applications/dynamicProps/DynamicPropsCmd.cpp

/*
  File autogenerated by gengetopt version 2.22.4
  generated with the following command:
  gengetopt --file-name=DynamicPropsCmd --unamed-opts 

  The developers of gengetopt consider the fixed text that goes in all
  gengetopt output files to be in the public domain:
  we make no copyright claims on it.
*/

/* If we use autoconf.  */
#ifdef HAVE_CONFIG_H
#include "config.h"
#endif

#include <stdio.h>
#include <stdlib.h>
#include <string.h>

#ifndef FIX_UNUSED
#define FIX_UNUSED(X) (void) (X) /* avoid warnings for unused params */
#endif

#ifdef WIN32
#include "utils/wingetopt.h"
#else
#include <getopt.h>
#endif

#include "DynamicPropsCmd.h"

const char *gengetopt_args_info_purpose = "";

const char *gengetopt_args_info_usage = "Usage: DynamicProps [OPTIONS]... [FILES]...";

const char *gengetopt_args_info_description = "";

const char *gengetopt_args_info_help[] = {
  "  -h, --help                    Print help and exit",
  "  -V, --version                 Print version and exit",
  "  -i, --input=filename          input dump file",
  "  -o, --output=filename         output file name",
  "      --sele1=selection script  select first stuntdouble set",
  "      --sele2=selection script  select second stuntdouble set (if sele2 is not \n                                  set, use script from sele1)",
  "      --order=INT               Lengendre Polynomial Order",
  "  -z, --nzbins=INT              Number of Z bins  (default=`100')",
  "  -m, --memory=memory specification\n                                Available memory (defaults to 2G)  \n                                  (default=`2G')",
  "\n Group: dynamicProps\n   an option of this group is required",
  "  -s, --selecorr                selection correlation function",
  "  -r, --rcorr                   rmsd",
  "  -v, --vcorr                   velocity correlation function",
  "      --vcorrZ                  velocity correlation function along z-axis",
  "      --vcorrR                  velocity correlation function projected \n                                  radially",
  "  -d, --dcorr                   dipole correlation function",
  "  -l, --lcorr                   Lengendre correlation function",
  "      --lcorrZ                  Lengendre correlation function binned by Z",
  "      --cohZ                    Lengendre correlation function for OH bond \n                                  vectors binned by Z",
  "  -M, --sdcorr                  System dipole correlation function",
  "      --r_rcorr                 Radial rmsd",
  "      --thetacorr               Angular rmsd",
  "      --drcorr                  Directional rmsd for particles with unit \n                                  vectors",
  "      --helfandEcorr            Helfand moment for thermal conductvity",
  "  -p, --momentum                Helfand momentum for viscosity",
  "      --stresscorr              Stress tensor correlation function",
  "  -b, --bondcorr                Bond extension correlation function",
  "  -f, --freqfluccorr            Frequency Fluctuation correlation function",
    0
};

typedef enum {ARG_NO
  , ARG_STRING
  , ARG_INT
} cmdline_parser_arg_type;

static
void clear_given (struct gengetopt_args_info *args_info);
static
void clear_args (struct gengetopt_args_info *args_info);

static int
cmdline_parser_internal (int argc, char **argv, struct gengetopt_args_info *args_info,
                        struct cmdline_parser_params *params, const char *additional_error);

static int
cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error);

static char *
gengetopt_strdup (const char *s);

static
void clear_given (struct gengetopt_args_info *args_info)
{
  args_info->help_given = 0 ;
  args_info->version_given = 0 ;
  args_info->input_given = 0 ;
  args_info->output_given = 0 ;
  args_info->sele1_given = 0 ;
  args_info->sele2_given = 0 ;
  args_info->order_given = 0 ;
  args_info->nzbins_given = 0 ;
  args_info->memory_given = 0 ;
  args_info->selecorr_given = 0 ;
  args_info->rcorr_given = 0 ;
  args_info->vcorr_given = 0 ;
  args_info->vcorrZ_given = 0 ;
  args_info->vcorrR_given = 0 ;
  args_info->dcorr_given = 0 ;
  args_info->lcorr_given = 0 ;
  args_info->lcorrZ_given = 0 ;
  args_info->cohZ_given = 0 ;
  args_info->sdcorr_given = 0 ;
  args_info->r_rcorr_given = 0 ;
  args_info->thetacorr_given = 0 ;
  args_info->drcorr_given = 0 ;
  args_info->helfandEcorr_given = 0 ;
  args_info->momentum_given = 0 ;
  args_info->stresscorr_given = 0 ;
  args_info->bondcorr_given = 0 ;
  args_info->freqfluccorr_given = 0 ;
  args_info->dynamicProps_group_counter = 0 ;
}

static
void clear_args (struct gengetopt_args_info *args_info)
{
  FIX_UNUSED (args_info);
  args_info->input_arg = NULL;
  args_info->input_orig = NULL;
  args_info->output_arg = NULL;
  args_info->output_orig = NULL;
  args_info->sele1_arg = NULL;
  args_info->sele1_orig = NULL;
  args_info->sele2_arg = NULL;
  args_info->sele2_orig = NULL;
  args_info->order_orig = NULL;
  args_info->nzbins_arg = 100;
  args_info->nzbins_orig = NULL;
  args_info->memory_arg = gengetopt_strdup ("2G");
  args_info->memory_orig = NULL;
  
