| 1 | /*
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| 2 | * SphericalPointDistribution.hpp
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| 3 | *
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| 4 | * Created on: May 29, 2014
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 |
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| 9 | #ifndef SPHERICALPOINTDISTRIBUTION_HPP_
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| 10 | #define SPHERICALPOINTDISTRIBUTION_HPP_
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| 11 |
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| 12 | // include config.h
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| 13 | #ifdef HAVE_CONFIG_H
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| 14 | #include <config.h>
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| 15 | #endif
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| 16 |
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| 17 | #include "CodePatterns/Assert.hpp"
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| 18 |
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| 19 | #include <cmath>
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| 20 | #include <list>
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| 21 |
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| 22 | #include "LinearAlgebra/Vector.hpp"
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| 23 |
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| 24 | /** contains getters for the VSEPR model for specific number of electrons.
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| 25 | *
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| 26 | * This struct contains specialized functions returning a list of Vectors
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| 27 | * (points in space) to match the VSEPR model for the given number of electrons.
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| 28 | *
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| 29 | * This is implemented via template specialization of the function get().
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| 30 | *
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| 31 | * These specializations are taken from the python script \b CreateVspeShapes.py
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| 32 | * by Christian Neuen, 07th May 2009.
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| 33 | */
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| 34 | struct SphericalPointDistribution
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| 35 | {
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| 36 | /** Cstor for SphericalPointDistribution, allows setting radius of sphere
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| 37 | *
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| 38 | * \param _BondLength desired radius of sphere
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| 39 | */
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| 40 | SphericalPointDistribution(const double _Bondlength = 1.) :
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| 41 | Bondlength(_Bondlength)
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| 42 | {}
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| 43 |
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| 44 | //!> typedef for the list of points
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| 45 | typedef std::list<Vector> Polygon_t;
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| 46 |
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| 47 | /** General getter function for the distribution of points on the surface.
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| 48 | *
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| 49 | * \warn this function needs to be specialized!
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| 50 | *
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| 51 | * \return Polygon_t with points on the surface centered at (0,0,0)
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| 52 | */
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| 53 | template <int N> Polygon_t get() const
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| 54 | {
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| 55 | ASSERT(0, "SphericalPointDistribution::get() - not specialized for "+toString(N)+".");
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| 56 | }
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| 57 |
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| 58 | /** Matches a given spherical distribution with another containing more
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| 59 | * points.
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| 60 | *
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| 61 | * This is a helper to determine points where to best insert saturation
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| 62 | * hydrogens.
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| 63 | *
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| 64 | * \param _polygon current occupied positions
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| 65 | * \param _newpolygon ideal distribution to match best with current occupied
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| 66 | * positions
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| 67 | * \return remaining vacant positions relative to \a _polygon
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| 68 | */
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| 69 | static Polygon_t matchSphericalPointDistributions(
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| 70 | const Polygon_t &_polygon,
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| 71 | const Polygon_t &_newpolygon
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| 72 | );
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| 73 |
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| 74 |
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| 75 | //!> default radius of the spherical distribution
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| 76 | const double Bondlength;
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| 77 | //!> precalculated value for root of 3
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| 78 | static const double SQRT_3;
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| 79 | };
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| 80 |
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| 81 | // declare specializations
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| 82 |
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| 83 | template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<0>() const;
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| 84 | template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<1>() const;
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| 85 | template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<2>() const;
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| 86 | template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<3>() const;
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| 87 | template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<4>() const;
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| 88 | template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<5>() const;
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| 89 | template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<6>() const;
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| 90 | template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<7>() const;
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| 91 | template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<8>() const;
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| 92 | template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<9>() const;
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| 93 | template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<10>() const;
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| 94 | template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<11>() const;
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| 95 | template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<12>() const;
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| 96 | template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<14>() const;
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| 97 |
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| 98 | #endif /* SPHERICALPOINTDISTRIBUTION_HPP_ */
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