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/* |
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File autogenerated by gengetopt version 2.13 |
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File autogenerated by gengetopt version 2.22.4 |
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generated with the following command: |
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gengetopt -u -F nanoparticleBuilderCmd |
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gengetopt -F nanoparticleBuilderCmd -u |
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|
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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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#include <stdlib.h> |
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#include <string.h> |
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|
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#include "getopt.h" |
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#ifndef FIX_UNUSED |
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#define FIX_UNUSED(X) (void) (X) /* avoid warnings for unused params */ |
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#endif |
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|
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#ifdef WIN32 |
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#include "utils/wingetopt.h" |
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#else |
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#include <getopt.h> |
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#endif |
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|
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#include "nanoparticleBuilderCmd.h" |
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|
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const char *gengetopt_args_info_purpose = "Builds spherical random or core-shell nanoparticles and outputs an OpenMD \nstartup file"; |
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|
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const char *gengetopt_args_info_usage = "Usage: nanoparticleBuilder [OPTIONS]... [FILES]..."; |
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|
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const char *gengetopt_args_info_description = ""; |
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|
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const char *gengetopt_args_info_help[] = { |
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" -h, --help Print help and exit", |
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" -V, --version Print version and exit", |
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" -o, --output=STRING Output file name", |
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" --latticeConstant=DOUBLE Lattice spacing in Angstroms for cubic lattice.", |
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" --radius=DOUBLE Nanoparticle radius in Angstroms", |
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" --shellRadius=DOUBLE Radius containing within it only molecules of a \n specific component. Specified for each \n component > 1 in the template file.", |
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" --molFraction=DOUBLE Builds a multi-component random alloy \n nanoparticle. A mole Fraction must be \n specified for each component > 1 in the \n template file.", |
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" --vacancyPercent=DOUBLE Percentage of atoms to remove from within \n vacancy range", |
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" --vacancyInnerRadius=DOUBLE\n Radius arround core-shell where vacancies \n should be located.", |
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" --vacancyOuterRadius=DOUBLE\n Radius arround core-shell where vacancies \n should be located.", |
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0 |
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}; |
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|
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typedef enum {ARG_NO |
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, ARG_STRING |
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, ARG_DOUBLE |
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} cmdline_parser_arg_type; |
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|
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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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|
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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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cmdline_parser_internal (int argc, char **argv, struct gengetopt_args_info *args_info, |
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struct cmdline_parser_params *params, const char *additional_error); |
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|
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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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|
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struct ShellRadius_list |
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{ |
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double ShellRadius_arg; |
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struct ShellRadius_list * next; |
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}; |
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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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struct molFraction_list * next; |
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}; |
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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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struct vacancyRadius_list * next; |
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}; |
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|
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static char * |
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gengetopt_strdup (const char *s); |
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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->latticetype_given = 0 ; |
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args_info->latticeCnst_given = 0 ; |
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args_info->latticeConstant_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->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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args_info->vacancyPercent_given = 0 ; |
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args_info->vacancyInnerRadius_given = 0 ; |
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args_info->vacancyOuterRadius_given = 0 ; |
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} |
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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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FIX_UNUSED (args_info); |
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args_info->output_arg = NULL; |
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args_info->latticetype_arg = gengetopt_strdup ("fcc"); |