}

static
void init_args_info(struct gengetopt_args_info *args_info)
{


  args_info->help_help = gengetopt_args_info_help[0] ;
  args_info->version_help = gengetopt_args_info_help[1] ;
  args_info->input_help = gengetopt_args_info_help[2] ;
  args_info->output_help = gengetopt_args_info_help[3] ;
  args_info->sele1_help = gengetopt_args_info_help[4] ;
  args_info->sele2_help = gengetopt_args_info_help[5] ;
  args_info->order_help = gengetopt_args_info_help[6] ;
  args_info->nzbins_help = gengetopt_args_info_help[7] ;
  args_info->memory_help = gengetopt_args_info_help[8] ;
  args_info->selecorr_help = gengetopt_args_info_help[10] ;
  args_info->rcorr_help = gengetopt_args_info_help[11] ;
  args_info->vcorr_help = gengetopt_args_info_help[12] ;
  args_info->vcorrZ_help = gengetopt_args_info_help[13] ;
  args_info->vcorrR_help = gengetopt_args_info_help[14] ;
  args_info->dcorr_help = gengetopt_args_info_help[15] ;
  args_info->lcorr_help = gengetopt_args_info_help[16] ;
  args_info->lcorrZ_help = gengetopt_args_info_help[17] ;
  args_info->cohZ_help = gengetopt_args_info_help[18] ;
  args_info->sdcorr_help = gengetopt_args_info_help[19] ;
  args_info->r_rcorr_help = gengetopt_args_info_help[20] ;
  args_info->thetacorr_help = gengetopt_args_info_help[21] ;
  args_info->drcorr_help = gengetopt_args_info_help[22] ;
  args_info->helfandEcorr_help = gengetopt_args_info_help[23] ;
  args_info->momentum_help = gengetopt_args_info_help[24] ;
  args_info->stresscorr_help = gengetopt_args_info_help[25] ;
  args_info->bondcorr_help = gengetopt_args_info_help[26] ;
  args_info->freqfluccorr_help = gengetopt_args_info_help[27] ;
  
}

void
cmdline_parser_print_version (void)
{
  printf ("%s %s\n",
     (strlen(CMDLINE_PARSER_PACKAGE_NAME) ? CMDLINE_PARSER_PACKAGE_NAME : CMDLINE_PARSER_PACKAGE),
     CMDLINE_PARSER_VERSION);
}

static void print_help_common(void) {
  cmdline_parser_print_version ();

  if (strlen(gengetopt_args_info_purpose) > 0)
    printf("\n%s\n", gengetopt_args_info_purpose);

  if (strlen(gengetopt_args_info_usage) > 0)
    printf("\n%s\n", gengetopt_args_info_usage);

  printf("\n");

  if (strlen(gengetopt_args_info_description) > 0)
    printf("%s\n\n", gengetopt_args_info_description);
}

void
cmdline_parser_print_help (void)
{
  int i = 0;
  print_help_common();
  while (gengetopt_args_info_help[i])
    printf("%s\n", gengetopt_args_info_help[i++]);
}

void
cmdline_parser_init (struct gengetopt_args_info *args_info)
{
  clear_given (args_info);
  clear_args (args_info);
  init_args_info (args_info);

  args_info->inputs = 0;
  args_info->inputs_num = 0;
}

void
cmdline_parser_params_init(struct cmdline_parser_params *params)
{
  if (params)
    { 
      params->override = 0;
      params->initialize = 1;
      params->check_required = 1;
      params->check_ambiguity = 0;
      params->print_errors = 1;
    }
}

struct cmdline_parser_params *
cmdline_parser_params_create(void)
{
  struct cmdline_parser_params *params = 
    (struct cmdline_parser_params *)malloc(sizeof(struct cmdline_parser_params));
  cmdline_parser_params_init(params);  
  return params;
}

static void
free_string_field (char **s)
{
  if (*s)
    {
      free (*s);
      *s = 0;
    }
}


static void
cmdline_parser_release (struct gengetopt_args_info *args_info)
{
  unsigned int i;
  free_string_field (&(args_info->input_arg));
  free_string_field (&(args_info->input_orig));
  free_string_field (&(args_info->output_arg));
  free_string_field (&(args_info->output_orig));
  free_string_field (&(args_info->sele1_arg));
  free_string_field (&(args_info->sele1_orig));
  free_string_field (&(args_info->sele2_arg));
  free_string_field (&(args_info->sele2_orig));
  free_string_field (&(args_info->order_orig));
  free_string_field (&(args_info->nzbins_orig));
  free_string_field (&(args_info->memory_arg));
  free_string_field (&(args_info->memory_orig));
  
