/*
 * SphericalPointDistribution.hpp
 *
 *  Created on: May 29, 2014
 *      Author: heber
 */


#ifndef SPHERICALPOINTDISTRIBUTION_HPP_
#define SPHERICALPOINTDISTRIBUTION_HPP_

// include config.h
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif

#include "CodePatterns/Assert.hpp"

#include <cmath>
#include <list>

#include "LinearAlgebra/Vector.hpp"

/** contains getters for the VSEPR model for specific number of electrons.
 *
 * This struct contains specialized functions returning a list of Vectors
 * (points in space) to match the VSEPR model for the given number of electrons.
 *
 * This is implemented via template specialization of the function get().
 *
 * These specializations are taken from the python script \b CreateVspeShapes.py
 * by Christian Neuen, 07th May 2009.
 */
struct SphericalPointDistribution
{
  /** Cstor for SphericalPointDistribution, allows setting radius of sphere
   *
   * \param _BondLength desired radius of sphere
   */
  SphericalPointDistribution(const double _Bondlength = 1.) :
    Bondlength(_Bondlength),
    SQRT_3(sqrt(3.0))
  {}

  //!> typedef for the list of points
  typedef std::list<Vector> Polygon_t;

  /** General getter function for the distribution of points on the surface.
   *
   * \warn this function needs to be specialized!
   *
   * \return Polygon_t with points on the surface centered at (0,0,0)
   */
  template <int N> Polygon_t get()
  {
    ASSERT(0, "SphericalPointDistribution::get() - not specialized for "+toString(N)+".");
  }

  /** Matches a given spherical distribution with another containing more
   * points.
   *
   * This is a helper to determine points where to best insert saturation
   * hydrogens.
   *
   * \param _polygon current occupied positions
   * \param _newpolygon ideal distribution to match best with current occupied
   *        positions
   * \return remaining vacant positions relative to \a _polygon
   */
  static Polygon_t matchSphericalPointDistributions(
      const Polygon_t &_polygon,
      const Polygon_t &_newpolygon
      );


  //!> default radius of the spherical distribution
  const double Bondlength;
  //!> precalculated value for root of 3
  const double SQRT_3;
};

SphericalPointDistribution::Polygon_t
SphericalPointDistribution::matchSphericalPointDistributions(
    const SphericalPointDistribution::Polygon_t &_polygon,
    const SphericalPointDistribution::Polygon_t &_newpolygon
    )
{
  SphericalPointDistribution::Polygon_t remainingpolygon = _newpolygon;

  return remainingpolygon;
}

template <>
SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<2>()
{
  Polygon_t polygon;
  polygon.push_back( Vector(Bondlength,0.,0.));
  polygon.push_back( Vector(-Bondlength,0.,0.));
  ASSERT( polygon.size() == 2,
      "SphericalPointDistribution::get<2>() - polygon has wrong size.");
  return polygon;
}

template <>
SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<3>()
{
  Polygon_t polygon;
  polygon.push_back( Vector(Bondlength,0.,0.));
  polygon.push_back( Vector(-Bondlength*0.5, SQRT_3*0.5,0.));
  polygon.push_back( Vector(-Bondlength*0.5, -SQRT_3*0.5,0.));
  ASSERT( polygon.size() == 3,
      "SphericalPointDistribution::get<3>() - polygon has wrong size.");
  return polygon;
}

template <>
SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<4>()
{
  Polygon_t polygon;
  polygon.push_back( Vector(Bondlength,0.,0.));
  polygon.push_back( Vector(-Bondlength/3.0, Bondlength*2.0*M_SQRT2/3.0,0.));
  polygon.push_back( Vector(-Bondlength/3.0, -Bondlength*M_SQRT2/3.0, Bondlength*M_SQRT2/SQRT_3));
  polygon.push_back( Vector(-Bondlength/3.0, -Bondlength*M_SQRT2/3.0, -Bondlength*M_SQRT2/SQRT_3));
  ASSERT( polygon.size() == 4,
      "SphericalPointDistribution::get<4>() - polygon has wrong size.");
  return polygon;
}

