/* pcmsolver_copyright_start */
/*
 *     PCMSolver, an API for the Polarizable Continuum Model
 *     Copyright (C) 2013-2015 Roberto Di Remigio, Luca Frediani and contributors
 *
 *     This file is part of PCMSolver.
 *
 *     PCMSolver is free software: you can redistribute it and/or modify
 *     it under the terms of the GNU Lesser General Public License as published by
 *     the Free Software Foundation, either version 3 of the License, or
 *     (at your option) any later version.
 *
 *     PCMSolver 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 Lesser General Public License for more details.
 *
 *     You should have received a copy of the GNU Lesser General Public License
 *     along with PCMSolver.  If not, see <http://www.gnu.org/licenses/>.
 *
 *     For information on the complete list of contributors to the
 *     PCMSolver API, see: <http://pcmsolver.readthedocs.org/>
 */
/* pcmsolver_copyright_end */

#ifndef CAVITYDATA_HPP
#define CAVITYDATA_HPP

#include <string>

#include "Config.hpp"

#include "utils/Molecule.hpp"

/*! @struct cavityData
 *  @brief Contains all data defined from user input in the cavity section.
 */

struct cavityData
{
  /*! Molecule object with the relevant data for cavity generation */
  Molecule molecule;
  /*! The average tesserae area. Relevant for GePolCavity */
  double area;
  /*! The radius of the spherical probe representing the solvent */
  double probeRadius;
  /*! The minimal distance between two sampling points on different spheres. Relevant for TsLessCavity */
  double minDistance;
  /*! The maximum derivative order to be used in the definition of the smoothing function. Relevant for TsLessCavity */
  int derOrder;
  /*! Triggers the addition of spheres not centered on atoms, relevant for GePolCavity */
  double minimalRadius;
  /*! Patch level, relevant for WaveletCavity */
  int patchLevel;
  /*! Relevant for WaveletCavity */
  double coarsity;
  /*! Name of the .npz file containing the cavity specification for a restart */
  std::string filename;
  /*! Name of the text file with list of points for a wavelet cavityr restart */
  std::string dyadicFile;
  /*! Whether the structure was initialized with user input or not */
  bool empty;

  cavityData() { empty = true; }
  cavityData(const Molecule & _molec, double _area, double _probeRadius,
      double _minDistance, int _derOrder, double _minRadius,
      int _patchLevel, double _coarsity, const std::string & _fname,
      const std::string & _dyad) :
    molecule(_molec), area(_area), probeRadius(_probeRadius),
    minDistance(_minDistance), derOrder(_derOrder), minimalRadius(_minRadius),
    patchLevel(_patchLevel), coarsity(_coarsity), filename(_fname),
    dyadicFile(_dyad) { empty = false; }
};

#endif // CAVITYDATA_HPP