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args_info->ShellRadius_arg = NULL; |
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args_info->output_orig = NULL; |
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args_info->latticeConstant_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->vacancyRadius_arg = NULL; |
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args_info->molFraction_orig = NULL; |
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args_info->vacancyPercent_orig = NULL; |
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args_info->vacancyInnerRadius_orig = NULL; |
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args_info->vacancyOuterRadius_orig = NULL; |
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|
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} |
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|
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static |
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void init_args_info(struct gengetopt_args_info *args_info) |
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{ |
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|
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|
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args_info->help_help = gengetopt_args_info_help[0] ; |
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args_info->version_help = gengetopt_args_info_help[1] ; |
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args_info->output_help = gengetopt_args_info_help[2] ; |
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args_info->latticeConstant_help = gengetopt_args_info_help[3] ; |
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args_info->radius_help = gengetopt_args_info_help[4] ; |
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args_info->shellRadius_help = gengetopt_args_info_help[5] ; |
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args_info->shellRadius_min = 0; |
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args_info->shellRadius_max = 0; |
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args_info->molFraction_help = gengetopt_args_info_help[6] ; |
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args_info->molFraction_min = 0; |
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args_info->molFraction_max = 0; |
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args_info->vacancyPercent_help = gengetopt_args_info_help[7] ; |
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args_info->vacancyInnerRadius_help = gengetopt_args_info_help[8] ; |
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args_info->vacancyOuterRadius_help = gengetopt_args_info_help[9] ; |
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|
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} |
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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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printf ("%s %s\n", |
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(strlen(CMDLINE_PARSER_PACKAGE_NAME) ? CMDLINE_PARSER_PACKAGE_NAME : CMDLINE_PARSER_PACKAGE), |
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CMDLINE_PARSER_VERSION); |
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} |
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|
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static void print_help_common(void) { |
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cmdline_parser_print_version (); |
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|
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if (strlen(gengetopt_args_info_purpose) > 0) |
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printf("\n%s\n", gengetopt_args_info_purpose); |
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|
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if (strlen(gengetopt_args_info_usage) > 0) |
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printf("\n%s\n", gengetopt_args_info_usage); |
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|
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printf("\n"); |
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|
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if (strlen(gengetopt_args_info_description) > 0) |
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printf("%s\n\n", gengetopt_args_info_description); |
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} |
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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"," --latticetype=STRING Lattice type string. Valid types are fcc,hcp,bcc. \n (default=`fcc')"); |
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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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int i = 0; |
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print_help_common(); |
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while (gengetopt_args_info_help[i]) |
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printf("%s\n", gengetopt_args_info_help[i++]); |
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} |
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|
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void |
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{ |
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clear_given (args_info); |
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clear_args (args_info); |
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init_args_info (args_info); |
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|
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args_info->inputs = NULL; |
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args_info->inputs = 0; |
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args_info->inputs_num = 0; |
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} |
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|
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void |
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cmdline_parser_free (struct gengetopt_args_info *args_info) |
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cmdline_parser_params_init(struct cmdline_parser_params *params) |
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{ |
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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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if (params) |
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{ |
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params->override = 0; |
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params->initialize = 1; |
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params->check_required = 1; |
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params->check_ambiguity = 0; |
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params->print_errors = 1; |
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} |
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if (args_info->latticetype_arg) |
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} |
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|
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struct cmdline_parser_params * |
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cmdline_parser_params_create(void) |
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{ |
186 |
