source: src/Fragmentation/Exporters/SphericalPointDistribution.hpp@ 97d6ab

Last change on this file since 97d6ab was 97d6ab, checked in by Frederik Heber <heber@…>, 11 years ago

Added SphericalPointDistribution for points on spherical surface according to VSEPR.
  • Property mode set to 100644
File size: 12.7 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 SQRT_3(sqrt(3.0))
43 {}
44
45 //!> typedef for the list of points
46 typedef std::list<Vector> Polygon_t;
47
48 /** General getter function for the distribution of points on the surface.
49 *
50 * \warn this function needs to be specialized!
51 *
52 * \return Polygon_t with points on the surface centered at (0,0,0)
53 */
54 template <int N> Polygon_t get()
55 {
56 ASSERT(0, "SphericalPointDistribution::get() - not specialized for "+toString(N)+".");
57 }
58
59 //!> default radius of the spherical distribution
60 const double Bondlength;
61 //!> precalculated value for root of 3
62 const double SQRT_3;
63};
64
65template <>
66SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<2>()
67{
68 Polygon_t polygon;
69 polygon.push_back( Vector(Bondlength,0.,0.));
70 polygon.push_back( Vector(-Bondlength,0.,0.));
71 ASSERT( polygon.size() == 2,
72 "SphericalPointDistribution::get<2>() - polygon has wrong size.");
73 return polygon;
74}
75
76template <>
77SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<3>()
78{
79 Polygon_t polygon;
80 polygon.push_back( Vector(Bondlength,0.,0.));
81 polygon.push_back( Vector(-Bondlength*0.5, SQRT_3*0.5,0.));
82 polygon.push_back( Vector(-Bondlength*0.5, -SQRT_3*0.5,0.));
83 ASSERT( polygon.size() == 3,
84 "SphericalPointDistribution::get<3>() - polygon has wrong size.");
85 return polygon;
86}
87
88template <>
89SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<4>()
90{
91 Polygon_t polygon;
92 polygon.push_back( Vector(Bondlength,0.,0.));
93 polygon.push_back( Vector(-Bondlength/3.0, Bondlength*2.0*M_SQRT2/3.0,0.));
94 polygon.push_back( Vector(-Bondlength/3.0, -Bondlength*M_SQRT2/3.0, Bondlength*M_SQRT2/SQRT_3));
95 polygon.push_back( Vector(-Bondlength/3.0, -Bondlength*M_SQRT2/3.0, -Bondlength*M_SQRT2/SQRT_3));
96 ASSERT( polygon.size() == 4,
97 "SphericalPointDistribution::get<4>() - polygon has wrong size.");
98 return polygon;
99}
100
101template <>
102SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<5>()
103{
104 Polygon_t polygon;
105 polygon.push_back( Vector(Bondlength,0.,0.));
106 polygon.push_back( Vector(-Bondlength, 0.0, 0.0));
107 polygon.push_back( Vector(0.0, Bondlength, 0.0));
108 polygon.push_back( Vector(0.0, -Bondlength*0.5, Bondlength*SQRT_3*0.5));
109 polygon.push_back( Vector(0.0, -Bondlength*0.5, -Bondlength*SQRT_3*0.5));
110 ASSERT( polygon.size() == 5,
111 "SphericalPointDistribution::get<5>() - polygon has wrong size.");
112 return polygon;
113}
114
115template <>
116SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<6>()
117{
118 Polygon_t polygon;
119 polygon.push_back( Vector(Bondlength,0.,0.));
120 polygon.push_back( Vector(-Bondlength, 0.0, 0.0));
121 polygon.push_back( Vector(0.0, Bondlength, 0.0));
122 polygon.push_back( Vector(0.0, -Bondlength, 0.0));
123 polygon.push_back( Vector(0.0, 0.0, Bondlength));
124 polygon.push_back( Vector(0.0, 0.0, -Bondlength));
125 ASSERT( polygon.size() == 6,
126 "SphericalPointDistribution::get<6>() - polygon has wrong size.");
127 return polygon;
128}
129
130template <>
131SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<7>()
132{
133 Polygon_t polygon;
134 polygon.push_back( Vector(Bondlength,0.,0.));
135 polygon.push_back( Vector(-Bondlength, 0.0, 0.0));