  
  for (i = 0; i < args_info->inputs_num; ++i)
    free (args_info->inputs [i]);

  if (args_info->inputs_num)
    free (args_info->inputs);

  clear_given (args_info);
}


static void
write_into_file(FILE *outfile, const char *opt, const char *arg, const char *values[])
{
  FIX_UNUSED (values);
  if (arg) {
    fprintf(outfile, "%s=\"%s\"\n", opt, arg);
  } else {
    fprintf(outfile, "%s\n", opt);
  }
}


int
cmdline_parser_dump(FILE *outfile, struct gengetopt_args_info *args_info)
{
  int i = 0;

  if (!outfile)
    {
      fprintf (stderr, "%s: cannot dump options to stream\n", CMDLINE_PARSER_PACKAGE);
      return EXIT_FAILURE;
    }

  if (args_info->help_given)
    write_into_file(outfile, "help", 0, 0 );
  if (args_info->version_given)
    write_into_file(outfile, "version", 0, 0 );
  if (args_info->input_given)
    write_into_file(outfile, "input", args_info->input_orig, 0);
  if (args_info->output_given)
    write_into_file(outfile, "output", args_info->output_orig, 0);
  if (args_info->sele1_given)
    write_into_file(outfile, "sele1", args_info->sele1_orig, 0);
  if (args_info->sele2_given)
    write_into_file(outfile, "sele2", args_info->sele2_orig, 0);
  if (args_info->order_given)
    write_into_file(outfile, "order", args_info->order_orig, 0);
  if (args_info->nzbins_given)
    write_into_file(outfile, "nzbins", args_info->nzbins_orig, 0);
  if (args_info->memory_given)
    write_into_file(outfile, "memory", args_info->memory_orig, 0);
  if (args_info->selecorr_given)
    write_into_file(outfile, "selecorr", 0, 0 );
  if (args_info->rcorr_given)
    write_into_file(outfile, "rcorr", 0, 0 );
  if (args_info->vcorr_given)
    write_into_file(outfile, "vcorr", 0, 0 );
  if (args_info->vcorrZ_given)
    write_into_file(outfile, "vcorrZ", 0, 0 );
  if (args_info->vcorrR_given)
    write_into_file(outfile, "vcorrR", 0, 0 );
  if (args_info->dcorr_given)
    write_into_file(outfile, "dcorr", 0, 0 );
  if (args_info->lcorr_given)
    write_into_file(outfile, "lcorr", 0, 0 );
  if (args_info->lcorrZ_given)
    write_into_file(outfile, "lcorrZ", 0, 0 );
  if (args_info->cohZ_given)
    write_into_file(outfile, "cohZ", 0, 0 );
  if (args_info->sdcorr_given)
    write_into_file(outfile, "sdcorr", 0, 0 );
  if (args_info->r_rcorr_given)
    write_into_file(outfile, "r_rcorr", 0, 0 );
  if (args_info->thetacorr_given)
    write_into_file(outfile, "thetacorr", 0, 0 );
  if (args_info->drcorr_given)
    write_into_file(outfile, "drcorr", 0, 0 );
  if (args_info->helfandEcorr_given)
    write_into_file(outfile, "helfandEcorr", 0, 0 );
  if (args_info->momentum_given)
    write_into_file(outfile, "momentum", 0, 0 );
  if (args_info->stresscorr_given)
    write_into_file(outfile, "stresscorr", 0, 0 );
  if (args_info->bondcorr_given)
    write_into_file(outfile, "bondcorr", 0, 0 );
  if (args_info->freqfluccorr_given)
    write_into_file(outfile, "freqfluccorr", 0, 0 );
  

  i = EXIT_SUCCESS;
  return i;
}

int
cmdline_parser_file_save(const char *filename, struct gengetopt_args_info *args_info)
{
  FILE *outfile;
  int i = 0;

  outfile = fopen(filename, "w");

  if (!outfile)
    {
      fprintf (stderr, "%s: cannot open file for writing: %s\n", CMDLINE_PARSER_PACKAGE, filename);
      return EXIT_FAILURE;
    }

  i = cmdline_parser_dump(outfile, args_info);
  fclose (outfile);

  return i;
}

void
cmdline_parser_free (struct gengetopt_args_info *args_info)
{
  cmdline_parser_release (args_info);
}