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struct cmdline_parser_params *params = |
187 |
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(struct cmdline_parser_params *)malloc(sizeof(struct cmdline_parser_params)); |
188 |
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cmdline_parser_params_init(params); |
189 |
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return params; |
190 |
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} |
191 |
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|
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static void |
193 |
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free_string_field (char **s) |
194 |
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{ |
195 |
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if (*s) |
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{ |
197 |
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free (args_info->latticetype_arg); /* free previous argument */ |
198 |
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args_info->latticetype_arg = 0; |
197 |
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free (*s); |
198 |
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*s = 0; |
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} |
200 |
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if (args_info->ShellRadius_arg) |
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{ |
202 |
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free (args_info->ShellRadius_arg); /* free previous argument */ |
203 |
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args_info->ShellRadius_arg = 0; |
204 |
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} |
205 |
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if (args_info->molFraction_arg) |
206 |
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{ |
207 |
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free (args_info->molFraction_arg); /* free previous argument */ |
208 |
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args_info->molFraction_arg = 0; |
209 |
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} |
210 |
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if (args_info->vacancyRadius_arg) |
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{ |
212 |
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free (args_info->vacancyRadius_arg); /* free previous argument */ |
213 |
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args_info->vacancyRadius_arg = 0; |
214 |
< |
} |
200 |
> |
} |
201 |
> |
|
202 |
> |
/** @brief generic value variable */ |
203 |
> |
union generic_value { |
204 |
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double double_arg; |
205 |
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char *string_arg; |
206 |
> |
const char *default_string_arg; |
207 |
> |
}; |
208 |
> |
|
209 |
> |
/** @brief holds temporary values for multiple options */ |
210 |
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struct generic_list |
211 |
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{ |
212 |
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union generic_value arg; |
213 |
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char *orig; |
214 |
> |
struct generic_list *next; |
215 |
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}; |
216 |
> |
|
217 |
> |
/** |
218 |
> |
* @brief add a node at the head of the list |
219 |
> |
*/ |
220 |
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static void add_node(struct generic_list **list) { |
221 |
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struct generic_list *new_node = (struct generic_list *) malloc (sizeof (struct generic_list)); |
222 |
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new_node->next = *list; |
223 |
> |
*list = new_node; |
224 |
> |
new_node->arg.string_arg = 0; |
225 |
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new_node->orig = 0; |
226 |
> |
} |
227 |
> |
|
228 |
> |
/** |
229 |
> |
* The passed arg parameter is NOT set to 0 from this function |
230 |
> |
*/ |
231 |
> |
static void |
232 |
> |
free_multiple_field(unsigned int len, void *arg, char ***orig) |
233 |
> |
{ |
234 |
> |
unsigned int i; |
235 |
> |
if (arg) { |
236 |
> |
for (i = 0; i < len; ++i) |
237 |
> |
{ |
238 |
> |
free_string_field(&((*orig)[i])); |
239 |
> |
} |
240 |
> |
|
241 |
> |
free (arg); |
242 |
> |
free (*orig); |
243 |
> |
*orig = 0; |
244 |
> |
} |
245 |
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} |
246 |
> |
|
247 |
> |
|
248 |
> |
static void |
249 |
> |
cmdline_parser_release (struct gengetopt_args_info *args_info) |
250 |
> |
{ |
251 |
> |
unsigned int i; |
252 |
> |
free_string_field (&(args_info->output_arg)); |
253 |
> |
free_string_field (&(args_info->output_orig)); |
254 |
> |
free_string_field (&(args_info->latticeConstant_orig)); |
255 |
> |
free_string_field (&(args_info->radius_orig)); |
256 |
> |
free_multiple_field (args_info->shellRadius_given, (void *)(args_info->shellRadius_arg), &(args_info->shellRadius_orig)); |
257 |
> |
args_info->shellRadius_arg = 0; |
258 |
> |
free_multiple_field (args_info->molFraction_given, (void *)(args_info->molFraction_arg), &(args_info->molFraction_orig)); |
259 |
> |
args_info->molFraction_arg = 0; |
260 |
> |
free_string_field (&(args_info->vacancyPercent_orig)); |
261 |
> |
free_string_field (&(args_info->vacancyInnerRadius_orig)); |
262 |
> |
free_string_field (&(args_info->vacancyOuterRadius_orig)); |
263 |
|
|
264 |
+ |
|
265 |
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for (i = 0; i < args_info->inputs_num; ++i) |
266 |
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free (args_info->inputs [i]); |
267 |
< |
|
267 |
> |
|
268 |
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if (args_info->inputs_num) |
269 |
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free (args_info->inputs); |
270 |
< |
|
270 |
> |
|
271 |
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clear_given (args_info); |
272 |
|
} |
273 |
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|
274 |
< |
/* gengetopt_strdup() */ |
275 |
< |
/* strdup.c replacement of strdup, which is not standard */ |
274 |
> |
|
275 |
> |
static void |
276 |
> |
write_into_file(FILE *outfile, const char *opt, const char *arg, const char *values[]) |
277 |
> |
{ |
278 |
> |
FIX_UNUSED (values); |
279 |
> |
if (arg) { |
280 |
> |
fprintf(outfile, "%s=\"%s\"\n", opt, arg); |
281 |
> |
} else { |
282 |
> |
fprintf(outfile, "%s\n", opt); |
283 |
> |
} |
284 |
> |
} |
285 |
> |
|
286 |
> |
static void |
287 |
> |
write_multiple_into_file(FILE *outfile, int len, const char *opt, char **arg, const char *values[]) |
288 |
> |
{ |
289 |
> |
int i; |
290 |
> |
|
291 |
> |
for (i = 0; i < len; ++i) |
292 |
> |
write_into_file(outfile, opt, (arg ? arg[i] : 0), values); |
293 |
> |
} |
294 |
> |
|
295 |
> |
int |
296 |
> |
cmdline_parser_dump(FILE *outfile, struct gengetopt_args_info *args_info) |
297 |
> |
{ |
298 |
> |
int i = 0; |
299 |
> |
|
300 |
> |
if (!outfile) |
301 |
> |
{ |
302 |
> |
fprintf (stderr, "%s: cannot dump options to stream\n", CMDLINE_PARSER_PACKAGE); |
303 |
> |
return EXIT_FAILURE; |
304 |
> |
} |
305 |
> |
|
306 |
> |
if (args_info->help_given) |
307 |
> |
write_into_file(outfile, "help", 0, 0 ); |
308 |
> |
if (args_info->version_given) |
309 |
> |
write_into_file(outfile, "version", 0, 0 ); |
310 |
> |
if (args_info->output_given) |
311 |
> |
