |
286 |
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} |
287 |
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288 |
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fclose (outfile); |
289 |
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290 |
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i = EXIT_SUCCESS; |
291 |
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return i; |
292 |
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} |
293 |
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294 |
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void |
295 |
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cmdline_parser_free (struct gengetopt_args_info *args_info) |
296 |
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{ |
297 |
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cmdline_parser_release (args_info); |
298 |
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} |
299 |
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300 |
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/* gengetopt_strdup() */ |
302 |
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/* strdup.c replacement of strdup, which is not standard */ |
303 |
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char * |
304 |
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gengetopt_strdup (const char *s) |
305 |
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{ |
306 |
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char *result = NULL; |
307 |
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if (!s) |
308 |
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return result; |
309 |
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310 |
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result = (char*)malloc(strlen(s) + 1); |
311 |
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if (result == (char*)0) |
312 |
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return (char*)0; |
313 |
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strcpy(result, s); |
314 |
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return result; |
315 |
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} |
316 |
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317 |
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static char * |
318 |
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get_multiple_arg_token(const char *arg) |
319 |
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{ |
320 |
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char *tok, *ret; |
321 |
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size_t len; |
322 |
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323 |
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if (!arg) |
324 |
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return NULL; |
325 |
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326 |
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tok = strchr (arg, ','); |
327 |
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328 |
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if (tok) |
329 |
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len = (size_t)(tok - arg + 1); |
330 |
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else |
331 |
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len = strlen (arg) + 1; |
332 |
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333 |
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ret = (char *) malloc (len); |
334 |
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strncpy (ret, arg, len-1); |
335 |
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ret[len-1] = '\0'; |
336 |
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337 |
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return ret; |
338 |
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} |
339 |
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|
340 |
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static char * |
341 |