/** @brief replacement of strdup, which is not standard */
char *
gengetopt_strdup (const char *s)
{
  char *result = 0;
  if (!s)
    return result;

  result = (char*)malloc(strlen(s) + 1);
  if (result == (char*)0)
    return (char*)0;
  strcpy(result, s);
  return result;
}

static void
reset_group_dynamicProps(struct gengetopt_args_info *args_info)
{
  if (! args_info->dynamicProps_group_counter)
    return;
  
  args_info->selecorr_given = 0 ;
  args_info->rcorr_given = 0 ;
  args_info->vcorr_given = 0 ;
  args_info->vcorrZ_given = 0 ;
  args_info->vcorrR_given = 0 ;
  args_info->dcorr_given = 0 ;
  args_info->lcorr_given = 0 ;
  args_info->lcorrZ_given = 0 ;
  args_info->cohZ_given = 0 ;
  args_info->sdcorr_given = 0 ;
  args_info->r_rcorr_given = 0 ;
  args_info->thetacorr_given = 0 ;
  args_info->drcorr_given = 0 ;
  args_info->helfandEcorr_given = 0 ;
  args_info->momentum_given = 0 ;
  args_info->stresscorr_given = 0 ;
  args_info->bondcorr_given = 0 ;
  args_info->freqfluccorr_given = 0 ;

  args_info->dynamicProps_group_counter = 0;
}

int
cmdline_parser (int argc, char **argv, struct gengetopt_args_info *args_info)
{
  return cmdline_parser2 (argc, argv, args_info, 0, 1, 1);
}

int
cmdline_parser_ext (int argc, char **argv, struct gengetopt_args_info *args_info,
                   struct cmdline_parser_params *params)
{
  int result;
  result = cmdline_parser_internal (argc, argv, args_info, params, 0);

  if (result == EXIT_FAILURE)
    {
      cmdline_parser_free (args_info);
      exit (EXIT_FAILURE);
    }
  
  return result;
}

int
cmdline_parser2 (int argc, char **argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required)
{
  int result;
  struct cmdline_parser_params params;
  
  params.override = override;
  params.initialize = initialize;
  params.check_required = check_required;
  params.check_ambiguity = 0;
  params.print_errors = 1;

  result = cmdline_parser_internal (argc, argv, args_info, &params, 0);

  if (result == EXIT_FAILURE)
    {
      cmdline_parser_free (args_info);
      exit (EXIT_FAILURE);
    }
  
  return result;
}

int
cmdline_parser_required (struct gengetopt_args_info *args_info, const char *prog_name)
{
  int result = EXIT_SUCCESS;

  if (cmdline_parser_required2(args_info, prog_name, 0) > 0)
    result = EXIT_FAILURE;

  if (result == EXIT_FAILURE)
    {
      cmdline_parser_free (args_info);
      exit (EXIT_FAILURE);
    }
  
  return result;
}

int
cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error)
{
  int error = 0;
  FIX_UNUSED (additional_error);

  /* checks for required options */
  if (! args_info->input_given)
    {
      fprintf (stderr, "%s: '--input' ('-i') option required%s\n", prog_name, (additional_error ? additional_error : ""));
      error = 1;
    }
  
  if (args_info->dynamicProps_group_counter == 0)
    {
      fprintf (stderr, "%s: %d options of group dynamicProps were given. One is required%s.\n", prog_name, args_info->dynamicProps_group_counter, (additional_error ? additional_error : ""));
      error = 1;
    }
  

  /* checks for dependences among options */

  return error;
}


static char *package_name = 0;

/**
 * @brief updates an option
 * @param field the generic pointer to the field to update
 * @param orig_field the pointer to the orig field
 * @param field_given the pointer to the number of occurrence of this option
 * @param prev_given the pointer to the number of occurrence already seen
 * @param value the argument for this option (if null no arg was specified)
 * @param possible_values the possible values for this option (if specified)
 * @param default_value the default value (in case the option only accepts fixed values)
 * @param arg_type the type of this option
 * @param check_ambiguity @see cmdline_parser_params.check_ambiguity
 * @param override @see cmdline_parser_params.override
 * @param no_free whether to free a possible previous value
 * @param multiple_option whether this is a multiple option
 * @param long_opt the corresponding long option
 * @param short_opt the corresponding short option (or '-' if none)
 * @param additional_error possible further error specification
 */
static
int update_arg(void *field, char **orig_field,
               unsigned int *field_given, unsigned int *prev_given, 
               char *value, const char *possible_values[],
               const char *default_value,
               cmdline_parser_arg_type arg_type,
               int check_ambiguity, int override,
               int no_free, int multiple_option,
               const char *long_opt, char short_opt,
               const char *additional_error)
{
  char *stop_char = 0;
  const char *val = value;
  int found;
  char **string_field;
  FIX_UNUSED (field);

  stop_char = 0;
  found = 0;

  if (!multiple_option && prev_given && (*prev_given || (check_ambiguity && *field_given)))
    {
      if (short_opt != '-')
        fprintf (stderr, "%s: `--%s' (`-%c') option given more than once%s\n", 
               package_name, long_opt, short_opt,
               (additional_error ? additional_error : ""));
      else
        fprintf (stderr, "%s: `--%s' option given more than once%s\n", 
               package_name, long_opt,
               (additional_error ? additional_error : ""));
      return 1; /* failure */
    }