136 polygon.push_back( Vector(0.0, Bondlength, 0.0));
137 polygon.push_back( Vector(0.0, Bondlength*cos(M_PI*0.4), Bondlength*sin(M_PI*0.4)));
138 polygon.push_back( Vector(0.0, Bondlength*cos(M_PI*0.8), Bondlength*sin(M_PI*0.8)));
139 polygon.push_back( Vector(0.0, Bondlength*cos(M_PI*1.2), Bondlength*sin(M_PI*1.2)));
140 polygon.push_back( Vector(0.0, Bondlength*cos(M_PI*1.6), Bondlength*sin(M_PI*1.6)));
141 ASSERT( polygon.size() == 7,
142 "SphericalPointDistribution::get<7>() - polygon has wrong size.");
143 return polygon;
144}
145
146template <>
147SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<8>()
148{
149 Polygon_t polygon;
150 polygon.push_back( Vector(Bondlength,0.,0.));
151 polygon.push_back( Vector(-Bondlength, 0.0, 0.0));
152 polygon.push_back( Vector(-Bondlength/3.0, Bondlength*2.0*M_SQRT2/3.0, 0.0));
153 polygon.push_back( Vector(-Bondlength/3.0, -Bondlength*M_SQRT2/3.0, Bondlength*M_SQRT2/SQRT_3));
154 polygon.push_back( Vector(-Bondlength/3.0, -Bondlength*M_SQRT2/3.0, -Bondlength*M_SQRT2/SQRT_3));
155 polygon.push_back( Vector(Bondlength/3.0, -Bondlength*2.0*M_SQRT2/3.0, 0.0));
156 polygon.push_back( Vector(Bondlength/3.0, Bondlength*M_SQRT2/3.0, -Bondlength*M_SQRT2/SQRT_3));
157 polygon.push_back( Vector(Bondlength/3.0, Bondlength*M_SQRT2/3.0, Bondlength*M_SQRT2/SQRT_3));
158 ASSERT( polygon.size() == 8,
159 "SphericalPointDistribution::get<8>() - polygon has wrong size.");
160 return polygon;
161}
162
163template <>
164SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<9>()
165{
166 Polygon_t polygon;
167 polygon.push_back( Vector(Bondlength,0.,0.));
168 polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), Bondlength*sin(0.4*M_PI), 0.0));
169 polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), -Bondlength*sin(0.4*M_PI), 0.0));
170 polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), 0.0, Bondlength*sin(0.4*M_PI)));
171 polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), 0.0, -Bondlength*sin(0.4*M_PI)));
172 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)));
173 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)));
174 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)));
175 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)));
176 ASSERT( polygon.size() == 9,
177 "SphericalPointDistribution::get<9>() - polygon has wrong size.");
178 return polygon;
179}
180
181template <>
182SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<10>()
183{
184 Polygon_t polygon;
185 polygon.push_back( Vector(Bondlength,0.,0.));
186 polygon.push_back( Vector(-Bondlength, 0.0, 0.0));
187 const double temp_Bondlength = Bondlength*0.5*SQRT_3;
188 polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength, 0.0));
189 polygon.push_back( Vector(temp_Bondlength/SQRT_3, -temp_Bondlength, 0.0));
190 polygon.push_back( Vector(temp_Bondlength/SQRT_3, 0.0, temp_Bondlength));
191 polygon.push_back( Vector(temp_Bondlength/SQRT_3, 0.0, -temp_Bondlength));
192 polygon.push_back( Vector(-temp_Bondlength/SQRT_3, temp_Bondlength*sin(0.25*M_PI), temp_Bondlength*cos(0.25*M_PI)));
193 polygon.push_back( Vector(-temp_Bondlength/SQRT_3, temp_Bondlength*sin(0.75*M_PI), temp_Bondlength*cos(0.75*M_PI)));
194 polygon.push_back( Vector(-temp_Bondlength/SQRT_3, temp_Bondlength*sin(1.25*M_PI), temp_Bondlength*cos(1.25*M_PI)));
195 polygon.push_back( Vector(-temp_Bondlength/SQRT_3, temp_Bondlength*sin(1.75*M_PI), temp_Bondlength*cos(1.75*M_PI)));
196 ASSERT( polygon.size() == 10,
197 "SphericalPointDistribution::get<10>() - polygon has wrong size.");