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get_multiple_arg_token_next(const char *arg) |
342 |
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{ |
343 |
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char *tok; |
344 |
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345 |
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if (!arg) |
346 |
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return NULL; |
347 |
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348 |
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tok = strchr (arg, ','); |
349 |
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350 |
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if (! tok || strlen(tok) == 1) |
351 |
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return 0; |
352 |
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353 |
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return tok+1; |
354 |
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} |
355 |
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356 |
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int |
357 |
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cmdline_parser (int argc, char * const *argv, struct gengetopt_args_info *args_info) |
358 |
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{ |
359 |
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return cmdline_parser2 (argc, argv, args_info, 0, 1, 1); |
360 |
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} |
361 |
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362 |
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int |
363 |
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cmdline_parser2 (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required) |
364 |
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{ |
365 |
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int result; |
366 |
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367 |
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result = cmdline_parser_internal (argc, argv, args_info, override, initialize, check_required, NULL); |
368 |
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369 |
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if (result == EXIT_FAILURE) |
370 |
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{ |
371 |
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cmdline_parser_free (args_info); |
372 |
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exit (EXIT_FAILURE); |
373 |
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} |
374 |
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375 |
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return result; |
376 |
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} |
377 |
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378 |
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int |
379 |
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cmdline_parser_required (struct gengetopt_args_info *args_info, const char *prog_name) |
380 |
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{ |
381 |
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int result = EXIT_SUCCESS; |
382 |
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|
383 |
|
|
if (cmdline_parser_required2(args_info, prog_name, NULL) > 0) |
384 |
|
|
result = EXIT_FAILURE; |
385 |
|
|
|
386 |
|
|
if (result == EXIT_FAILURE) |
387 |
|
|
{ |
388 |
|
|
cmdline_parser_free (args_info); |
389 |
|
|
exit (EXIT_FAILURE); |
390 |
|
|
} |
391 |
|
|
|
392 |
|
|
return result; |
393 |
|
|
} |
394 |
|
|
|
395 |
|
|
int |
396 |
|
|
cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error) |
397 |
|
|
{ |
398 |
|
|
int error = 0; |
399 |
|
|
|
400 |
|
|
if (! args_info->latticeCnst_given) |
401 |
|
|
{ |
402 |
|
|
fprintf (stderr, "%s: '--latticeCnst' option required%s\n", prog_name, (additional_error ? additional_error : "")); |
403 |
|
|
error = 1; |
404 |
|
|
} |
405 |
|
|
if (! args_info->radius_given) |
406 |
|
|
{ |
407 |
|
|