  FIX_UNUSED (default_value);
    
  if (field_given && *field_given && ! override)
    return 0;
  if (prev_given)
    (*prev_given)++;
  if (field_given)
    (*field_given)++;
  if (possible_values)
    val = possible_values[found];

  switch(arg_type) {
  case ARG_INT:
    if (val) *((int *)field) = strtol (val, &stop_char, 0);
    break;
  case ARG_STRING:
    if (val) {
      string_field = (char **)field;
      if (!no_free && *string_field)
        free (*string_field); /* free previous string */
      *string_field = gengetopt_strdup (val);
    }
    break;
  default:
    break;
  };

  /* check numeric conversion */
  switch(arg_type) {
  case ARG_INT:
    if (val && !(stop_char && *stop_char == '\0')) {
      fprintf(stderr, "%s: invalid numeric value: %s\n", package_name, val);
      return 1; /* failure */
    }
    break;
  default:
    ;
  };

  /* store the original value */
  switch(arg_type) {
  case ARG_NO:
    break;
  default:
    if (value && orig_field) {
      if (no_free) {
        *orig_field = value;
      } else {
        if (*orig_field)
          free (*orig_field); /* free previous string */
        *orig_field = gengetopt_strdup (value);
      }
    }
  };

  return 0; /* OK */
}


int
cmdline_parser_internal (
  int argc, char **argv, struct gengetopt_args_info *args_info,
                        struct cmdline_parser_params *params, const char *additional_error)
{
  int c;        /* Character of the parsed option.  */

  int error = 0;
  struct gengetopt_args_info local_args_info;
  
  int override;
  int initialize;
  int check_required;
  int check_ambiguity;
  
  package_name = argv[0];
  
  override = params->override;
  initialize = params->initialize;
  check_required = params->check_required;
  check_ambiguity = params->check_ambiguity;

  if (initialize)
    cmdline_parser_init (args_info);

  cmdline_parser_init (&local_args_info);

  optarg = 0;
  optind = 0;
  opterr = params->print_errors;
  optopt = '?';

  while (1)
    {
      int option_index = 0;

      static struct option long_options[] = {
        { "help",       0, NULL, 'h' },
        { "version",    0, NULL, 'V' },
        { "input",      1, NULL, 'i' },
        { "output",     1, NULL, 'o' },
        { "sele1",      1, NULL, 0 },
        { "sele2",      1, NULL, 0 },
        { "order",      1, NULL, 0 },
        { "nzbins",     1, NULL, 'z' },
        { "memory",     1, NULL, 'm' },
        { "selecorr",   0, NULL, 's' },
        { "rcorr",      0, NULL, 'r' },
        { "vcorr",      0, NULL, 'v' },
        { "vcorrZ",     0, NULL, 0 },
        { "vcorrR",     0, NULL, 0 },
        { "dcorr",      0, NULL, 'd' },
        { "lcorr",      0, NULL, 'l' },
        { "lcorrZ",     0, NULL, 0 },
        { "cohZ",       0, NULL, 0 },
        { "sdcorr",     0, NULL, 'M' },
        { "r_rcorr",    0, NULL, 0 },
        { "thetacorr",  0, NULL, 0 },
        { "drcorr",     0, NULL, 0 },
        { "helfandEcorr",       0, NULL, 0 },
        { "momentum",   0, NULL, 'p' },
        { "stresscorr", 0, NULL, 0 },
        { "bondcorr",   0, NULL, 'b' },
        { "freqfluccorr",       0, NULL, 'f' },
        { 0,  0, 0, 0 }
      };

      c = getopt_long (argc, argv, "hVi:o:z:m:srvdlMpbf", long_options, &option_index);

      if (c == -1) break;       /* Exit from `while (1)' loop.  */

      switch (c)
        {
        case 'h':       /* Print help and exit.  */
          cmdline_parser_print_help ();
          cmdline_parser_free (&local_args_info);
          exit (EXIT_SUCCESS);

        case 'V':       /* Print version and exit.  */
          cmdline_parser_print_version ();
          cmdline_parser_free (&local_args_info);
          exit (EXIT_SUCCESS);

        case 'i':       /* input dump file.  */
        
        
          if (update_arg( (void *)&(args_info->input_arg), 
               &(args_info->input_orig), &(args_info->input_given),
              &(local_args_info.input_given), optarg, 0, 0, ARG_STRING,
              check_ambiguity, override, 0, 0,
              "input", 'i',
              additional_error))
            goto failure;
        
