read_nextnano_bandstructure.c

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/*
** read_nextnano_bandstructure.c
**
** Made by (Johnny Q. Hacker)
** Login   <solarion@borkborkbork>
**
** Started on  Tue Oct 28 15:06:45 2008 Johnny Q. Hacker
** Last update Sun May 12 01:17:25 2002 Speed Blue
*/

#include <unistd.h>
#include <stdio.h>
#include <glib.h>
#include <gio/gio.h>
#include <math.h>
#include <stdlib.h>
#include <libnextnano/read_nextnano_bandstructure.h>
#include <libcommon/textfile_common.h>
#include <libcommon/gcc_hints.h>

#define CLOSE_ENOUGH 1e-8

/*Faster, if you're not gonna worry about roundoff*/
static gint coordinate_density_sorter(gconstpointer a, gconstpointer b) {
  double *c;
  double *d;
  if((c=g_hash_table_lookup((GHashTable*)a, "x")) == NULL) {
    if((d=g_hash_table_lookup((GHashTable*)b, "x")) == NULL) return 0;
    return -1;
  }else if((d=g_hash_table_lookup((GHashTable*)b, "x")) == NULL) {
    return 1;
  }
  if(*c < *d) return -1;
  if(*c > *d) return 1;
  return 0;
}
/*Slower, but gets the answer right if you have roundoff*/
static gint approx_coordinate_density_sorter(gconstpointer a, gconstpointer b) {
  double *c;
  double *d;
  if((c=g_hash_table_lookup((GHashTable*)a, "x")) == NULL) {
    if((d=g_hash_table_lookup((GHashTable*)b, "x")) == NULL) return 0;
    return -1;
  }else if((d=g_hash_table_lookup((GHashTable*)b, "x")) == NULL) {
    return 1;
  }
  //fprintf(stderr, "got x values c=%g(%p) and d=%g(%p) (a=%p,b=%p)\n", *c, c, *d, d, a, b);
  if(fabs(*c - *d) < fabs(CLOSE_ENOUGH*(*c))) return 0;
  if(*c < *d) return -1;
  if(*c > *d) return 1;
  return 0;
}

double* read_nextnano_bandstructure_file(enum bandstructure_file f, GFile *base_dir, GHashTable *infile, GError **err, double **x, int *N) {
  gchar* filename;
  switch (f) {
  case CB_FILE: filename = "cb1D_001.dat"; break;
  case CB_L_FILE: filename = "cb1D_002.dat"; break;
  case CB_X_FILE: filename = "cb1D_003.dat"; break;
  case HH_FILE: filename = "vb1D_001.dat"; break;
  case LH_FILE: filename = "vb1D_002.dat"; break;
  case SO_FILE: filename = "vb1D_003.dat"; break;
  case POTENTIAL_FILE: filename = "potential1D.dat"; break;
  default:
    fprintf(stderr, "ERROR in read_nextnano_bandstructure_file: unknown band type %d\n", f);
    return NULL;
  }
  GList *chunk;
  GHashTable *kv_set;
  GList *values;
  chunk = g_hash_table_lookup(infile, "output-bandstructure");
  g_assert(chunk != NULL);
  kv_set = g_list_first(chunk)->data;
  g_assert(kv_set != NULL);
  values = g_list_first(g_hash_table_lookup(kv_set, "destination-directory"));
  GFile *bandstructure_dir = g_file_get_child(base_dir, values->data);
  GFile *band_file = g_file_get_child(bandstructure_dir, filename);
  GFileInputStream *istream = g_file_read(band_file, NULL, err);
  if((*err) != NULL) {
    fprintf(stderr, "Error: unable to open potential file.\n");
    return NULL;
  }
  GList *titles = g_list_append(NULL, "x");
  titles = g_list_append(titles, "energy");
  GList *result = read_titled_whitespaced_data((GInputStream*)istream, err, &titles, '!', DOUBLE_TYPE);
  g_input_stream_close((GInputStream*)istream, NULL, err);

  /*Now allocate and move the list info into a band structure file.*/
  double *data;
  *N = g_list_length(result);
  if(unlikely((data = (double*)malloc((*N)*sizeof(double))) == NULL)) {
    fprintf(stderr, "ERROR in read_nextnano_bandstructure_file: failed to allocate storage for data\n");
    return NULL;
  }
  if(unlikely(((*x) = (double*)malloc((*N)*sizeof(double))) == NULL)) {
    fprintf(stderr, "ERROR in read_nextnano_bandstructure_file: failed to allocate storage for data\n");
    free(data);
    return NULL;
  }
  /*sort the data by coordinate*/
  result = g_list_sort(result, approx_coordinate_density_sorter);
  GList* point;
  double *v;
  int i;
  for(i=0, point=result; i<(*N); i++, point = g_list_next(point)) {
    if(unlikely((v = g_hash_table_lookup((GHashTable*)(point->data), "x")) == NULL)) {
      fprintf(stderr, "INTERNAL ERROR: a density function point's x coordinate was NULL!\n");
    }
    (*x)[i] = *v;
    if(unlikely((v = g_hash_table_lookup((GHashTable*)(point->data), "energy")) == NULL)) {
      fprintf(stderr, "INTERNAL ERROR: a density function point's total density was NULL!\n");
    }
    data[i] = *v;
  }

  return data;
}