template <>
SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<5>()
{
  Polygon_t polygon;
  polygon.push_back( Vector(Bondlength,0.,0.));
  polygon.push_back( Vector(-Bondlength, 0.0, 0.0));
  polygon.push_back( Vector(0.0, Bondlength, 0.0));
  polygon.push_back( Vector(0.0, -Bondlength*0.5, Bondlength*SQRT_3*0.5));
  polygon.push_back( Vector(0.0, -Bondlength*0.5, -Bondlength*SQRT_3*0.5));
  ASSERT( polygon.size() == 5,
      "SphericalPointDistribution::get<5>() - polygon has wrong size.");
  return polygon;
}

template <>
SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<6>()
{
  Polygon_t polygon;
  polygon.push_back( Vector(Bondlength,0.,0.));
  polygon.push_back( Vector(-Bondlength, 0.0, 0.0));
  polygon.push_back( Vector(0.0, Bondlength, 0.0));
  polygon.push_back( Vector(0.0, -Bondlength, 0.0));
  polygon.push_back( Vector(0.0, 0.0, Bondlength));
  polygon.push_back( Vector(0.0, 0.0, -Bondlength));
  ASSERT( polygon.size() == 6,
      "SphericalPointDistribution::get<6>() - polygon has wrong size.");
  return polygon;
}

template <>
SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<7>()
{
  Polygon_t polygon;
  polygon.push_back( Vector(Bondlength,0.,0.));
  polygon.push_back( Vector(-Bondlength, 0.0, 0.0));
  polygon.push_back( Vector(0.0, Bondlength, 0.0));
  polygon.push_back( Vector(0.0, Bondlength*cos(M_PI*0.4), Bondlength*sin(M_PI*0.4)));
  polygon.push_back( Vector(0.0, Bondlength*cos(M_PI*0.8), Bondlength*sin(M_PI*0.8)));
  polygon.push_back( Vector(0.0, Bondlength*cos(M_PI*1.2), Bondlength*sin(M_PI*1.2)));
  polygon.push_back( Vector(0.0, Bondlength*cos(M_PI*1.6), Bondlength*sin(M_PI*1.6)));
  ASSERT( polygon.size() == 7,
      "SphericalPointDistribution::get<7>() - polygon has wrong size.");
  return polygon;
}

template <>
SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<8>()
{
  Polygon_t polygon;
  polygon.push_back( Vector(Bondlength,0.,0.));
  polygon.push_back( Vector(-Bondlength, 0.0, 0.0));
  polygon.push_back( Vector(-Bondlength/3.0, Bondlength*2.0*M_SQRT2/3.0, 0.0));
  polygon.push_back( Vector(-Bondlength/3.0, -Bondlength*M_SQRT2/3.0, Bondlength*M_SQRT2/SQRT_3));
  polygon.push_back( Vector(-Bondlength/3.0, -Bondlength*M_SQRT2/3.0, -Bondlength*M_SQRT2/SQRT_3));
  polygon.push_back( Vector(Bondlength/3.0, -Bondlength*2.0*M_SQRT2/3.0, 0.0));
  polygon.push_back( Vector(Bondlength/3.0, Bondlength*M_SQRT2/3.0, -Bondlength*M_SQRT2/SQRT_3));
  polygon.push_back( Vector(Bondlength/3.0, Bondlength*M_SQRT2/3.0, Bondlength*M_SQRT2/SQRT_3));
  ASSERT( polygon.size() == 8,
      "SphericalPointDistribution::get<8>() - polygon has wrong size.");
  return polygon;
}

template <>
SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<9>()
{
  Polygon_t polygon;
  polygon.push_back( Vector(Bondlength,0.,0.));
  polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), Bondlength*sin(0.4*M_PI), 0.0));
  polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), -Bondlength*sin(0.4*M_PI), 0.0));
  polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), 0.0, Bondlength*sin(0.4*M_PI)));
  polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), 0.0, -Bondlength*sin(0.4*M_PI)));
  polygon.push_back( Vector(Bondlength*cos(0.8*M_PI), Bondlength*sin(0.8*M_PI)*sin(0.25*M_PI), Bondlength*sin(0.8*M_PI)*cos(0.25*M_PI)));
  polygon.push_back( Vector(Bondlength*cos(0.8*M_PI), Bondlength*sin(0.8*M_PI)*sin(0.75*M_PI), Bondlength*sin(0.8*M_PI)*cos(0.75*M_PI)));
  polygon.push_back( Vector(Bondlength*cos(0.8*M_PI), Bondlength*sin(0.8*M_PI)*sin(1.25*M_PI), Bondlength*sin(0.8*M_PI)*cos(1.25*M_PI)));
  polygon.push_back( Vector(Bondlength*cos(0.8*M_PI), Bondlength*sin(0.8*M_PI)*sin(1.75*M_PI), Bondlength*sin(0.8*M_PI)*cos(1.75*M_PI)));
  ASSERT( polygon.size() == 9,
      "SphericalPointDistribution::get<9>() - polygon has wrong size.");
  return polygon;
}