          break;
        case 'o':       /* output file name.  */
        
        
          if (update_arg( (void *)&(args_info->output_arg), 
               &(args_info->output_orig), &(args_info->output_given),
              &(local_args_info.output_given), optarg, 0, 0, ARG_STRING,
              check_ambiguity, override, 0, 0,
              "output", 'o',
              additional_error))
            goto failure;
        
          break;
        case 'z':       /* Number of Z bins.  */
        
        
          if (update_arg( (void *)&(args_info->nzbins_arg), 
               &(args_info->nzbins_orig), &(args_info->nzbins_given),
              &(local_args_info.nzbins_given), optarg, 0, "100", ARG_INT,
              check_ambiguity, override, 0, 0,
              "nzbins", 'z',
              additional_error))
            goto failure;
        
          break;
        case 'm':       /* Available memory (defaults to 2G).  */
        
        
          if (update_arg( (void *)&(args_info->memory_arg), 
               &(args_info->memory_orig), &(args_info->memory_given),
              &(local_args_info.memory_given), optarg, 0, "2G", ARG_STRING,
              check_ambiguity, override, 0, 0,
              "memory", 'm',
              additional_error))
            goto failure;
        
          break;
        case 's':       /* selection correlation function.  */
        
          if (args_info->dynamicProps_group_counter && override)
            reset_group_dynamicProps (args_info);
          args_info->dynamicProps_group_counter += 1;
        
          if (update_arg( 0 , 
               0 , &(args_info->selecorr_given),
              &(local_args_info.selecorr_given), optarg, 0, 0, ARG_NO,
              check_ambiguity, override, 0, 0,
              "selecorr", 's',
              additional_error))
            goto failure;
        
          break;
        case 'r':       /* rmsd.  */
        
          if (args_info->dynamicProps_group_counter && override)
            reset_group_dynamicProps (args_info);
          args_info->dynamicProps_group_counter += 1;
        
          if (update_arg( 0 , 
               0 , &(args_info->rcorr_given),
              &(local_args_info.rcorr_given), optarg, 0, 0, ARG_NO,
              check_ambiguity, override, 0, 0,
              "rcorr", 'r',
              additional_error))
            goto failure;
        
          break;
        case 'v':       /* velocity correlation function.  */
        
          if (args_info->dynamicProps_group_counter && override)
            reset_group_dynamicProps (args_info);
          args_info->dynamicProps_group_counter += 1;
        
          if (update_arg( 0 , 
               0 , &(args_info->vcorr_given),
              &(local_args_info.vcorr_given), optarg, 0, 0, ARG_NO,
              check_ambiguity, override, 0, 0,
              "vcorr", 'v',
              additional_error))
            goto failure;
        
          break;
        case 'd':       /* dipole correlation function.  */
        
          if (args_info->dynamicProps_group_counter && override)
            reset_group_dynamicProps (args_info);
          args_info->dynamicProps_group_counter += 1;
        
          if (update_arg( 0 , 
               0 , &(args_info->dcorr_given),
              &(local_args_info.dcorr_given), optarg, 0, 0, ARG_NO,
              check_ambiguity, override, 0, 0,
              "dcorr", 'd',
              additional_error))
            goto failure;
        
          break;
        case 'l':       /* Lengendre correlation function.  */
        
          if (args_info->dynamicProps_group_counter && override)
            reset_group_dynamicProps (args_info);
          args_info->dynamicProps_group_counter += 1;
        
          if (update_arg( 0 , 
               0 , &(args_info->lcorr_given),
              &(local_args_info.lcorr_given), optarg, 0, 0, ARG_NO,
              check_ambiguity, override, 0, 0,
              "lcorr", 'l',
              additional_error))
            goto failure;
        
          break;
        case 'M':       /* System dipole correlation function.  */
        
          if (args_info->dynamicProps_group_counter && override)
            reset_group_dynamicProps (args_info);
          args_info->dynamicProps_group_counter += 1;
        
          if (update_arg( 0 , 
               0 , &(args_info->sdcorr_given),
              &(local_args_info.sdcorr_given), optarg, 0, 0, ARG_NO,
              check_ambiguity, override, 0, 0,
              "sdcorr", 'M',
              additional_error))
            goto failure;
        
          break;
        case 'p':       /* Helfand momentum for viscosity.  */
        
          if (args_info->dynamicProps_group_counter && override)
            reset_group_dynamicProps (args_info);
          args_info->dynamicProps_group_counter += 1;
        
          if (update_arg( 0 , 
               0 , &(args_info->momentum_given),
              &(local_args_info.momentum_given), optarg, 0, 0, ARG_NO,
              check_ambiguity, override, 0, 0,
              "momentum", 'p',
              additional_error))
            goto failure;
        
          break;
        case 'b':       /* Bond extension correlation function.  */
        
          if (args_info->dynamicProps_group_counter && override)
            reset_group_dynamicProps (args_info);
          args_info->dynamicProps_group_counter += 1;
        