write_into_file(outfile, "output", args_info->output_orig, 0); |
312 |
> |
if (args_info->latticeConstant_given) |
313 |
> |
write_into_file(outfile, "latticeConstant", args_info->latticeConstant_orig, 0); |
314 |
> |
if (args_info->radius_given) |
315 |
> |
write_into_file(outfile, "radius", args_info->radius_orig, 0); |
316 |
> |
write_multiple_into_file(outfile, args_info->shellRadius_given, "shellRadius", args_info->shellRadius_orig, 0); |
317 |
> |
write_multiple_into_file(outfile, args_info->molFraction_given, "molFraction", args_info->molFraction_orig, 0); |
318 |
> |
if (args_info->vacancyPercent_given) |
319 |
> |
write_into_file(outfile, "vacancyPercent", args_info->vacancyPercent_orig, 0); |
320 |
> |
if (args_info->vacancyInnerRadius_given) |
321 |
> |
write_into_file(outfile, "vacancyInnerRadius", args_info->vacancyInnerRadius_orig, 0); |
322 |
> |
if (args_info->vacancyOuterRadius_given) |
323 |
> |
write_into_file(outfile, "vacancyOuterRadius", args_info->vacancyOuterRadius_orig, 0); |
324 |
> |
|
325 |
> |
|
326 |
> |
i = EXIT_SUCCESS; |
327 |
> |
return i; |
328 |
> |
} |
329 |
> |
|
330 |
> |
int |
331 |
> |
cmdline_parser_file_save(const char *filename, struct gengetopt_args_info *args_info) |
332 |
> |
{ |
333 |
> |
FILE *outfile; |
334 |
> |
int i = 0; |
335 |
> |
|
336 |
> |
outfile = fopen(filename, "w"); |
337 |
> |
|
338 |
> |
if (!outfile) |
339 |
> |
{ |
340 |
> |
fprintf (stderr, "%s: cannot open file for writing: %s\n", CMDLINE_PARSER_PACKAGE, filename); |
341 |
> |
return EXIT_FAILURE; |
342 |
> |
} |
343 |
> |
|
344 |
> |
i = cmdline_parser_dump(outfile, args_info); |
345 |
> |
fclose (outfile); |
346 |
> |
|
347 |
> |
return i; |
348 |
> |
} |
349 |
> |
|
350 |
> |
void |
351 |
> |
cmdline_parser_free (struct gengetopt_args_info *args_info) |
352 |
> |
{ |
353 |
> |
cmdline_parser_release (args_info); |
354 |
> |
} |
355 |
> |
|
356 |
> |
/** @brief replacement of strdup, which is not standard */ |
357 |
|
char * |
358 |
|
gengetopt_strdup (const char *s) |
359 |
|
{ |
360 |
< |
char *result = NULL; |
360 |
> |
char *result = 0; |
361 |
|
if (!s) |
362 |
|
return result; |
363 |
|
|
371 |
|
static char * |
372 |
|
get_multiple_arg_token(const char *arg) |
373 |
|
{ |
374 |
< |
char *tok, *ret; |
375 |
< |
size_t len; |
374 |
> |
const char *tok; |
375 |
> |
char *ret; |
376 |
> |
size_t len, num_of_escape, i, j; |
377 |
|
|
378 |
|
if (!arg) |
379 |
< |
return NULL; |
379 |
> |
return 0; |
380 |
|
|
381 |
|
tok = strchr (arg, ','); |
382 |
+ |
num_of_escape = 0; |
383 |
|
|
384 |
+ |
/* make sure it is not escaped */ |
385 |
+ |
while (tok) |
386 |
+ |
{ |
387 |
+ |
if (*(tok-1) == '\\') |
388 |
+ |
{ |
389 |
+ |
/* find the next one */ |
390 |
+ |
tok = strchr (tok+1, ','); |
391 |
+ |
++num_of_escape; |
392 |
+ |
} |
393 |
+ |
else |
394 |
+ |
break; |
395 |
+ |
} |
396 |
+ |
|
397 |
|
if (tok) |
398 |
|
len = (size_t)(tok - arg + 1); |
399 |
|
else |
400 |
|
len = strlen (arg) + 1; |
401 |
|
|
402 |
+ |
len -= num_of_escape; |
403 |
+ |
|
404 |
|
ret = (char *) malloc (len); |
405 |
< |
strncpy (ret, arg, len-1); |
405 |
> |
|
406 |
> |
i = 0; |
407 |
> |
j = 0; |
408 |
> |
while (arg[i] && (j < len-1)) |
409 |
> |
{ |
410 |
> |
if (arg[i] == '\\' && |
411 |
> |
arg[ i + 1 ] && |
412 |
> |
arg[ i + 1 ] == ',') |
413 |
> |
++i; |
414 |
> |
|
415 |
> |
ret[j++] = arg[i++]; |
416 |
> |
} |
417 |
> |
|
418 |
|
ret[len-1] = '\0'; |
419 |
|
|
420 |
|
return ret; |
421 |
|
} |
422 |
|
|
423 |
< |
static char * |
423 |
> |
static const char * |
424 |
|
get_multiple_arg_token_next(const char *arg) |
425 |
|
{ |
426 |
< |
char *tok; |
426 |
> |
const char *tok; |
427 |
|
|
428 |
|
if (!arg) |
429 |
< |
return NULL; |
429 |
> |
return 0; |
430 |
|
|
431 |
|
tok = strchr (arg, ','); |
432 |
|
|
433 |
+ |
/* make sure it is not escaped */ |
434 |
+ |
while (tok) |
435 |
+ |
{ |
436 |
+ |
if (*(tok-1) == '\\') |
437 |
+ |
{ |
438 |
+ |
/* find the next one */ |
439 |
+ |
tok = strchr (tok+1, ','); |
440 |
+ |
} |
441 |
+ |
else |
442 |
+ |
break; |
443 |
+ |
} |
444 |
+ |
|
445 |
|
if (! tok || strlen(tok) == 1) |
446 |
|
return 0; |
447 |
|
|
448 |
|
return tok+1; |
449 |
|
} |
450 |
|
|
451 |
+ |
static int |
452 |
+ |
check_multiple_option_occurrences(const char *prog_name, unsigned int option_given, unsigned int min, unsigned int max, const char *option_desc); |
453 |
+ |
|
454 |
|
int |
455 |
< |
cmdline_parser (int argc, char * const *argv, struct gengetopt_args_info *args_info) |
455 |
> |
check_multiple_option_occurrences(const char *prog_name, unsigned int option_given, unsigned int min, unsigned int max, const char *option_desc) |
456 |
|
{ |
457 |
+ |
int error = 0; |
458 |
+ |
|
459 |
+ |
if (option_given && (min > 0 || max > 0)) |
460 |
+ |
{ |
461 |
+ |
if (min > 0 && max > 0) |
462 |
+ |
{ |
463 |
+ |
if (min == max) |
464 |
+ |
{ |
465 |
+ |
/* specific occurrences */ |
466 |
+ |
if (option_given != (unsigned int) min) |
467 |
+ |
{ |
468 |
+ |
fprintf (stderr, "%s: %s option occurrences must be %d\n", |
469 |
+ |
prog_name, option_desc, min); |
470 |
+ |
error = 1; |
471 |
+ |
} |
472 |
+ |
} |
473 |
+ |
else if (option_given < (unsigned int) min |
474 |
+ |
|| option_given > (unsigned int) max) |
475 |
+ |
{ |
476 |
+ |
/* range occurrences */ |
477 |
+ |
fprintf (stderr, "%s: %s option occurrences must be between %d and %d\n", |
478 |
+ |
prog_name, option_desc, min, max); |
479 |
+ |
error = 1; |
480 |
+ |
} |
481 |
+ |
} |
482 |
+ |
else if (min > 0) |
483 |
+ |
{ |
484 |
+ |
/* at least check */ |
485 |
+ |
if (option_given < min) |
486 |
+ |
{ |
487 |
+ |
fprintf (stderr, "%s: %s option occurrences must be at least %d\n", |
488 |
+ |
prog_name, option_desc, min); |
489 |
+ |
error = 1; |
490 |
+ |
} |
491 |
+ |
} |
492 |
+ |
else if (max > 0) |
493 |
+ |
{ |
494 |
+ |
/* at most check */ |
495 |
+ |
if (option_given > max) |
496 |
+ |
{ |
497 |
+ |
fprintf (stderr, "%s: %s option occurrences must be at most %d\n", |
498 |
+ |
prog_name, option_desc, max); |
499 |
+ |
error = 1; |
500 |
+ |
} |
501 |
+ |
} |
502 |
+ |
} |
503 |
+ |
|
504 |
+ |
return error; |
505 |
+ |
} |
506 |
+ |
int |
507 |
+ |
cmdline_parser (int argc, char **argv, struct gengetopt_args_info *args_info) |
508 |
+ |
{ |
509 |
|
return cmdline_parser2 (argc, argv, args_info, 0, 1, 1); |
510 |
|
} |
511 |
|
|
512 |
|
int |
513 |
< |
cmdline_parser2 (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required) |
513 |
> |
cmdline_parser_ext (int argc, char **argv, struct gengetopt_args_info *args_info, |
514 |
> |
struct cmdline_parser_params *params) |
515 |
|
{ |
516 |
|
int result; |
517 |
+ |
result = cmdline_parser_internal (argc, argv, args_info, params, 0); |
518 |
|
|
519 |
< |
result = cmdline_parser_internal (argc, argv, args_info, override, initialize, check_required, NULL); |
519 |
> |
if (result == EXIT_FAILURE) |
520 |
> |
{ |
521 |
> |
cmdline_parser_free (args_info); |
522 |
> |
exit (EXIT_FAILURE); |
523 |
> |
} |
524 |
> |
|
525 |
> |
return result; |
526 |
> |
} |
527 |
|
|
528 |
+ |
int |
529 |
+ |
cmdline_parser2 (int argc, char **argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required) |
530 |
+ |
{ |
531 |
+ |
int result; |
532 |
+ |
struct cmdline_parser_params params; |
533 |
+ |
|
534 |
+ |
params.override = override; |
535 |
+ |
params.initialize = initialize; |
536 |
+ |
params.check_required = check_required; |
537 |
+ |
params.check_ambiguity = 0; |
538 |
+ |
params.print_errors = 1; |
539 |
+ |
|
