wf2pov.c

Go to the documentation of this file.

/*
** wf2pov.c
** 
** Made by (Johnny Q. Hacker)
** Login   <solarion@nathan>
** 

    Copyright (C) 2010 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  Sat Mar 13 10:13:21 2010 Johnny Q. Hacker
** Last update Sun May 12 01:17:25 2002 Speed Blue
*/

#include <stdio.h>
#include <stdlib.h>
#include <glib-2.0/glib.h>
#include <gio/gio.h>
#include <libdotcode/function_parser.h>
#include <libpostproc/lp_wavefunction.h>

int main(int argc, char** argv) {
  g_type_init();
  GError *e = NULL;
  struct wavefunction wf;
  GList *wfl = NULL;
  for(int fi=1; fi<argc; fi++) {
    e=NULL;
    wf.file = g_file_new_for_commandline_arg(argv[fi]);
    wf.charge = 1.0;
    wfl = g_list_append(NULL, &wf);
    GError *e = NULL;
    load_wavefunctions(wfl, &e);
    if(e != NULL) {
      fprintf(stderr, "ERROR loading wavefunction (%s): %s\n", argv[fi], e->message);
      g_list_free(wfl);
      g_object_unref(wf.file);
      continue;
    }
    struct density *d = get_density_for_list_of_wavefunctions(wfl, &e);
    if(e != NULL) {
      fprintf(stderr, "ERROR loading wavefunction into density (%s): %s\n", argv[fi], e->message);
      free(wf.storage);
      g_list_free(wfl);
      g_object_unref(wf.file);
      continue;
    }

    GString *s = g_string_new(g_file_get_uri(wf.file));
    s = g_string_append(s, ".pov");
    GFile *outfile = g_file_new_for_uri(s->str);
    write_density_povray(d, outfile, 0, &e);
    if(e != NULL) {
      fprintf(stderr, "ERROR writing density to povray file (%s): %s\n", s->str, e->message);
    }
    g_string_free(s, TRUE);

    free_density(d);
    g_list_free(wfl);
    g_object_unref(wf.file);
    free(wf.storage);
  }
  return 0;
}