          if (update_arg( 0 , 
               0 , &(args_info->bondcorr_given),
              &(local_args_info.bondcorr_given), optarg, 0, 0, ARG_NO,
              check_ambiguity, override, 0, 0,
              "bondcorr", 'b',
              additional_error))
            goto failure;
        
          break;
        case 'f':       /* Frequency Fluctuation correlation function.  */
        
          if (args_info->dynamicProps_group_counter && override)
            reset_group_dynamicProps (args_info);
          args_info->dynamicProps_group_counter += 1;
        
          if (update_arg( 0 , 
               0 , &(args_info->freqfluccorr_given),
              &(local_args_info.freqfluccorr_given), optarg, 0, 0, ARG_NO,
              check_ambiguity, override, 0, 0,
              "freqfluccorr", 'f',
              additional_error))
            goto failure;
        
          break;

        case 0: /* Long option with no short option */
          /* select first stuntdouble set.  */
          if (strcmp (long_options[option_index].name, "sele1") == 0)
          {
          
          
            if (update_arg( (void *)&(args_info->sele1_arg), 
                 &(args_info->sele1_orig), &(args_info->sele1_given),
                &(local_args_info.sele1_given), optarg, 0, 0, ARG_STRING,
                check_ambiguity, override, 0, 0,
                "sele1", '-',
                additional_error))
              goto failure;
          
          }
          /* select second stuntdouble set (if sele2 is not set, use script from sele1).  */
          else if (strcmp (long_options[option_index].name, "sele2") == 0)
          {
          
          
            if (update_arg( (void *)&(args_info->sele2_arg), 
                 &(args_info->sele2_orig), &(args_info->sele2_given),
                &(local_args_info.sele2_given), optarg, 0, 0, ARG_STRING,
                check_ambiguity, override, 0, 0,
                "sele2", '-',
                additional_error))
              goto failure;
          
          }
          /* Lengendre Polynomial Order.  */
          else if (strcmp (long_options[option_index].name, "order") == 0)
          {
          
          
            if (update_arg( (void *)&(args_info->order_arg), 
                 &(args_info->order_orig), &(args_info->order_given),
                &(local_args_info.order_given), optarg, 0, 0, ARG_INT,
                check_ambiguity, override, 0, 0,
                "order", '-',
                additional_error))
              goto failure;
          
          }
          /* velocity correlation function along z-axis.  */
          else if (strcmp (long_options[option_index].name, "vcorrZ") == 0)
          {
          
            if (args_info->dynamicProps_group_counter && override)
              reset_group_dynamicProps (args_info);
            args_info->dynamicProps_group_counter += 1;
          
            if (update_arg( 0 , 
                 0 , &(args_info->vcorrZ_given),
                &(local_args_info.vcorrZ_given), optarg, 0, 0, ARG_NO,
                check_ambiguity, override, 0, 0,
                "vcorrZ", '-',
                additional_error))
              goto failure;
          
          }
          /* velocity correlation function projected radially.  */
          else if (strcmp (long_options[option_index].name, "vcorrR") == 0)
          {
          
            if (args_info->dynamicProps_group_counter && override)
              reset_group_dynamicProps (args_info);
            args_info->dynamicProps_group_counter += 1;
          
            if (update_arg( 0 , 
                 0 , &(args_info->vcorrR_given),
                &(local_args_info.vcorrR_given), optarg, 0, 0, ARG_NO,
                check_ambiguity, override, 0, 0,
                "vcorrR", '-',
                additional_error))
              goto failure;
          
          }
          /* Lengendre correlation function binned by Z.  */
          else if (strcmp (long_options[option_index].name, "lcorrZ") == 0)
          {
          
            if (args_info->dynamicProps_group_counter && override)
              reset_group_dynamicProps (args_info);
            args_info->dynamicProps_group_counter += 1;
          
            if (update_arg( 0 , 
                 0 , &(args_info->lcorrZ_given),
                &(local_args_info.lcorrZ_given), optarg, 0, 0, ARG_NO,
                check_ambiguity, override, 0, 0,
                "lcorrZ", '-',
                additional_error))
              goto failure;
          
          }
          /* Lengendre correlation function for OH bond vectors binned by Z.  */
          else if (strcmp (long_options[option_index].name, "cohZ") == 0)
          {
          
            if (args_info->dynamicProps_group_counter && override)
              reset_group_dynamicProps (args_info);
            args_info->dynamicProps_group_counter += 1;
          
            if (update_arg( 0 , 
                 0 , &(args_info->cohZ_given),
                &(local_args_info.cohZ_given), optarg, 0, 0, ARG_NO,
                check_ambiguity, override, 0, 0,
                "cohZ", '-',
                additional_error))
              goto failure;
          