540 |
+ |
result = cmdline_parser_internal (argc, argv, args_info, ¶ms, 0); |
541 |
+ |
|
542 |
|
if (result == EXIT_FAILURE) |
543 |
|
{ |
544 |
|
cmdline_parser_free (args_info); |
553 |
|
{ |
554 |
|
int result = EXIT_SUCCESS; |
555 |
|
|
556 |
< |
if (cmdline_parser_required2(args_info, prog_name, NULL) > 0) |
556 |
> |
if (cmdline_parser_required2(args_info, prog_name, 0) > 0) |
557 |
|
result = EXIT_FAILURE; |
558 |
|
|
559 |
|
if (result == EXIT_FAILURE) |
569 |
|
cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error) |
570 |
|
{ |
571 |
|
int error = 0; |
572 |
+ |
FIX_UNUSED (additional_error); |
573 |
|
|
574 |
< |
if (! args_info->latticeCnst_given) |
574 |
> |
/* checks for required options */ |
575 |
> |
if (! args_info->output_given) |
576 |
|
{ |
577 |
< |
fprintf (stderr, "%s: '--latticeCnst' option required%s\n", prog_name, (additional_error ? additional_error : "")); |
577 |
> |
fprintf (stderr, "%s: '--output' ('-o') option required%s\n", prog_name, (additional_error ? additional_error : "")); |
578 |
|
error = 1; |
579 |
|
} |
580 |
+ |
|
581 |
+ |
if (! args_info->latticeConstant_given) |
582 |
+ |
{ |
583 |
+ |
fprintf (stderr, "%s: '--latticeConstant' option required%s\n", prog_name, (additional_error ? additional_error : "")); |
584 |
+ |
error = 1; |
585 |
+ |
} |
586 |
+ |
|
587 |
|
if (! args_info->radius_given) |
588 |
|
{ |
589 |
|
fprintf (stderr, "%s: '--radius' option required%s\n", prog_name, (additional_error ? additional_error : "")); |
590 |
|
error = 1; |
591 |
|
} |
592 |
+ |
|
593 |
+ |
if (check_multiple_option_occurrences(prog_name, args_info->shellRadius_given, args_info->shellRadius_min, args_info->shellRadius_max, "'--shellRadius'")) |
594 |
+ |
error = 1; |
595 |
+ |
|
596 |
+ |
if (check_multiple_option_occurrences(prog_name, args_info->molFraction_given, args_info->molFraction_min, args_info->molFraction_max, "'--molFraction'")) |
597 |
+ |
error = 1; |
598 |
+ |
|
599 |
+ |
|
600 |
+ |
/* checks for dependences among options */ |
601 |
|
|
602 |
|
return error; |
603 |
|
} |
604 |
|
|
605 |
< |
int |
606 |
< |
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) |
605 |
> |
|
606 |
> |
static char *package_name = 0; |
607 |
> |
|
608 |
> |
/** |
609 |
> |
* @brief updates an option |
610 |
> |
* @param field the generic pointer to the field to update |
611 |
> |
* @param orig_field the pointer to the orig field |
612 |
> |
* @param field_given the pointer to the number of occurrence of this option |
613 |
> |
* @param prev_given the pointer to the number of occurrence already seen |
614 |
> |
* @param value the argument for this option (if null no arg was specified) |
615 |
> |
* @param possible_values the possible values for this option (if specified) |
616 |
> |
* @param default_value the default value (in case the option only accepts fixed values) |
617 |
> |
* @param arg_type the type of this option |
618 |
> |
* @param check_ambiguity @see cmdline_parser_params.check_ambiguity |
619 |
> |
* @param override @see cmdline_parser_params.override |
620 |
> |
* @param no_free whether to free a possible previous value |
621 |
> |
* @param multiple_option whether this is a multiple option |
622 |
> |
* @param long_opt the corresponding long option |
623 |
> |
* @param short_opt the corresponding short option (or '-' if none) |
624 |
> |
* @param additional_error possible further error specification |
625 |
> |
*/ |
626 |
> |
static |
627 |
> |
int update_arg(void *field, char **orig_field, |
628 |
> |
unsigned int *field_given, unsigned int *prev_given, |
629 |
> |
char *value, const char *possible_values[], |
630 |
> |
const char *default_value, |
631 |
> |
cmdline_parser_arg_type arg_type, |
632 |
> |
int check_ambiguity, int override, |
633 |
> |
int no_free, int multiple_option, |
634 |
> |
const char *long_opt, char short_opt, |
635 |
> |
const char *additional_error) |
636 |
|
{ |
637 |
< |
int c; /* Character of the parsed option. */ |
638 |
< |
char *multi_token, *multi_next; /* for multiple options */ |
637 |
> |
char *stop_char = 0; |
638 |
> |
const char *val = value; |
639 |
> |
int found; |
640 |
> |
char **string_field; |
641 |
> |
FIX_UNUSED (field); |
642 |
|
|
643 |
< |
int i; /* Counter */ |
643 |
> |
stop_char = 0; |
644 |
> |
found = 0; |
645 |
|
|
646 |
< |
struct ShellRadius_list * ShellRadius_list = NULL,* ShellRadius_new = NULL; |
647 |
< |
struct molFraction_list * molFraction_list = NULL,* molFraction_new = NULL; |
648 |
< |
struct vacancyRadius_list * vacancyRadius_list = NULL,* vacancyRadius_new = NULL; |
646 |
> |
if (!multiple_option && prev_given && (*prev_given || (check_ambiguity && *field_given))) |
647 |
> |
{ |
648 |
> |
if (short_opt != '-') |
649 |
> |
fprintf (stderr, "%s: `--%s' (`-%c') option given more than once%s\n", |
650 |
> |
package_name, long_opt, short_opt, |
651 |
> |
(additional_error ? additional_error : "")); |
652 |
> |
else |
653 |
> |
fprintf (stderr, "%s: `--%s' option given more than once%s\n", |
654 |
> |
package_name, long_opt, |
655 |
> |
(additional_error ? additional_error : "")); |
656 |
> |
return 1; /* failure */ |
657 |
> |
} |
658 |
> |
|
659 |
> |
FIX_UNUSED (default_value); |
660 |
> |
|
661 |
> |
if (field_given && *field_given && ! override) |
662 |
> |
return 0; |
663 |
> |
if (prev_given) |
664 |
> |
(*prev_given)++; |
665 |
> |
if (field_given) |
666 |
> |
(*field_given)++; |
667 |
> |
if (possible_values) |
668 |
> |
val = possible_values[found]; |
669 |
> |
|
670 |
> |
switch(arg_type) { |
671 |
> |
case ARG_DOUBLE: |
672 |
> |
if (val) *((double *)field) = strtod (val, &stop_char); |
673 |
> |
break; |
674 |
> |
case ARG_STRING: |
675 |
> |
if (val) { |
676 |
> |
string_field = (char **)field; |
677 |
> |
if (!no_free && *string_field) |
678 |
> |
free (*string_field); /* free previous string */ |
679 |
> |
*string_field = gengetopt_strdup (val); |
680 |
> |
} |
681 |
> |
break; |
682 |
> |
default: |
683 |
> |
break; |
684 |
> |
}; |
685 |
> |
|
686 |
> |
/* check numeric conversion */ |
687 |
> |
switch(arg_type) { |
688 |
> |
case ARG_DOUBLE: |
689 |
> |
if (val && !(stop_char && *stop_char == '\0')) { |
690 |
> |
fprintf(stderr, "%s: invalid numeric value: %s\n", package_name, val); |
691 |
> |
return 1; /* failure */ |
692 |
> |
} |
693 |
> |
break; |
694 |
> |
default: |
695 |
> |
; |
696 |
> |
}; |
697 |
> |
|
698 |
> |
/* store the original value */ |
699 |
> |
switch(arg_type) { |
700 |
> |
case ARG_NO: |
701 |
> |
break; |
702 |
> |
default: |
703 |
> |
if (value && orig_field) { |
704 |
> |
if (no_free) { |
705 |
> |
*orig_field = value; |
706 |
> |
} else { |
707 |
> |
if (*orig_field) |
708 |
> |
free (*orig_field); /* free previous string */ |
709 |
> |
*orig_field = gengetopt_strdup (value); |
710 |
> |
} |
711 |
> |
} |
712 |
> |
}; |
713 |
> |
|
714 |
> |
return 0; /* OK */ |
715 |
> |
} |
716 |
> |
|
717 |
> |
/** |
718 |
> |
* @brief store information about a multiple option in a temporary list |
719 |
> |
* @param list where to (temporarily) store multiple options |
720 |
> |
*/ |
721 |
> |
static |
722 |
> |
int update_multiple_arg_temp(struct generic_list **list, |
723 |
> |
unsigned int *prev_given, const char *val, |
724 |
> |
const char *possible_values[], const char *default_value, |
725 |
> |
cmdline_parser_arg_type arg_type, |
726 |
> |
const char *long_opt, char short_opt, |
727 |
> |
const char *additional_error) |
728 |
> |
{ |
729 |
> |
/* store single arguments */ |
730 |
> |