template <>
SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<10>()
{
  Polygon_t polygon;
  polygon.push_back( Vector(Bondlength,0.,0.));
  polygon.push_back( Vector(-Bondlength, 0.0, 0.0));
  const double temp_Bondlength = Bondlength*0.5*SQRT_3;
  polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength, 0.0));
  polygon.push_back( Vector(temp_Bondlength/SQRT_3, -temp_Bondlength, 0.0));
  polygon.push_back( Vector(temp_Bondlength/SQRT_3, 0.0, temp_Bondlength));
  polygon.push_back( Vector(temp_Bondlength/SQRT_3, 0.0, -temp_Bondlength));
  polygon.push_back( Vector(-temp_Bondlength/SQRT_3, temp_Bondlength*sin(0.25*M_PI), temp_Bondlength*cos(0.25*M_PI)));
  polygon.push_back( Vector(-temp_Bondlength/SQRT_3, temp_Bondlength*sin(0.75*M_PI), temp_Bondlength*cos(0.75*M_PI)));
  polygon.push_back( Vector(-temp_Bondlength/SQRT_3, temp_Bondlength*sin(1.25*M_PI), temp_Bondlength*cos(1.25*M_PI)));
  polygon.push_back( Vector(-temp_Bondlength/SQRT_3, temp_Bondlength*sin(1.75*M_PI), temp_Bondlength*cos(1.75*M_PI)));
  ASSERT( polygon.size() == 10,
      "SphericalPointDistribution::get<10>() - polygon has wrong size.");
  return polygon;
}

template <>
SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<11>()
{
  Polygon_t polygon;
  polygon.push_back( Vector(Bondlength,0.,0.));
  {
    const double temp_Bondlength = Bondlength*sin(0.4*M_PI);
    polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), temp_Bondlength, 0.0));
    polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), temp_Bondlength*cos(0.4*M_PI),  temp_Bondlength*sin(0.4*M_PI)));
    polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), temp_Bondlength*cos(0.8*M_PI),  temp_Bondlength*sin(0.8*M_PI)));
    polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), temp_Bondlength*cos(1.2*M_PI),  temp_Bondlength*sin(1.2*M_PI)));
    polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), temp_Bondlength*cos(1.6*M_PI),  temp_Bondlength*sin(1.6*M_PI)));
  }
  {
    const double temp_Bondlength = Bondlength*sin(0.8*M_PI);
    polygon.push_back( Vector(Bondlength*cos(0.8*M_PI), temp_Bondlength*cos(0.2*M_PI),  temp_Bondlength*sin(0.2*M_PI)));
    polygon.push_back( Vector(Bondlength*cos(0.8*M_PI), temp_Bondlength*cos(0.6*M_PI),  temp_Bondlength*sin(0.6*M_PI)));
    polygon.push_back( Vector(Bondlength*cos(0.8*M_PI), temp_Bondlength*cos(1.0*M_PI),  temp_Bondlength*sin(1.0*M_PI)));
    polygon.push_back( Vector(Bondlength*cos(0.8*M_PI), temp_Bondlength*cos(1.4*M_PI),  temp_Bondlength*sin(1.4*M_PI)));
    polygon.push_back( Vector(Bondlength*cos(0.8*M_PI), temp_Bondlength*cos(1.8*M_PI),  temp_Bondlength*sin(1.8*M_PI)));
  }
  ASSERT( polygon.size() == 11,
      "SphericalPointDistribution::get<11>() - polygon has wrong size.");
  return polygon;
}

