8#ifndef THERMALIZERCMD_H
9#define THERMALIZERCMD_H
22#ifndef CMDLINE_PARSER_PACKAGE
24#define CMDLINE_PARSER_PACKAGE "thermalizer"
27#ifndef CMDLINE_PARSER_PACKAGE_NAME
29#define CMDLINE_PARSER_PACKAGE_NAME "thermalizer"
32#ifndef CMDLINE_PARSER_VERSION
34#define CMDLINE_PARSER_VERSION ""
113 int override,
int initialize,
int check_required);
190 const char *prog_name);
The additional parameters to pass to parser functions.
int print_errors
whether getopt_long should print an error message for a bad option (default 1)
int check_required
whether to check that all required options were provided (default 1)
int check_ambiguity
whether to check for options already specified in the option structure gengetopt_args_info (default 0...
int initialize
whether to initialize the option structure gengetopt_args_info (default 1)
Where the command line options are stored.
unsigned int output_given
Whether output was given.
char * output_orig
output file name original value given at command line.
const char * output_help
output file name help description.
char * temperature_orig
temperature (in Kelvin original value given at command line.
double chargetemperature_arg
charge temperature (K).
unsigned int chargetemperature_given
Whether chargetemperature was given.
unsigned inputs_num
unamed options number
char * chargetemperature_orig
charge temperature (K) original value given at command line.
const char * chargetemperature_help
charge temperature (K) help description.
unsigned int energy_given
Whether energy was given.
const char * help_help
Print help and exit help description.
char * output_arg
output file name.
char ** inputs
unamed options (options without names)
const char * temperature_help
temperature (in Kelvin help description.
char * input_arg
input dump file.
char * energy_orig
energy (kcal/mol) original value given at command line.
double temperature_arg
temperature (in Kelvin (default='300').
double energy_arg
energy (kcal/mol).
unsigned int temperature_given
Whether temperature was given.
unsigned int help_given
Whether help was given.
const char * energy_help
energy (kcal/mol) help description.
unsigned int input_given
Whether input was given.
unsigned int version_given
Whether version was given.
int thermalizer_group_counter
Counter for group thermalizer.
const char * version_help
Print version and exit help description.
char * input_orig
input dump file original value given at command line.
const char * input_help
input dump file help description.
int cmdline_parser_dump(FILE *outfile, struct gengetopt_args_info *args_info)
Save the contents of the option struct into an already open FILE stream.
int cmdline_parser(int argc, char **argv, struct gengetopt_args_info *args_info)
The command line parser.
int cmdline_parser_file_save(const char *filename, struct gengetopt_args_info *args_info)
Save the contents of the option struct into a (text) file.
const char * gengetopt_args_info_purpose
the purpose string of the program
const char * gengetopt_args_info_help[]
all the lines making the help output
int cmdline_parser2(int argc, char **argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required)
The command line parser (version with additional parameters - deprecated)
int cmdline_parser_required(struct gengetopt_args_info *args_info, const char *prog_name)
Checks that all the required options were specified.
void cmdline_parser_print_version(void)
Print the version.
struct cmdline_parser_params * cmdline_parser_params_create(void)
Allocates dynamically a cmdline_parser_params structure and initializes all its fields to their defau...
const char * gengetopt_args_info_usage
the usage string of the program
int cmdline_parser_ext(int argc, char **argv, struct gengetopt_args_info *args_info, struct cmdline_parser_params *params)
The command line parser (version with additional parameters)
void cmdline_parser_init(struct gengetopt_args_info *args_info)
Initializes the passed gengetopt_args_info structure's fields (also set default values for options th...
const char * gengetopt_args_info_description
the description string of the program
void cmdline_parser_print_help(void)
Print the help.
void cmdline_parser_free(struct gengetopt_args_info *args_info)
Deallocates the string fields of the gengetopt_args_info structure (but does not deallocate the struc...
void cmdline_parser_params_init(struct cmdline_parser_params *params)
Initializes all the fields a cmdline_parser_params structure to their default values.