char *multi_token; |
731 |
> |
const char *multi_next; |
732 |
> |
|
733 |
> |
if (arg_type == ARG_NO) { |
734 |
> |
(*prev_given)++; |
735 |
> |
return 0; /* OK */ |
736 |
> |
} |
737 |
> |
|
738 |
> |
multi_token = get_multiple_arg_token(val); |
739 |
> |
multi_next = get_multiple_arg_token_next (val); |
740 |
> |
|
741 |
> |
while (1) |
742 |
> |
{ |
743 |
> |
add_node (list); |
744 |
> |
if (update_arg((void *)&((*list)->arg), &((*list)->orig), 0, |
745 |
> |
prev_given, multi_token, possible_values, default_value, |
746 |
> |
arg_type, 0, 1, 1, 1, long_opt, short_opt, additional_error)) { |
747 |
> |
if (multi_token) free(multi_token); |
748 |
> |
return 1; /* failure */ |
749 |
> |
} |
750 |
> |
|
751 |
> |
if (multi_next) |
752 |
> |
{ |
753 |
> |
multi_token = get_multiple_arg_token(multi_next); |
754 |
> |
multi_next = get_multiple_arg_token_next (multi_next); |
755 |
> |
} |
756 |
> |
else |
757 |
> |
break; |
758 |
> |
} |
759 |
> |
|
760 |
> |
return 0; /* OK */ |
761 |
> |
} |
762 |
> |
|
763 |
> |
/** |
764 |
> |
* @brief free the passed list (including possible string argument) |
765 |
> |
*/ |
766 |
> |
static |
767 |
> |
void free_list(struct generic_list *list, short string_arg) |
768 |
> |
{ |
769 |
> |
if (list) { |
770 |
> |
struct generic_list *tmp; |
771 |
> |
while (list) |
772 |
> |
{ |
773 |
> |
tmp = list; |
774 |
> |
if (string_arg && list->arg.string_arg) |
775 |
> |
free (list->arg.string_arg); |
776 |
> |
if (list->orig) |
777 |
> |
free (list->orig); |
778 |
> |
list = list->next; |
779 |
> |
free (tmp); |
780 |
> |
} |
781 |
> |
} |
782 |
> |
} |
783 |
> |
|
784 |
> |
/** |
785 |
> |
* @brief updates a multiple option starting from the passed list |
786 |
> |
*/ |
787 |
> |
static |
788 |
> |
void update_multiple_arg(void *field, char ***orig_field, |
789 |
> |
unsigned int field_given, unsigned int prev_given, union generic_value *default_value, |
790 |
> |
cmdline_parser_arg_type arg_type, |
791 |
> |
struct generic_list *list) |
792 |
> |
{ |
793 |
> |
int i; |
794 |
> |
struct generic_list *tmp; |
795 |
> |
|
796 |
> |
if (prev_given && list) { |
797 |
> |
*orig_field = (char **) realloc (*orig_field, (field_given + prev_given) * sizeof (char *)); |
798 |
> |
|
799 |
> |
switch(arg_type) { |
800 |
> |
case ARG_DOUBLE: |
801 |
> |
*((double **)field) = (double *)realloc (*((double **)field), (field_given + prev_given) * sizeof (double)); break; |
802 |
> |
case ARG_STRING: |
803 |
> |
*((char ***)field) = (char **)realloc (*((char ***)field), (field_given + prev_given) * sizeof (char *)); break; |
804 |
> |
default: |
805 |
> |
break; |
806 |
> |
}; |
807 |
> |
|
808 |
> |
for (i = (prev_given - 1); i >= 0; --i) |
809 |
> |
{ |
810 |
> |
tmp = list; |
811 |
> |
|
812 |
> |
switch(arg_type) { |
813 |
> |
case ARG_DOUBLE: |
814 |
> |
(*((double **)field))[i + field_given] = tmp->arg.double_arg; break; |
815 |
> |
case ARG_STRING: |
816 |
> |
(*((char ***)field))[i + field_given] = tmp->arg.string_arg; break; |
817 |
> |
default: |
818 |
> |
break; |
819 |
> |
} |
820 |
> |
(*orig_field) [i + field_given] = list->orig; |
821 |
> |
list = list->next; |
822 |
> |
free (tmp); |
823 |
> |
} |
824 |
> |
} else { /* set the default value */ |
825 |
> |
if (default_value && ! field_given) { |
826 |
> |
switch(arg_type) { |
827 |
> |
case ARG_DOUBLE: |
828 |
> |
if (! *((double **)field)) { |
829 |
> |
*((double **)field) = (double *)malloc (sizeof (double)); |
830 |
> |
(*((double **)field))[0] = default_value->double_arg; |
831 |
> |
} |
832 |
> |
break; |
833 |
> |
case ARG_STRING: |
834 |
> |
if (! *((char ***)field)) { |
835 |
> |
*((char ***)field) = (char **)malloc (sizeof (char *)); |
836 |
> |
(*((char ***)field))[0] = gengetopt_strdup(default_value->string_arg); |
837 |
> |
} |
838 |
> |
break; |
839 |
> |
default: break; |
840 |
> |
} |
841 |
> |
if (!(*orig_field)) { |
842 |
> |
*orig_field = (char **) malloc (sizeof (char *)); |
843 |
> |
(*orig_field)[0] = 0; |
844 |
> |
} |
845 |
> |
} |
846 |
> |
} |
847 |
> |
} |
848 |
> |
|
849 |
> |
int |
850 |
> |
cmdline_parser_internal ( |
851 |
> |
int argc, char **argv, struct gengetopt_args_info *args_info, |
852 |
> |
struct cmdline_parser_params *params, const char *additional_error) |
853 |
> |
{ |
854 |
> |
int c; /* Character of the parsed option. */ |
855 |
> |
|
856 |
> |
struct generic_list * shellRadius_list = NULL; |
857 |
> |
struct generic_list * molFraction_list = NULL; |
858 |
|
int error = 0; |
859 |
|
struct gengetopt_args_info local_args_info; |
860 |
+ |
|
861 |
+ |
int override; |
862 |
+ |
int initialize; |
863 |
+ |
int check_required; |
864 |
+ |
int check_ambiguity; |
865 |
+ |
|
866 |
+ |
package_name = argv[0]; |
867 |
+ |
|
868 |
+ |
override = params->override; |
869 |
+ |
initialize = params->initialize; |
870 |
+ |
check_required = params->check_required; |
871 |
+ |
check_ambiguity = params->check_ambiguity; |
872 |
|
|
873 |
|
if (initialize) |
874 |
|
cmdline_parser_init (args_info); |
876 |
|
cmdline_parser_init (&local_args_info); |
877 |
|
|
878 |
|
optarg = 0; |
879 |
< |
optind = 1; |
880 |
< |
opterr = 1; |
879 |
> |
optind = 0; |
880 |
> |
opterr = params->print_errors; |
881 |
|
optopt = '?'; |
882 |
|
|
883 |
|
while (1) |
884 |
|
{ |
885 |
|
int option_index = 0; |
296 |
– |
char *stop_char; |
886 |
|
|
887 |
|
static struct option long_options[] = { |
888 |
|
{ "help", 0, NULL, 'h' }, |
889 |
|
{ "version", 0, NULL, 'V' }, |
890 |
|
{ "output", 1, NULL, 'o' }, |
891 |
< |
{ "latticetype", 1, NULL, 0 }, |
303 |
< |
{ "latticeCnst", 1, NULL, 0 }, |
891 |
> |
{ "latticeConstant", 1, NULL, 0 }, |
892 |
|
{ "radius", 1, NULL, 0 }, |
893 |
< |
{ "ShellRadius", 1, NULL, 0 }, |
893 |
> |
{ "shellRadius", 1, NULL, 0 }, |
894 |
|
{ "molFraction", 1, NULL, 0 }, |
895 |
< |
{ "vacancyPCT", 1, NULL, 0 }, |
896 |
< |
{ "vacancyRadius", 1, NULL, 0 }, |
897 |
< |
{ NULL, 0, NULL, 0 } |
895 |
> |
{ "vacancyPercent", 1, NULL, 0 }, |
896 |
> |
{ "vacancyInnerRadius", 1, NULL, 0 }, |
897 |
> |
{ "vacancyOuterRadius", 1, NULL, 0 }, |
898 |
> |
{ 0, 0, 0, 0 } |
899 |
|
}; |
900 |
|
|
312 |
– |
stop_char = 0; |
901 |
|
c = getopt_long (argc, argv, "hVo:", long_options, &option_index); |
902 |
|
|
903 |
|
if (c == -1) break; /* Exit from `while (1)' loop. */ |
906 |
|
{ |
907 |
|
case 'h': /* Print help and exit. */ |
908 |
|
cmdline_parser_print_help (); |
909 |
+ |
cmdline_parser_free (&local_args_info); |
910 |
|
exit (EXIT_SUCCESS); |
911 |
|
|
912 |
|
case 'V': /* Print version and exit. */ |
913 |
|
cmdline_parser_print_version (); |
914 |
+ |
cmdline_parser_free (&local_args_info); |
915 |
|
exit (EXIT_SUCCESS); |
916 |
|
|
917 |
|
case 'o': /* Output file name. */ |
918 |
< |
if (local_args_info.output_given) |
919 |
< |
{ |
920 |
< |
fprintf (stderr, "%s: `--output' (`-o') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
921 |
< |
goto failure; |
922 |
< |
} |
923 |
< |
if (args_info->output_given && ! override) |
924 |
< |
continue; |
925 |
< |
local_args_info.output_given = 1; |
926 |
< |
args_info->output_given = 1; |
927 |
< |
if (args_info->output_arg) |
338 |
< |
free (args_info->output_arg); /* free previous string */ |
339 |
< |
args_info->output_arg = gengetopt_strdup (optarg); |
918 |
> |
|
919 |
> |
|
920 |
> |
if (update_arg( (void *)&(args_info->output_arg), |
921 |
> |
&(args_info->output_orig), &(args_info->output_given), |
922 |
> |
&(local_args_info.output_given), optarg, 0, 0, ARG_STRING, |
923 |
> |