fprintf (stderr, "%s: '--radius' option required%s\n", prog_name, (additional_error ? additional_error : "")); |
408 |
|
|
error = 1; |
409 |
|
|
} |
410 |
|
|
|
411 |
|
|
return error; |
412 |
|
|
} |
413 |
|
|
|
414 |
|
|
int |
415 |
|
|
cmdline_parser_internal (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required, const char *additional_error) |
416 |
|
|
{ |
417 |
|
|
int c; /* Character of the parsed option. */ |
418 |
|
|
char *multi_token, *multi_next; /* for multiple options */ |
419 |
|
|
|
420 |
|
|
int i; /* Counter */ |
421 |
|
|
|
422 |
|
|
struct ShellRadius_list * ShellRadius_list = NULL,* ShellRadius_new = NULL; |
423 |
|
|
struct molFraction_list * molFraction_list = NULL,* molFraction_new = NULL; |
424 |
|
|
struct vacancyRadius_list * vacancyRadius_list = NULL,* vacancyRadius_new = NULL; |
425 |
|
|
int error = 0; |
426 |
|
|
struct gengetopt_args_info local_args_info; |
427 |
|
|
|
428 |
|
|
if (initialize) |
429 |
|
|
cmdline_parser_init (args_info); |
430 |
|
|
|
431 |
|
|
cmdline_parser_init (&local_args_info); |
432 |
|
|
|
433 |
|
|
optarg = 0; |
434 |
|
|
optind = 1; |
435 |
|
|
opterr = 1; |
436 |
|
|
optopt = '?'; |
437 |
|
|
|
438 |
|
|
while (1) |
439 |
|
|
{ |
440 |
|
|
int option_index = 0; |
441 |
|
|
char *stop_char; |
442 |
|
|
|
443 |
|
|
static struct option long_options[] = { |
444 |
|
|
{ "help", 0, NULL, 'h' }, |
445 |
|
|
{ "version", 0, NULL, 'V' }, |
446 |
|
|
{ "output", 1, NULL, 'o' }, |
447 |
|
|
{ "latticeCnst", 1, NULL, 0 }, |
448 |
|
|
{ "radius", 1, NULL, 0 }, |
449 |
|
|
{ "ShellRadius", 1, NULL, 0 }, |
450 |
|
|
{ "molFraction", 1, NULL, 0 }, |
451 |
|
|
{ "vacancyPCT", 1, NULL, 0 }, |
452 |
|
|
{ "vacancyRadius", 1, NULL, 0 }, |
453 |
|
|
{ NULL, 0, NULL, 0 } |
454 |
|
|
}; |
455 |
|
|
|
456 |
|
|
stop_char = 0; |
457 |
|
|
c = getopt_long (argc, argv, "hVo:", long_options, &option_index); |
458 |
|
|
|
459 |
|
|
if (c == -1) break; /* Exit from `while (1)' loop. */ |
460 |
|
|
|
461 |
|
|
switch (c) |
462 |
|
|
{ |
463 |
|
|
case 'h': /* Print help and exit. */ |
464 |
|
|
cmdline_parser_print_help (); |
465 |
chuckv |
3044 |
cmdline_parser_free (&local_args_info); |
466 |
chuckv |
2352 |
exit (EXIT_SUCCESS); |
467 |
|
|
|
468 |
|
|
case 'V': /* Print version and exit. */ |
469 |
|
|
cmdline_parser_print_version (); |
470 |
chuckv |
3044 |
cmdline_parser_free (&local_args_info); |
471 |
chuckv |
2352 |
exit (EXIT_SUCCESS); |
472 |
|
|
|
473 |
|
|
case 'o': /* Output file name. */ |
474 |
|
|
if (local_args_info.output_given) |
475 |
|
|
{ |
476 |
|
|
fprintf (stderr, "%s: `--output' (`-o') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
477 |
|
|
goto failure; |
478 |
|
|
} |
479 |
|
|
if (args_info->output_given && ! override) |
480 |
|
|
continue; |
481 |
|
|
local_args_info.output_given = 1; |
482 |
|
|
args_info->output_given = 1; |
483 |
|
|
if (args_info->output_arg) |
484 |
|
|
free (args_info->output_arg); /* free previous string */ |
485 |
|
|
args_info->output_arg = gengetopt_strdup (optarg); |
486 |
chuckv |
3044 |
if (args_info->output_orig) |
487 |
|
|
free (args_info->output_orig); /* free previous string */ |
488 |
|
|
args_info->output_orig = gengetopt_strdup (optarg); |
489 |
chuckv |
2352 |
break; |
490 |
|
|
|
491 |
|
|
|
492 |
|
|
case 0: /* Long option with no short option */ |
493 |
|
|
/* Lattice spacing in Angstroms for cubic lattice.. */ |
494 |
chuckv |
3044 |
if (strcmp (long_options[option_index].name, "latticeCnst") == 0) |
495 |
chuckv |
2352 |
{ |
496 |
|
|
if (local_args_info.latticeCnst_given) |
497 |
|
|
{ |
498 |
|
|
fprintf (stderr, "%s: `--latticeCnst' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
499 |
|
|
goto failure; |
500 |
|
|
} |
501 |
|
|
if (args_info->latticeCnst_given && ! override) |
502 |
|
|
continue; |
503 |
|
|
local_args_info.latticeCnst_given = 1; |
504 |
|
|
args_info->latticeCnst_given = 1; |
505 |
chuckv |
3044 |
args_info->latticeCnst_arg = strtod (optarg, &stop_char); |
506 |
|
|
if (!(stop_char && *stop_char == '\0')) { |
507 |
|
|
fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