template <>
SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<12>()
{
  Polygon_t polygon;
  polygon.push_back( Vector(Bondlength,0.,0.));
  polygon.push_back( Vector(-Bondlength, 0.0, 0.0));
  const double temp_Bondlength = Bondlength*0.5*SQRT_3;
  polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength, 0.0));
  polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength*cos(0.4*M_PI),  temp_Bondlength*sin(0.4*M_PI)));
  polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength*cos(0.8*M_PI),  temp_Bondlength*sin(0.8*M_PI)));
  polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength*cos(1.2*M_PI),  temp_Bondlength*sin(1.2*M_PI)));
  polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength*cos(1.6*M_PI),  temp_Bondlength*sin(1.6*M_PI)));
  polygon.push_back( Vector(-temp_Bondlength/SQRT_3, -temp_Bondlength, 0.0));
  polygon.push_back( Vector(-temp_Bondlength/SQRT_3, -temp_Bondlength*cos(0.4*M_PI),  -temp_Bondlength*sin(0.4*M_PI)));
  polygon.push_back( Vector(-temp_Bondlength/SQRT_3, -temp_Bondlength*cos(0.8*M_PI),  -temp_Bondlength*sin(0.8*M_PI)));
  polygon.push_back( Vector(-temp_Bondlength/SQRT_3, -temp_Bondlength*cos(1.2*M_PI),  -temp_Bondlength*sin(1.2*M_PI)));
  polygon.push_back( Vector(-temp_Bondlength/SQRT_3, -temp_Bondlength*cos(1.6*M_PI),  -temp_Bondlength*sin(1.6*M_PI)));
  ASSERT( polygon.size() == 12,
      "SphericalPointDistribution::get<12>() - polygon has wrong size.");
  return polygon;
}

template <>
SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<14>()
{
  Polygon_t polygon;
  polygon.push_back( Vector(Bondlength,0.,0.));
  polygon.push_back( Vector(-Bondlength, 0.0, 0.0));
  const double temp_Bondlength = Bondlength*0.5*SQRT_3;
  polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength, 0.0));
  polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength*cos(M_PI/3.0), temp_Bondlength*sin(M_PI/3.0)));
  polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength*cos(2.0*M_PI/3.0), temp_Bondlength*sin(2.0*M_PI/3.0)));
  polygon.push_back( Vector(temp_Bondlength/SQRT_3, -temp_Bondlength, 0.0));
  polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength*cos(4.0*M_PI/3.0), temp_Bondlength*sin(4.0*M_PI/3.0)));
  polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength*cos(5.0*M_PI/3.0), temp_Bondlength*sin(5.0*M_PI/3.0)));
  polygon.push_back( Vector(-temp_Bondlength/SQRT_3, temp_Bondlength*cos(M_PI/6.0),  temp_Bondlength*sin(M_PI/6.0)));
  polygon.push_back( Vector(-temp_Bondlength/SQRT_3, temp_Bondlength*cos(M_PI/3.0 +M_PI/6.0),  temp_Bondlength*sin(M_PI/3.0+M_PI/6.0)));
  polygon.push_back( Vector(-temp_Bondlength/SQRT_3, temp_Bondlength*cos(2.0*M_PI/3.0 +M_PI/6.0),  temp_Bondlength*sin(2.0*M_PI/3.0 +M_PI/6.0)));
  polygon.push_back( Vector(-temp_Bondlength/SQRT_3, temp_Bondlength*cos(3.0*M_PI/3.0 +M_PI/6.0),  temp_Bondlength*sin(3.0*M_PI/3.0 +M_PI/6.0)));
  polygon.push_back( Vector(-temp_Bondlength/SQRT_3, temp_Bondlength*cos(4.0*M_PI/3.0 +M_PI/6.0),  temp_Bondlength*sin(4.0*M_PI/3.0 +M_PI/6.0)));
  polygon.push_back( Vector(-temp_Bondlength/SQRT_3, temp_Bondlength*cos(5.0*M_PI/3.0 +M_PI/6.0),  temp_Bondlength*sin(5.0*M_PI/3.0 +M_PI/6.0)));
  ASSERT( polygon.size() == 14,
      "SphericalPointDistribution::get<14>() - polygon has wrong size.");
  return polygon;
}

#endif /* SPHERICALPOINTDISTRIBUTION_HPP_ */