check_ambiguity, override, 0, 0, |
924 |
> |
"output", 'o', |
925 |
> |
additional_error)) |
926 |
> |
goto failure; |
927 |
> |
|
928 |
|
break; |
929 |
|
|
342 |
– |
|
930 |
|
case 0: /* Long option with no short option */ |
344 |
– |
/* Lattice type string. Valid types are fcc,hcp,bcc.. */ |
345 |
– |
if (strcmp (long_options[option_index].name, "latticetype") == 0) |
346 |
– |
{ |
347 |
– |
if (local_args_info.latticetype_given) |
348 |
– |
{ |
349 |
– |
fprintf (stderr, "%s: `--latticetype' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
350 |
– |
goto failure; |
351 |
– |
} |
352 |
– |
if (args_info->latticetype_given && ! override) |
353 |
– |
continue; |
354 |
– |
local_args_info.latticetype_given = 1; |
355 |
– |
args_info->latticetype_given = 1; |
356 |
– |
if (args_info->latticetype_arg) |
357 |
– |
free (args_info->latticetype_arg); /* free previous string */ |
358 |
– |
args_info->latticetype_arg = gengetopt_strdup (optarg); |
359 |
– |
} |
931 |
|
/* Lattice spacing in Angstroms for cubic lattice.. */ |
932 |
< |
else if (strcmp (long_options[option_index].name, "latticeCnst") == 0) |
932 |
> |
if (strcmp (long_options[option_index].name, "latticeConstant") == 0) |
933 |
|
{ |
934 |
< |
if (local_args_info.latticeCnst_given) |
935 |
< |
{ |
936 |
< |
fprintf (stderr, "%s: `--latticeCnst' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
937 |
< |
goto failure; |
938 |
< |
} |
939 |
< |
if (args_info->latticeCnst_given && ! override) |
940 |
< |
continue; |
941 |
< |
local_args_info.latticeCnst_given = 1; |
942 |
< |
args_info->latticeCnst_given = 1; |
943 |
< |
args_info->latticeCnst_arg = strtod (optarg, NULL); |
934 |
> |
|
935 |
> |
|
936 |
> |
if (update_arg( (void *)&(args_info->latticeConstant_arg), |
937 |
> |
&(args_info->latticeConstant_orig), &(args_info->latticeConstant_given), |
938 |
> |
&(local_args_info.latticeConstant_given), optarg, 0, 0, ARG_DOUBLE, |
939 |
> |
check_ambiguity, override, 0, 0, |
940 |
> |
"latticeConstant", '-', |
941 |
> |
additional_error)) |
942 |
> |
goto failure; |
943 |
> |
|
944 |
|
} |
945 |
|
/* Nanoparticle radius in Angstroms. */ |
946 |
|
else if (strcmp (long_options[option_index].name, "radius") == 0) |
947 |
|
{ |
948 |
< |
if (local_args_info.radius_given) |
949 |
< |
{ |
950 |
< |
fprintf (stderr, "%s: `--radius' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
951 |
< |
goto failure; |
952 |
< |
} |
953 |
< |
if (args_info->radius_given && ! override) |
954 |
< |
continue; |
955 |
< |
local_args_info.radius_given = 1; |
956 |
< |
args_info->radius_given = 1; |
957 |
< |
args_info->radius_arg = strtod (optarg, NULL); |
948 |
> |
|
949 |
> |
|
950 |
> |
if (update_arg( (void *)&(args_info->radius_arg), |
951 |
> |
&(args_info->radius_orig), &(args_info->radius_given), |
952 |
> |
&(local_args_info.radius_given), optarg, 0, 0, ARG_DOUBLE, |
953 |
> |
check_ambiguity, override, 0, 0, |
954 |
> |
"radius", '-', |
955 |
> |
additional_error)) |
956 |
> |
goto failure; |
957 |
> |
|
958 |
|
} |
959 |
< |
/* 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.. */ |
960 |
< |
else if (strcmp (long_options[option_index].name, "ShellRadius") == 0) |
959 |
> |
/* Radius containing within it only molecules of a specific component. Specified for each component > 1 in the template file.. */ |
960 |
> |
else if (strcmp (long_options[option_index].name, "shellRadius") == 0) |
961 |
|
{ |
391 |
– |
local_args_info.ShellRadius_given++; |
962 |
|
|
963 |
< |
multi_token = get_multiple_arg_token(optarg); |
964 |
< |
multi_next = get_multiple_arg_token_next (optarg); |
963 |
> |
if (update_multiple_arg_temp(&shellRadius_list, |
964 |
> |
&(local_args_info.shellRadius_given), optarg, 0, 0, ARG_DOUBLE, |
965 |
> |
"shellRadius", '-', |
966 |
> |
additional_error)) |
967 |
> |
goto failure; |
968 |
|
|
396 |
– |
while (1) |
397 |
– |
{ |
398 |
– |
ShellRadius_new = (struct ShellRadius_list *) malloc (sizeof (struct ShellRadius_list)); |
399 |
– |
ShellRadius_new->next = ShellRadius_list; |
400 |
– |
ShellRadius_list = ShellRadius_new; |
401 |
– |
ShellRadius_new->ShellRadius_arg = strtod (multi_token, NULL); |
402 |
– |
free (multi_token); |
403 |
– |
|
404 |
– |
if (multi_next) |
405 |
– |
{ |
406 |
– |
multi_token = get_multiple_arg_token(multi_next); |
407 |
– |
multi_next = get_multiple_arg_token_next (multi_next); |
408 |
– |
local_args_info.ShellRadius_given++; |
409 |
– |
} |
410 |
– |
else |
411 |
– |
break; |
412 |
– |
} |
413 |
– |
break; |
969 |
|
} |
970 |
< |
/* (Default) Builds a multi-component random mixed nanoparticle. Mole Fraction must be specified for each componet > 1 in MD file.. */ |
970 |
> |
/* Builds a multi-component random alloy nanoparticle. A mole Fraction must be specified for each component > 1 in the template file.. */ |
971 |
|
else if (strcmp (long_options[option_index].name, "molFraction") == 0) |
972 |
|
{ |
418 |
– |
local_args_info.molFraction_given++; |
973 |
|
|
974 |
< |
multi_token = get_multiple_arg_token(optarg); |
975 |
< |
multi_next = get_multiple_arg_token_next (optarg); |
974 |
> |
if (update_multiple_arg_temp(&molFraction_list, |
975 |
> |
&(local_args_info.molFraction_given), optarg, 0, 0, ARG_DOUBLE, |
976 |
> |
"molFraction", '-', |
977 |
> |
additional_error)) |
978 |
> |
goto failure; |
979 |
|
|
980 |
< |
while (1) |
981 |
< |
{ |
982 |
< |
molFraction_new = (struct molFraction_list *) malloc (sizeof (struct molFraction_list)); |
983 |
< |
molFraction_new->next = molFraction_list; |
427 |
< |
molFraction_list = molFraction_new; |
428 |
< |
molFraction_new->molFraction_arg = strtod (multi_token, NULL); |
429 |
< |
free (multi_token); |
980 |
> |
} |
981 |
> |
/* Percentage of atoms to remove from within vacancy range. */ |
982 |
> |
else if (strcmp (long_options[option_index].name, "vacancyPercent") == 0) |
983 |
> |
{ |
984 |
|
|
985 |
< |
if (multi_next) |
986 |
< |
{ |
987 |
< |
multi_token = get_multiple_arg_token(multi_next); |
988 |
< |
multi_next = get_multiple_arg_token_next (multi_next); |
989 |
< |
local_args_info.molFraction_given++; |
990 |
< |
} |
991 |
< |
else |
992 |
< |
break; |
993 |
< |
} |
440 |
< |
break; |
985 |
> |
|
986 |
> |
if (update_arg( (void *)&(args_info->vacancyPercent_arg), |
987 |
> |
&(args_info->vacancyPercent_orig), &(args_info->vacancyPercent_given), |
988 |
> |
&(local_args_info.vacancyPercent_given), optarg, 0, 0, ARG_DOUBLE, |
989 |
> |
check_ambiguity, override, 0, 0, |
990 |
> |
"vacancyPercent", '-', |
991 |
> |
additional_error)) |
992 |
> |
goto failure; |
993 |
> |
|
994 |
|
} |
995 |
< |
/* Percentage of vacancies to build. */ |
996 |
< |
else if (strcmp (long_options[option_index].name, "vacancyPCT") == 0) |
995 |
> |
/* Radius arround core-shell where vacancies should be located.. */ |
996 |
> |
else if (strcmp (long_options[option_index].name, "vacancyInnerRadius") == 0) |
997 |
|
{ |
998 |
< |
if (local_args_info.vacancyPCT_given) |
999 |
< |
{ |
1000 |
< |
fprintf (stderr, "%s: `--vacancyPCT' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1001 |
< |
goto failure; |
1002 |
< |
} |
1003 |
< |
if (args_info->vacancyPCT_given && ! override) |
1004 |
< |
continue; |
1005 |
< |
local_args_info.vacancyPCT_given = 1; |
1006 |
< |
args_info->vacancyPCT_given = 1; |
1007 |
< |
args_info->vacancyPCT_arg = strtod (optarg, NULL); |
998 |
> |
|
999 |
> |
|
1000 |
> |
if (update_arg( (void *)&(args_info->vacancyInnerRadius_arg), |
1001 |
> |
&(args_info->vacancyInnerRadius_orig), &(args_info->vacancyInnerRadius_given), |