          }
          /* Radial rmsd.  */
          else if (strcmp (long_options[option_index].name, "r_rcorr") == 0)
          {
          
            if (args_info->dynamicProps_group_counter && override)
              reset_group_dynamicProps (args_info);
            args_info->dynamicProps_group_counter += 1;
          
            if (update_arg( 0 , 
                 0 , &(args_info->r_rcorr_given),
                &(local_args_info.r_rcorr_given), optarg, 0, 0, ARG_NO,
                check_ambiguity, override, 0, 0,
                "r_rcorr", '-',
                additional_error))
              goto failure;
          
          }
          /* Angular rmsd.  */
          else if (strcmp (long_options[option_index].name, "thetacorr") == 0)
          {
          
            if (args_info->dynamicProps_group_counter && override)
              reset_group_dynamicProps (args_info);
            args_info->dynamicProps_group_counter += 1;
          
            if (update_arg( 0 , 
                 0 , &(args_info->thetacorr_given),
                &(local_args_info.thetacorr_given), optarg, 0, 0, ARG_NO,
                check_ambiguity, override, 0, 0,
                "thetacorr", '-',
                additional_error))
              goto failure;
          
          }
          /* Directional rmsd for particles with unit vectors.  */
          else if (strcmp (long_options[option_index].name, "drcorr") == 0)
          {
          
            if (args_info->dynamicProps_group_counter && override)
              reset_group_dynamicProps (args_info);
            args_info->dynamicProps_group_counter += 1;
          
            if (update_arg( 0 , 
                 0 , &(args_info->drcorr_given),
                &(local_args_info.drcorr_given), optarg, 0, 0, ARG_NO,
                check_ambiguity, override, 0, 0,
                "drcorr", '-',
                additional_error))
              goto failure;
          
          }
          /* Helfand moment for thermal conductvity.  */
          else if (strcmp (long_options[option_index].name, "helfandEcorr") == 0)
          {
          
            if (args_info->dynamicProps_group_counter && override)
              reset_group_dynamicProps (args_info);
            args_info->dynamicProps_group_counter += 1;
          
            if (update_arg( 0 , 
                 0 , &(args_info->helfandEcorr_given),
                &(local_args_info.helfandEcorr_given), optarg, 0, 0, ARG_NO,
                check_ambiguity, override, 0, 0,
                "helfandEcorr", '-',
                additional_error))
              goto failure;
          
          }
          /* Stress tensor correlation function.  */
          else if (strcmp (long_options[option_index].name, "stresscorr") == 0)
          {
          
            if (args_info->dynamicProps_group_counter && override)
              reset_group_dynamicProps (args_info);
            args_info->dynamicProps_group_counter += 1;
          
            if (update_arg( 0 , 
                 0 , &(args_info->stresscorr_given),
                &(local_args_info.stresscorr_given), optarg, 0, 0, ARG_NO,
                check_ambiguity, override, 0, 0,
                "stresscorr", '-',
                additional_error))
              goto failure;
          
          }
          
          break;
        case '?':       /* Invalid option.  */
          /* `getopt_long' already printed an error message.  */
          goto failure;

        default:        /* bug: option not considered.  */
          fprintf (stderr, "%s: option unknown: %c%s\n", CMDLINE_PARSER_PACKAGE, c, (additional_error ? additional_error : ""));
          abort ();
        } /* switch */
    } /* while */

  if (args_info->dynamicProps_group_counter > 1)
    {
      fprintf (stderr, "%s: %d options of group dynamicProps were given. One is required%s.\n", argv[0], args_info->dynamicProps_group_counter, (additional_error ? additional_error : ""));
      error = 1;
    }
  

  if (check_required)
    {
      error += cmdline_parser_required2 (args_info, argv[0], additional_error);
    }

  cmdline_parser_release (&local_args_info);

  if ( error )
    return (EXIT_FAILURE);

  if (optind < argc)
    {
      int i = 0 ;
      int found_prog_name = 0;
      /* whether program name, i.e., argv[0], is in the remaining args
         (this may happen with some implementations of getopt,
          but surely not with the one included by gengetopt) */

      i = optind;
      while (i < argc)
        if (argv[i++] == argv[0]) {
          found_prog_name = 1;
          break;
        }
      i = 0;

      args_info->inputs_num = argc - optind - found_prog_name;
      args_info->inputs =
        (char **)(malloc ((args_info->inputs_num)*sizeof(char *))) ;
      while (optind < argc)
        if (argv[optind++] != argv[0])
          args_info->inputs[ i++ ] = gengetopt_strdup (argv[optind-1]) ;
    }

  return 0;

failure:
  
  cmdline_parser_release (&local_args_info);
  return (EXIT_FAILURE);
}
Revision:	2024
Committed:	Thu Oct 16 19:13:51 2014 UTC (10 years, 6 months ago) by gezelter
File size:	37612 byte(s)
Log Message:	Added Radial and Z-projected velocity autocorrelation functions Started to add SequentialProps program Mucking about with angular restraint potentials