508 |
|
|
goto failure; |
509 |
|
|
} |
510 |
|
|
if (args_info->latticeCnst_orig) |
511 |
|
|
free (args_info->latticeCnst_orig); /* free previous string */ |
512 |
|
|
args_info->latticeCnst_orig = gengetopt_strdup (optarg); |
513 |
chuckv |
2352 |
} |
514 |
|
|
/* Nanoparticle radius in Angstroms. */ |
515 |
|
|
else if (strcmp (long_options[option_index].name, "radius") == 0) |
516 |
|
|
{ |
517 |
|
|
if (local_args_info.radius_given) |
518 |
|
|
{ |
519 |
|
|
fprintf (stderr, "%s: `--radius' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
520 |
|
|
goto failure; |
521 |
|
|
} |
522 |
|
|
if (args_info->radius_given && ! override) |
523 |
|
|
continue; |
524 |
|
|
local_args_info.radius_given = 1; |
525 |
|
|
args_info->radius_given = 1; |
526 |
chuckv |
3044 |
args_info->radius_arg = strtod (optarg, &stop_char); |
527 |
|
|
if (!(stop_char && *stop_char == '\0')) { |
528 |
|
|
fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
529 |
|
|
goto failure; |
530 |
|
|
} |
531 |
|
|
if (args_info->radius_orig) |
532 |
|
|
free (args_info->radius_orig); /* free previous string */ |
533 |
|
|
args_info->radius_orig = gengetopt_strdup (optarg); |
534 |
chuckv |
2352 |
} |
535 |
|
|
/* Radius from the center of the particle to start a new shell in multi-component core-shell particle. Specified for each component > 1 in md file.. */ |
536 |
|
|
else if (strcmp (long_options[option_index].name, "ShellRadius") == 0) |
537 |
|
|
{ |
538 |
|
|
local_args_info.ShellRadius_given++; |
539 |
|
|
|
540 |
|
|
multi_token = get_multiple_arg_token(optarg); |
541 |
|
|
multi_next = get_multiple_arg_token_next (optarg); |
542 |
|
|
|
543 |
|
|
while (1) |
544 |
|
|
{ |
545 |
|
|
ShellRadius_new = (struct ShellRadius_list *) malloc (sizeof (struct ShellRadius_list)); |
546 |
|
|
ShellRadius_new->next = ShellRadius_list; |
547 |
|
|
ShellRadius_list = ShellRadius_new; |
548 |
chuckv |
3044 |
ShellRadius_new->ShellRadius_arg = strtod (multi_token, &stop_char); |
549 |
|
|
if (!(stop_char && *stop_char == '\0')) { |
550 |
|
|
fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], multi_token); |
551 |
|
|
goto failure; |
552 |
|
|
} |
553 |
|
|
ShellRadius_new->ShellRadius_orig = multi_token; |
554 |
chuckv |
2352 |
|
555 |
|
|
if (multi_next) |
556 |
|
|
{ |
557 |
|
|
multi_token = get_multiple_arg_token(multi_next); |
558 |
|
|
multi_next = get_multiple_arg_token_next (multi_next); |
559 |
|
|
local_args_info.ShellRadius_given++; |
560 |
|
|
} |
561 |
|
|
else |
562 |
|
|
break; |
563 |
|
|
} |
564 |
|
|
break; |
565 |
|
|
} |
566 |
|
|
/* (Default) Builds a multi-component random mixed nanoparticle. Mole Fraction must be specified for each componet > 1 in MD file.. */ |
567 |
|
|
else if (strcmp (long_options[option_index].name, "molFraction") == 0) |
568 |
|
|
{ |
569 |
|
|
local_args_info.molFraction_given++; |
570 |
|
|
|
571 |
|
|
multi_token = get_multiple_arg_token(optarg); |
572 |
|
|
multi_next = get_multiple_arg_token_next (optarg); |
573 |
|
|
|
574 |
|
|
while (1) |
575 |
|
|
{ |
576 |
|
|
molFraction_new = (struct molFraction_list *) malloc (sizeof (struct molFraction_list)); |
577 |
|
|
molFraction_new->next = molFraction_list; |
578 |
|
|
molFraction_list = molFraction_new; |
579 |
chuckv |
3044 |
molFraction_new->molFraction_arg = strtod (multi_token, &stop_char); |
580 |
|
|
if (!(stop_char && *stop_char == '\0')) { |
581 |
|
|
fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], multi_token); |
582 |
|
|
goto failure; |
583 |
|
|
} |
584 |
|
|
molFraction_new->molFraction_orig = multi_token; |
585 |
chuckv |
2352 |
|
586 |
|
|
if (multi_next) |
587 |
|
|
{ |
588 |
|
|
multi_token = get_multiple_arg_token(multi_next); |
589 |
|
|
multi_next = get_multiple_arg_token_next (multi_next); |
590 |
|
|
local_args_info.molFraction_given++; |
591 |
|
|
} |
592 |
|
|
else |
593 |
|
|
break; |
594 |
|
|
} |
595 |
|
|
break; |
596 |
|
|
} |
597 |
|
|
/* Percentage of vacancies to build. */ |
598 |
|
|
else if (strcmp (long_options[option_index].name, "vacancyPCT") == 0) |
