getChainPotential_args.h

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/*
** getChainPotential_args.h
** 
    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/>.

** Made by Johnny Q. Hacker
** Login   <solarion@nathan>
** 
** Started on  Sat Nov 14 19:00:27 2009 Johnny Q. Hacker
** Last update Sat Nov 14 19:00:27 2009 Johnny Q. Hacker
*/

#ifndef     GETCHAINPOTENTIAL_ARGS_H_
# define    GETCHAINPOTENTIAL_ARGS_H_

#include <gio/gio.h>
#include <glib-2.0/glib.h>
#include <libpostproc/lp_wavefunction.h>

struct args {
  GList* wf_list;
  GList* center_wf_list;
  int N_neighbors[3];
  GList* xslices;
  GList* yslices;
  GList* zslices;
  gboolean sweep_x;
  gboolean sweep_y;
  gboolean sweep_z;
  /*How to pixelize:
   *0: linear percentage
   *1: normalized log of the percentage
   *2: normalized exp of the percentage
   */
  int pixel_strategy;
  GFile *outfile;
  /*This is an int which holds flags showing which coords to invert:
   1 = X
   2 = Y
   4 = Z
  */
  int invert_odd;
  int* expand_density_boxes;
  gboolean save_ascii_values;
  /*if _comma is true, use commas instead of tabs for the output file*/
  char sepchar;
  gboolean povray;
  gboolean use_inhomogeneous_dielectric;
  /*in each dimension, is true if we're to add an extra neighbor or false otherwise.*/
  int extra_neighbor[3];
  /*Offset between neighbors, in gridsites, one for each direction*/
  unsigned neighbor_offset[3];
  /*Do we want to save the data from each inhomogeneous iteration?*/
  gboolean save_inhomog_iterations;
};

/**
 *Processes the arguments to process_args
 *\param argc argc from main
 *\param argv argv from main
 *\return NULL if there was an error. Pointer to the args struct if
 *success.
 */
struct args* process_args(int argc, char **argv, GError **err);

#endif      /* !GETCHAINPOTENTIAL_ARGS_H_ */