nextnano_wavefunction_conversion.c

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/*
** nextnano_wavefunction_conversion.c
** 
** Made by (Johnny Q. Hacker)
** Login   <solarion@borkborkbork>
**
    Copyright (C) 2009 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  Thu Mar 26 12:22:33 2009 Johnny Q. Hacker
** Last update Sun May 12 01:17:25 2002 Speed Blue
*/

#include <math.h>
#include <stdio.h>
#include <libnextnano/nextnano_wavefunction_conversion.h>
#include <libmodeling/wavefunction.h>
#include <libcommon/gcc_hints.h>

#define CLOSE_ENOUGH 1e-8

/*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


/*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;
}

struct mstar_wavefunction_1d* convert_nextnano_mstar_wavefunction_to_general_1d(GList* wf, const char* xtitle, const char* real_title, const char* imaginary_title, const char* title_terminator, unsigned short int eigval) {
  char rtitle[NEXTNANO_FIELD_TITLE_BUFFER_LEN];
  char ititle[NEXTNANO_FIELD_TITLE_BUFFER_LEN];
  snprintf(rtitle, NEXTNANO_FIELD_TITLE_BUFFER_LEN, "%s%03d%s", real_title, eigval, title_terminator);
  rtitle[NEXTNANO_FIELD_TITLE_BUFFER_LEN-1]='\0';
  snprintf(ititle, NEXTNANO_FIELD_TITLE_BUFFER_LEN, "%s%03d%s", imaginary_title, eigval, title_terminator);
  ititle[NEXTNANO_FIELD_TITLE_BUFFER_LEN-1]='\0';
  struct mstar_wavefunction_1d* wavefunc;
  if(unlikely((wavefunc = mstar_wavefunction_1d_new(g_list_length(wf))) == NULL)) {
    return NULL;
  }
  register int i;
  GList *l;
  double *v;
  /*We make a copy because we don't want to modify the calling wavefuntion.*/
  GList *m = g_list_sort(g_list_copy(wf), approx_coordinate_density_sorter);
  for(i=0, l=g_list_first(m); l != NULL; i++, l=g_list_next(l)) {
    if(unlikely((v = g_hash_table_lookup((GHashTable*)(l->data), xtitle)) == NULL)) {
      fprintf(stderr, "convert_netnano_mstar_wavefunction_to_general_1d: INTERNAL ERROR: a wavefunction's x coordinate (i=%d; title=\"%s\") was NULL!\n", i, xtitle);
      g_list_free(m);
      mstar_wavefunction_1d_free(wavefunc);
      return NULL;
    }
    ((wavefunc->points)[i]).x = *v;
    if(unlikely((v = g_hash_table_lookup((GHashTable*)(l->data), rtitle)) == NULL)) {
      fprintf(stderr, "convert_netnano_mstar_wavefunction_to_general_1d: INTERNAL ERROR: a wavefunction's real value (i=%d; title=\"%s\") was NULL!\n", i, rtitle);
      g_list_free(m);
      mstar_wavefunction_1d_free(wavefunc);
      return NULL;
    }
    ((wavefunc->points)[i]).re = *v;
    if(unlikely((v = g_hash_table_lookup((GHashTable*)(l->data), ititle)) == NULL)) {
      fprintf(stderr, "convert_netnano_mstar_wavefunction_to_general_1d: INTERNAL ERROR: a wavefunction's imaginary value (i=%d; title=\"%s\") was NULL!\n", i, ititle);
      g_list_free(m);
      mstar_wavefunction_1d_free(wavefunc);
      return NULL;
    }
    ((wavefunc->points)[i]).im = *v;
  }
  g_list_free(g_list_first(m));
  return wavefunc;
}