1002 |
> |
&(local_args_info.vacancyInnerRadius_given), optarg, 0, 0, ARG_DOUBLE, |
1003 |
> |
check_ambiguity, override, 0, 0, |
1004 |
> |
"vacancyInnerRadius", '-', |
1005 |
> |
additional_error)) |
1006 |
> |
goto failure; |
1007 |
> |
|
1008 |
|
} |
1009 |
|
/* Radius arround core-shell where vacancies should be located.. */ |
1010 |
< |
else if (strcmp (long_options[option_index].name, "vacancyRadius") == 0) |
1010 |
> |
else if (strcmp (long_options[option_index].name, "vacancyOuterRadius") == 0) |
1011 |
|
{ |
459 |
– |
local_args_info.vacancyRadius_given++; |
1012 |
|
|
461 |
– |
multi_token = get_multiple_arg_token(optarg); |
462 |
– |
multi_next = get_multiple_arg_token_next (optarg); |
1013 |
|
|
1014 |
< |
while (1) |
1015 |
< |
{ |
1016 |
< |
vacancyRadius_new = (struct vacancyRadius_list *) malloc (sizeof (struct vacancyRadius_list)); |
1017 |
< |
vacancyRadius_new->next = vacancyRadius_list; |
1018 |
< |
vacancyRadius_list = vacancyRadius_new; |
1019 |
< |
vacancyRadius_new->vacancyRadius_arg = strtod (multi_token, NULL); |
1020 |
< |
free (multi_token); |
1014 |
> |
if (update_arg( (void *)&(args_info->vacancyOuterRadius_arg), |
1015 |
> |
&(args_info->vacancyOuterRadius_orig), &(args_info->vacancyOuterRadius_given), |
1016 |
> |
&(local_args_info.vacancyOuterRadius_given), optarg, 0, 0, ARG_DOUBLE, |
1017 |
> |
check_ambiguity, override, 0, 0, |
1018 |
> |
"vacancyOuterRadius", '-', |
1019 |
> |
additional_error)) |
1020 |
> |
goto failure; |
1021 |
|
|
472 |
– |
if (multi_next) |
473 |
– |
{ |
474 |
– |
multi_token = get_multiple_arg_token(multi_next); |
475 |
– |
multi_next = get_multiple_arg_token_next (multi_next); |
476 |
– |
local_args_info.vacancyRadius_given++; |
477 |
– |
} |
478 |
– |
else |
479 |
– |
break; |
480 |
– |
} |
481 |
– |
break; |
1022 |
|
} |
1023 |
|
|
1024 |
|
break; |
1033 |
|
} /* while */ |
1034 |
|
|
1035 |
|
|
1036 |
< |
if (local_args_info.ShellRadius_given && ShellRadius_list) |
1037 |
< |
{ |
1038 |
< |
struct ShellRadius_list *tmp; |
1039 |
< |
args_info->ShellRadius_arg = (double *) realloc (args_info->ShellRadius_arg, (args_info->ShellRadius_given + local_args_info.ShellRadius_given) * sizeof (double)); |
1040 |
< |
for (i = (local_args_info.ShellRadius_given - 1); i >= 0; --i) |
1041 |
< |
{ |
1042 |
< |
tmp = ShellRadius_list; |
1043 |
< |
args_info->ShellRadius_arg [i + args_info->ShellRadius_given] = ShellRadius_list->ShellRadius_arg; |
504 |
< |
ShellRadius_list = ShellRadius_list->next; |
505 |
< |
free (tmp); |
506 |
< |
} |
507 |
< |
} |
508 |
< |
|
509 |
< |
if (local_args_info.molFraction_given && molFraction_list) |
510 |
< |
{ |
511 |
< |
struct molFraction_list *tmp; |
512 |
< |
args_info->molFraction_arg = (double *) realloc (args_info->molFraction_arg, (args_info->molFraction_given + local_args_info.molFraction_given) * sizeof (double)); |
513 |
< |
for (i = (local_args_info.molFraction_given - 1); i >= 0; --i) |
514 |
< |
{ |
515 |
< |
tmp = molFraction_list; |
516 |
< |
args_info->molFraction_arg [i + args_info->molFraction_given] = molFraction_list->molFraction_arg; |
517 |
< |
molFraction_list = molFraction_list->next; |
518 |
< |
free (tmp); |
519 |
< |
} |
520 |
< |
} |
521 |
< |
|
522 |
< |
if (local_args_info.vacancyRadius_given && vacancyRadius_list) |
523 |
< |
{ |
524 |
< |
struct vacancyRadius_list *tmp; |
525 |
< |
args_info->vacancyRadius_arg = (double *) realloc (args_info->vacancyRadius_arg, (args_info->vacancyRadius_given + local_args_info.vacancyRadius_given) * sizeof (double)); |
526 |
< |
for (i = (local_args_info.vacancyRadius_given - 1); i >= 0; --i) |
527 |
< |
{ |
528 |
< |
tmp = vacancyRadius_list; |
529 |
< |
args_info->vacancyRadius_arg [i + args_info->vacancyRadius_given] = vacancyRadius_list->vacancyRadius_arg; |
530 |
< |
vacancyRadius_list = vacancyRadius_list->next; |
531 |
< |
free (tmp); |
532 |
< |
} |
533 |
< |
} |
534 |
< |
|
1036 |
> |
update_multiple_arg((void *)&(args_info->shellRadius_arg), |
1037 |
> |
&(args_info->shellRadius_orig), args_info->shellRadius_given, |
1038 |
> |
local_args_info.shellRadius_given, 0, |
1039 |
> |
ARG_DOUBLE, shellRadius_list); |
1040 |
> |
update_multiple_arg((void *)&(args_info->molFraction_arg), |
1041 |
> |
&(args_info->molFraction_orig), args_info->molFraction_given, |
1042 |
> |
local_args_info.molFraction_given, 0, |
1043 |
> |
ARG_DOUBLE, molFraction_list); |
1044 |
|
|
1045 |
< |
args_info->ShellRadius_given += local_args_info.ShellRadius_given; |
1046 |
< |
local_args_info.ShellRadius_given = 0; |
1045 |
> |
args_info->shellRadius_given += local_args_info.shellRadius_given; |
1046 |
> |
local_args_info.shellRadius_given = 0; |
1047 |
|
args_info->molFraction_given += local_args_info.molFraction_given; |
1048 |
|
local_args_info.molFraction_given = 0; |
540 |
– |
args_info->vacancyRadius_given += local_args_info.vacancyRadius_given; |
541 |
– |
local_args_info.vacancyRadius_given = 0; |
1049 |
|
|
1050 |
|
if (check_required) |
1051 |
|
{ |
1052 |
|
error += cmdline_parser_required2 (args_info, argv[0], additional_error); |
1053 |
|
} |
1054 |
|
|
1055 |
< |
cmdline_parser_free (&local_args_info); |
1055 |
> |
cmdline_parser_release (&local_args_info); |
1056 |
|
|
1057 |
|
if ( error ) |
1058 |
|
return (EXIT_FAILURE); |
1060 |
|
if (optind < argc) |
1061 |
|
{ |
1062 |
|
int i = 0 ; |
1063 |
+ |
int found_prog_name = 0; |
1064 |
+ |
/* whether program name, i.e., argv[0], is in the remaining args |
1065 |
+ |
(this may happen with some implementations of getopt, |
1066 |
+ |
but surely not with the one included by gengetopt) */ |
1067 |
|
|
1068 |
< |
args_info->inputs_num = argc - optind ; |
1068 |
> |
i = optind; |
1069 |
> |
while (i < argc) |
1070 |
> |
if (argv[i++] == argv[0]) { |
1071 |
> |
found_prog_name = 1; |
1072 |
> |
break; |
1073 |
> |
} |
1074 |
> |
i = 0; |
1075 |
> |
|
1076 |
> |
args_info->inputs_num = argc - optind - found_prog_name; |
1077 |
|
args_info->inputs = |
1078 |
|
(char **)(malloc ((args_info->inputs_num)*sizeof(char *))) ; |
1079 |
|
while (optind < argc) |
1080 |
< |
args_info->inputs[ i++ ] = gengetopt_strdup (argv[optind++]) ; |
1080 |
> |
if (argv[optind++] != argv[0]) |
1081 |
> |
args_info->inputs[ i++ ] = gengetopt_strdup (argv[optind-1]) ; |
1082 |
|
} |
1083 |
|
|
1084 |
|
return 0; |
1085 |
|
|
1086 |
|
failure: |
1087 |
< |
if (ShellRadius_list) |
1088 |
< |
{ |
569 |
< |
struct ShellRadius_list *tmp; |
570 |
< |
while (ShellRadius_list) |
571 |
< |
{ |
572 |
< |
tmp = ShellRadius_list; |
573 |
< |
ShellRadius_list = ShellRadius_list->next; |
574 |
< |
free (tmp); |
575 |
< |
} |
576 |
< |
} |
577 |
< |
if (molFraction_list) |
578 |
< |
{ |
579 |
< |
struct molFraction_list *tmp; |
580 |
< |
while (molFraction_list) |
581 |
< |
{ |
582 |
< |
tmp = molFraction_list; |
583 |
< |
molFraction_list = molFraction_list->next; |
584 |
< |
free (tmp); |
585 |
< |
} |
586 |
< |
} |
587 |
< |
if (vacancyRadius_list) |
588 |
< |
{ |
589 |
< |
struct vacancyRadius_list *tmp; |
590 |
< |
while (vacancyRadius_list) |
591 |
< |
{ |
592 |
< |
tmp = vacancyRadius_list; |
593 |
< |
vacancyRadius_list = vacancyRadius_list->next; |
594 |
< |
free (tmp); |
595 |
< |
} |
596 |
< |
} |
1087 |
> |
free_list (shellRadius_list, 0 ); |
1088 |
> |
free_list (molFraction_list, 0 ); |
1089 |
|
|
1090 |
< |
cmdline_parser_free (&local_args_info); |
1090 |
> |
cmdline_parser_release (&local_args_info); |
1091 |
|
return (EXIT_FAILURE); |
1092 |
|
} |