599 |
|
|
{ |
600 |
|
|
if (local_args_info.vacancyPCT_given) |
601 |
|
|
{ |
602 |
|
|
fprintf (stderr, "%s: `--vacancyPCT' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
603 |
|
|
goto failure; |
604 |
|
|
} |
605 |
|
|
if (args_info->vacancyPCT_given && ! override) |
606 |
|
|
continue; |
607 |
|
|
local_args_info.vacancyPCT_given = 1; |
608 |
|
|
args_info->vacancyPCT_given = 1; |
609 |
chuckv |
3044 |
args_info->vacancyPCT_arg = strtod (optarg, &stop_char); |
610 |
|
|
if (!(stop_char && *stop_char == '\0')) { |
611 |
|
|
fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
612 |
|
|
goto failure; |
613 |
|
|
} |
614 |
|
|
if (args_info->vacancyPCT_orig) |
615 |
|
|
free (args_info->vacancyPCT_orig); /* free previous string */ |
616 |
|
|
args_info->vacancyPCT_orig = gengetopt_strdup (optarg); |
617 |
chuckv |
2352 |
} |
618 |
|
|
/* Radius arround core-shell where vacancies should be located.. */ |
619 |
|
|
else if (strcmp (long_options[option_index].name, "vacancyRadius") == 0) |
620 |
|
|
{ |
621 |
|
|
local_args_info.vacancyRadius_given++; |
622 |
|
|
|
623 |
|
|
multi_token = get_multiple_arg_token(optarg); |
624 |
|
|
multi_next = get_multiple_arg_token_next (optarg); |
625 |
|
|
|
626 |
|
|
while (1) |
627 |
|
|
{ |
628 |
|
|
vacancyRadius_new = (struct vacancyRadius_list *) malloc (sizeof (struct vacancyRadius_list)); |
629 |
|
|
vacancyRadius_new->next = vacancyRadius_list; |
630 |
|
|
vacancyRadius_list = vacancyRadius_new; |
631 |
chuckv |
3044 |
vacancyRadius_new->vacancyRadius_arg = strtod (multi_token, &stop_char); |
632 |
|
|
if (!(stop_char && *stop_char == '\0')) { |
633 |
|
|
fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], multi_token); |
634 |
|
|
goto failure; |
635 |
|
|
} |
636 |
|
|
vacancyRadius_new->vacancyRadius_orig = multi_token; |
637 |
chuckv |
2352 |
|
638 |
|
|
if (multi_next) |
639 |
|
|
{ |
640 |
|
|
multi_token = get_multiple_arg_token(multi_next); |
641 |
|
|
multi_next = get_multiple_arg_token_next (multi_next); |
642 |
|
|
local_args_info.vacancyRadius_given++; |
643 |
|
|
} |
644 |
|
|
else |
645 |
|
|
break; |
646 |
|
|
} |
647 |
|
|
break; |
648 |
|
|
} |
649 |
|
|
|
650 |
|
|
break; |
651 |
|
|
case '?': /* Invalid option. */ |
652 |
|
|
/* `getopt_long' already printed an error message. */ |
653 |
|
|
goto failure; |
654 |
|
|
|
655 |
|
|
default: /* bug: option not considered. */ |
656 |
|
|
fprintf (stderr, "%s: option unknown: %c%s\n", CMDLINE_PARSER_PACKAGE, c, (additional_error ? additional_error : "")); |
657 |
|
|
abort (); |
658 |
|
|
} /* switch */ |
659 |
|
|
} /* while */ |
660 |
|
|
|
661 |
|
|
|
662 |
|
|
if (local_args_info.ShellRadius_given && ShellRadius_list) |
663 |
|
|
{ |
664 |
|
|
struct ShellRadius_list *tmp; |
665 |
|
|
args_info->ShellRadius_arg = (double *) realloc (args_info->ShellRadius_arg, (args_info->ShellRadius_given + local_args_info.ShellRadius_given) * sizeof (double)); |
666 |
chuckv |
3044 |
args_info->ShellRadius_orig = (char **) realloc (args_info->ShellRadius_orig, (args_info->ShellRadius_given + local_args_info.ShellRadius_given) * sizeof (char *)); |
667 |
chuckv |
2352 |
for (i = (local_args_info.ShellRadius_given - 1); i >= 0; --i) |
668 |
|
|
{ |
669 |
|
|
tmp = ShellRadius_list; |
670 |
|
|
args_info->ShellRadius_arg [i + args_info->ShellRadius_given] = ShellRadius_list->ShellRadius_arg; |
671 |
chuckv |
3044 |
args_info->ShellRadius_orig [i + args_info->ShellRadius_given] = ShellRadius_list->ShellRadius_orig; |
672 |
chuckv |
2352 |
ShellRadius_list = ShellRadius_list->next; |
673 |
|
|
free (tmp); |
674 |
|
|
} |
675 |
|
|
} |
676 |
|
|
|
677 |
|
|
if (local_args_info.molFraction_given && molFraction_list) |
678 |
|
|
{ |
679 |
|
|
struct molFraction_list *tmp; |
680 |
|
|
args_info->molFraction_arg = (double *) realloc (args_info->molFraction_arg, (args_info->molFraction_given + local_args_info.molFraction_given) * sizeof (double)); |
681 |
chuckv |
3044 |
