source: src/Fragmentation/Exporters/SphericalPointDistribution.hpp@ 0c42f2

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Last change on this file since 0c42f2 was 0c42f2, checked in by Frederik Heber <heber@…>, 9 years ago

Extended SaturateAction to be able to deal with bonded atoms.
  • Property mode set to 100644
File size: 3.7 KB
Line 
1/*
2 * SphericalPointDistribution.hpp
3 *
4 * Created on: May 29, 2014
5 * Author: heber
6 */
7
8
9#ifndef SPHERICALPOINTDISTRIBUTION_HPP_
10#define SPHERICALPOINTDISTRIBUTION_HPP_
11
12// include config.h
13#ifdef HAVE_CONFIG_H
14#include <config.h>
15#endif
16
17#include "CodePatterns/Assert.hpp"
18
19#include <cmath>
20#include <list>
21
22#include "LinearAlgebra/Vector.hpp"
23
24/** contains getters for the VSEPR model for specific number of electrons.
25 *
26 * This struct contains specialized functions returning a list of Vectors
27 * (points in space) to match the VSEPR model for the given number of electrons.
28 *
29 * This is implemented via template specialization of the function get().
30 *
31 * These specializations are taken from the python script \b CreateVspeShapes.py
32 * by Christian Neuen, 07th May 2009.
33 */
34struct SphericalPointDistribution
35{
36 /** Cstor for SphericalPointDistribution, allows setting radius of sphere
37 *
38 * \param _BondLength desired radius of sphere
39 */
40 SphericalPointDistribution(const double _Bondlength = 1.) :
41 Bondlength(_Bondlength)
42 {}
43
44 //!> typedef for the list of points
45 typedef std::list<Vector> Polygon_t;
46
47 /** General getter function for the distribution of points on the surface.
48 *
49 * \warn this function needs to be specialized!
50 *
51 * \return Polygon_t with points on the surface centered at (0,0,0)
52 */
53 template <int N> Polygon_t get() const
54 {
55 ASSERT(0, "SphericalPointDistribution::get() - not specialized for "+toString(N)+".");
56 return Polygon_t();
57 }
58
59 /** Initializes the polygon with the given \a _NumberOfPoints.
60 *
61 * \param _NumberOfPoints number of points
62 */
63 Polygon_t getSimplePolygon(const int _NumberOfPoints) const;
64
65 /** Matches a given spherical distribution with another containing more
66 * points.
67 *
68 * This is a helper to determine points where to best insert saturation
69 * hydrogens.
70 *
71 * \param _polygon current occupied positions
72 * \param _newpolygon ideal distribution to match best with current occupied
73 * positions
74 * \return remaining vacant positions relative to \a _polygon
75 */
76 static Polygon_t matchSphericalPointDistributions(
77 const Polygon_t &_polygon,
78 const Polygon_t &_newpolygon
79 );
80
81
82 //!> default radius of the spherical distribution
83 const double Bondlength;
84 //!> precalculated value for root of 3
85 static const double SQRT_3;
86};
87
88// declare specializations
89
90template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<0>() const;
91template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<1>() const;
92template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<2>() const;
93template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<3>() const;
94template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<4>() const;
95template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<5>() const;
96template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<6>() const;
97template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<7>() const;
98template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<8>() const;
99template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<9>() const;
100template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<10>() const;
101template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<11>() const;
102template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<12>() const;
103template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<14>() const;
104
105#endif /* SPHERICALPOINTDISTRIBUTION_HPP_ */
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