read_nextnano_effectivemass_output.c

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/*
** read_nextnano_effectivemass_output.c
** 
** Made by (Johnny Q. Hacker)
** Login   <solarion@borkborkbork>
** 

    Copyright (C) 2008 Joseph Pingenot

    This program is free software: you can redistribute it and/or modify
    it under the terms of the GNU Affero General Public License as published by
    the Free Software Foundation, either version 3 of the License, or
    (at your option) any later version.

    This program is distributed in the hope that it will be useful,
    but WITHOUT ANY WARRANTY; without even the implied warranty of
    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
    GNU Affero General Public License for more details.

    You should have received a copy of the GNU Affero General Public License
    along with this program.  If not, see <http://www.gnu.org/licenses/>.

** Started on  Wed Oct 22 09:37:38 2008 Johnny Q. Hacker
** Last update Sun May 12 01:17:25 2002 Speed Blue
*/

#include <glib.h>
#include <stdio.h>
#include <libnextnano/read_nextnano_inputfile.h>
#include <libnextnano/read_nextnano_effectivemass_output.h>
#include <libcommon/textfile_common.h>
#include <libcommon/gimme_alpha_types.h>
#include <libnextnano/nextnano_wavefunction_conversion.h>

/*Size of buffer to use to hold nextnano ouput file field names when
  generating names, e.g. netnano_wavefunction_covnersion*/
#define NEXTNANO_FIELD_TITLE_BUFFER_LEN 32

/*Same,but for parts of an output file name*/
#define NEXTNANO_FILENAME_PART_BUFFER_LEN 32

GString* get_wavefunction_filename(enum bands band, short unsigned int cluster_num, short unsigned int schroedinger_num, short unsigned int subsolution_num, enum boundary_types boundary, short unsigned int Kz_num) {
  char buffer[NEXTNANO_FILENAME_PART_BUFFER_LEN];
  char *leadin;
  switch (band) {
  case CB:
    leadin = "cb001_";
    break;
  case CB_L:
    leadin = "cb002_";
    break;
  case CB_X:
    leadin = "cb003_";
    break;
  case HH:
    leadin = "vb001_";
    break;
  case LH:
    leadin = "vb002_";
    break;
  case SO:
    leadin = "vb003_";
    break;
  default:
    fprintf(stderr, "read_effectivemass_complex_wavefunction2: INTERNAL ERROR: invalid band given (%d)\n", band);
    return NULL;
  }
  GString *wf_filename = g_string_new(leadin);
  snprintf(buffer, NEXTNANO_FILENAME_PART_BUFFER_LEN, "qc%03d_", cluster_num);
  buffer[NEXTNANO_FILENAME_PART_BUFFER_LEN-1] = '\0';
  wf_filename = g_string_append(wf_filename, buffer);
  snprintf(buffer, NEXTNANO_FILENAME_PART_BUFFER_LEN, "sg%03d_", schroedinger_num);
  buffer[NEXTNANO_FILENAME_PART_BUFFER_LEN-1] = '\0';
  wf_filename = g_string_append(wf_filename, buffer);
  snprintf(buffer, NEXTNANO_FILENAME_PART_BUFFER_LEN, "deg%03d_", subsolution_num);
  buffer[NEXTNANO_FILENAME_PART_BUFFER_LEN-1] = '\0';
  wf_filename = g_string_append(wf_filename, buffer);
  switch (boundary) {
  case NEU:
    leadin = "neu_";
    break;
  case DIR:
    leadin = "dir_";
    break;
  default:
    fprintf(stderr, "read_effectivemass_complex_wavefunction2: INTERNAL ERROR: invalid boundary type given (%d)\n", boundary);
    return NULL;
  }
  wf_filename = g_string_append(wf_filename, leadin);
  snprintf(buffer, NEXTNANO_FILENAME_PART_BUFFER_LEN, "Kz%03d_", Kz_num);
  buffer[NEXTNANO_FILENAME_PART_BUFFER_LEN-1] = '\0';
  wf_filename = g_string_append(wf_filename, buffer);
  wf_filename = g_string_append(wf_filename, "cmplx.dat");
  return wf_filename;
}

static void destroy_hash(gpointer hash, gpointer private) {
  g_hash_table_destroy((GHashTable*)hash);
}

struct mstar_wavefunction_1d* read_effectivemass_complex_wavefunction2(enum bands band, short unsigned int cluster_num, short unsigned int schroedinger_num, short unsigned int subsolution_num, enum boundary_types boundary, short unsigned int Kz_num, short unsigned int soln_num, GFile* base, GHashTable *input, GError **error) {
  int err;
  *error = NULL;
  GList *titles = NULL;
  /*TODO: Provide sanity checks to make sure that the cluster,
    schroedinger, subsoln, and kz numbs requested should actually exist!*/
  char *wf_dir_str = read_nextnano_extract_item(input, "output-1-band-schroedinger", 0, "destination-directory", &err);
  if(err != 0) {
    fprintf(stderr, "Error extracting output-densities destination-directory from nextnano input.\n");
    return NULL;
  }
  GString *wf_filename = get_wavefunction_filename(band, cluster_num, schroedinger_num, subsolution_num, boundary, Kz_num);
  GFile *wf_dir = g_file_get_child(base, wf_dir_str);
  GFile *wf_file = g_file_get_child(wf_dir, wf_filename->str);
  GFileInputStream *wf_stream = g_file_read(wf_file, NULL, error);
  if(*error != NULL) {
    fprintf(stderr, "Error opening the wavefunction file (%s) for reading (error %s)\n", wf_filename->str, (*error)->message);
    return NULL;
  }
  GList *wf_list = read_titled_whitespaced_data(G_INPUT_STREAM(wf_stream), error, &titles, '!', DOUBLE_TYPE);
  struct mstar_wavefunction_1d *wf = convert_nextnano_mstar_wavefunction_to_general_1d(wf_list, "x-pos:", "ef_re(", "ef_im(", "):", soln_num);
  g_list_free(titles);
  g_list_foreach(wf_list, destroy_hash, NULL);
  g_list_free(wf_list);
  return wf;
}


/*The following funcs are deprecated.*/
GList* read_effectivemass_complex_wavefunctionfile(GInputStream *istream, GError **err, GList **titles) {
  /*String version of the data*/
  *titles = NULL;
  return read_titled_whitespaced_data(istream, err, titles, '!', DOUBLE_TYPE);
}

static void print_wavefunction_rowitem_by_title(gpointer title, gpointer row) {
  if(unlikely(row == NULL)) printf("%s\t", (char*)title);
  else printf("%g\t", *(double*)g_hash_table_lookup(row, title));
}

static void print_wavefunction_row(gpointer row, gpointer titles) {
  g_list_foreach(titles, print_wavefunction_rowitem_by_title, row);
  printf("\n");
}

void print_effectivemass_wavefunction(GList* titles, GList* rows) {
  g_list_foreach(titles, print_wavefunction_rowitem_by_title, NULL);
  printf("\n");
  g_list_foreach(rows, print_wavefunction_row, titles);
}