args_info->molFraction_orig = (char **) realloc (args_info->molFraction_orig, (args_info->molFraction_given + local_args_info.molFraction_given) * sizeof (char *)); |
682 |
chuckv |
2352 |
for (i = (local_args_info.molFraction_given - 1); i >= 0; --i) |
683 |
|
|
{ |
684 |
|
|
tmp = molFraction_list; |
685 |
|
|
args_info->molFraction_arg [i + args_info->molFraction_given] = molFraction_list->molFraction_arg; |
686 |
chuckv |
3044 |
args_info->molFraction_orig [i + args_info->molFraction_given] = molFraction_list->molFraction_orig; |
687 |
chuckv |
2352 |
molFraction_list = molFraction_list->next; |
688 |
|
|
free (tmp); |
689 |
|
|
} |
690 |
|
|
} |
691 |
|
|
|
692 |
|
|
if (local_args_info.vacancyRadius_given && vacancyRadius_list) |
693 |
|
|
{ |
694 |
|
|
struct vacancyRadius_list *tmp; |
695 |
|
|
args_info->vacancyRadius_arg = (double *) realloc (args_info->vacancyRadius_arg, (args_info->vacancyRadius_given + local_args_info.vacancyRadius_given) * sizeof (double)); |
696 |
chuckv |
3044 |
args_info->vacancyRadius_orig = (char **) realloc (args_info->vacancyRadius_orig, (args_info->vacancyRadius_given + local_args_info.vacancyRadius_given) * sizeof (char *)); |
697 |
chuckv |
2352 |
for (i = (local_args_info.vacancyRadius_given - 1); i >= 0; --i) |
698 |
|
|
{ |
699 |
|
|
tmp = vacancyRadius_list; |
700 |
|
|
args_info->vacancyRadius_arg [i + args_info->vacancyRadius_given] = vacancyRadius_list->vacancyRadius_arg; |
701 |
chuckv |
3044 |
args_info->vacancyRadius_orig [i + args_info->vacancyRadius_given] = vacancyRadius_list->vacancyRadius_orig; |
702 |
chuckv |
2352 |
vacancyRadius_list = vacancyRadius_list->next; |
703 |
|
|
free (tmp); |
704 |
|
|
} |
705 |
|
|
} |
706 |
|
|
|
707 |
|
|
|
708 |
|
|
args_info->ShellRadius_given += local_args_info.ShellRadius_given; |
709 |
|
|
local_args_info.ShellRadius_given = 0; |
710 |
|
|
args_info->molFraction_given += local_args_info.molFraction_given; |
711 |
|
|
local_args_info.molFraction_given = 0; |
712 |
|
|
args_info->vacancyRadius_given += local_args_info.vacancyRadius_given; |
713 |
|
|
local_args_info.vacancyRadius_given = 0; |
714 |
|
|
|
715 |
|
|
if (check_required) |
716 |
|
|
{ |
717 |
|
|
error += cmdline_parser_required2 (args_info, argv[0], additional_error); |
718 |
|
|
} |
719 |
|
|
|
720 |
chuckv |
3044 |
cmdline_parser_release (&local_args_info); |
721 |
chuckv |
2352 |
|
722 |
|
|
if ( error ) |
723 |
|
|
return (EXIT_FAILURE); |
724 |
|
|
|
725 |
|
|
if (optind < argc) |
726 |
|
|
{ |
727 |
|
|
int i = 0 ; |
728 |
|
|
|
729 |
|
|
args_info->inputs_num = argc - optind ; |
730 |
|
|
args_info->inputs = |
731 |
|
|
(char **)(malloc ((args_info->inputs_num)*sizeof(char *))) ; |
732 |
|
|
while (optind < argc) |
733 |
|
|
args_info->inputs[ i++ ] = gengetopt_strdup (argv[optind++]) ; |
734 |
|
|
} |
735 |
|
|
|
736 |
|
|
return 0; |
737 |
|
|
|
738 |
|
|
failure: |
739 |
|
|
if (ShellRadius_list) |
740 |
|
|
{ |
741 |
|
|
struct ShellRadius_list *tmp; |
742 |
|
|
while (ShellRadius_list) |
743 |
|
|
{ |
744 |
|
|
tmp = ShellRadius_list; |
745 |
chuckv |
3044 |
free (ShellRadius_list->ShellRadius_orig); |
746 |
chuckv |
2352 |
ShellRadius_list = ShellRadius_list->next; |
747 |
|
|
free (tmp); |
748 |
|
|
} |
749 |
|
|
} |
750 |
|
|
if (molFraction_list) |
751 |
|
|
{ |
752 |
|
|
struct molFraction_list *tmp; |
753 |
|
|
while (molFraction_list) |
754 |
|
|
{ |
755 |
|
|
tmp = molFraction_list; |
756 |
chuckv |
3044 |
free (molFraction_list->molFraction_orig); |
757 |
chuckv |
2352 |
molFraction_list = molFraction_list->next; |
758 |
|
|
free (tmp); |
759 |
|
|
} |
760 |
|
|
} |
761 |
|
|
if (vacancyRadius_list) |
762 |
|
|
{ |
763 |
|
|
struct vacancyRadius_list *tmp; |
764 |
|
|
while (vacancyRadius_list) |
765 |
|
|
{ |
766 |
|
|
tmp = vacancyRadius_list; |
767 |
chuckv |
3044 |
free (vacancyRadius_list->vacancyRadius_orig); |
768 |
chuckv |
2352 |
vacancyRadius_list = vacancyRadius_list->next; |
769 |
|
|
free (tmp); |
770 |
|
|
} |
771 |
|
|
} |
772 |
|
|
|
773 |
chuckv |
3044 |
cmdline_parser_release (&local_args_info); |
774 |
chuckv |
2352 |
return (EXIT_FAILURE); |
775 |
|
|
} |