198 return polygon;
199}
200
201template <>
202SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<11>()
203{
204 Polygon_t polygon;
205 polygon.push_back( Vector(Bondlength,0.,0.));
206 {
207 const double temp_Bondlength = Bondlength*sin(0.4*M_PI);
208 polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), temp_Bondlength, 0.0));
209 polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), temp_Bondlength*cos(0.4*M_PI), temp_Bondlength*sin(0.4*M_PI)));
210 polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), temp_Bondlength*cos(0.8*M_PI), temp_Bondlength*sin(0.8*M_PI)));
211 polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), temp_Bondlength*cos(1.2*M_PI), temp_Bondlength*sin(1.2*M_PI)));
212 polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), temp_Bondlength*cos(1.6*M_PI), temp_Bondlength*sin(1.6*M_PI)));
213 }
214 {
215 const double temp_Bondlength = Bondlength*sin(0.8*M_PI);
216 polygon.push_back( Vector(Bondlength*cos(0.8*M_PI), temp_Bondlength*cos(0.2*M_PI), temp_Bondlength*sin(0.2*M_PI)));
217 polygon.push_back( Vector(Bondlength*cos(0.8*M_PI), temp_Bondlength*cos(0.6*M_PI), temp_Bondlength*sin(0.6*M_PI)));
218 polygon.push_back( Vector(Bondlength*cos(0.8*M_PI), temp_Bondlength*cos(1.0*M_PI), temp_Bondlength*sin(1.0*M_PI)));
219 polygon.push_back( Vector(Bondlength*cos(0.8*M_PI), temp_Bondlength*cos(1.4*M_PI), temp_Bondlength*sin(1.4*M_PI)));
220 polygon.push_back( Vector(Bondlength*cos(0.8*M_PI), temp_Bondlength*cos(1.8*M_PI), temp_Bondlength*sin(1.8*M_PI)));
221 }
222 ASSERT( polygon.size() == 11,
223 "SphericalPointDistribution::get<11>() - polygon has wrong size.");
224 return polygon;
225}
226
227template <>
228SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<12>()
229{
230 Polygon_t polygon;
231 polygon.push_back( Vector(Bondlength,0.,0.));
232 polygon.push_back( Vector(-Bondlength, 0.0, 0.0));
233 const double temp_Bondlength = Bondlength*0.5*SQRT_3;
234 polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength, 0.0));
235 polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength*cos(0.4*M_PI), temp_Bondlength*sin(0.4*M_PI)));
236 polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength*cos(0.8*M_PI), temp_Bondlength*sin(0.8*M_PI)));
237 polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength*cos(1.2*M_PI), temp_Bondlength*sin(1.2*M_PI)));
238 polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength*cos(1.6*M_PI), temp_Bondlength*sin(1.6*M_PI)));
239 polygon.push_back( Vector(-temp_Bondlength/SQRT_3, -temp_Bondlength, 0.0));
240 polygon.push_back( Vector(-temp_Bondlength/SQRT_3, -temp_Bondlength*cos(0.4*M_PI), -temp_Bondlength*sin(0.4*M_PI)));
241 polygon.push_back( Vector(-temp_Bondlength/SQRT_3, -temp_Bondlength*cos(0.8*M_PI), -temp_Bondlength*sin(0.8*M_PI)));
242 polygon.push_back( Vector(-temp_Bondlength/SQRT_3, -temp_Bondlength*cos(1.2*M_PI), -temp_Bondlength*sin(1.2*M_PI)));
243 polygon.push_back( Vector(-temp_Bondlength/SQRT_3, -temp_Bondlength*cos(1.6*M_PI), -temp_Bondlength*sin(1.6*M_PI)));
244 ASSERT( polygon.size() == 12,
245 "SphericalPointDistribution::get<12>() - polygon has wrong size.");
246 return polygon;
247}
248
249template <>
250SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<14>()
251{
252 Polygon_t polygon;
253 polygon.push_back( Vector(Bondlength,0.,0.));
254 polygon.push_back( Vector(-Bondlength, 0.0, 0.0));
255 const double temp_Bondlength = Bondlength*0.5*SQRT_3;
256 polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength, 0.0));
257 polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength*cos(M_PI/3.0), temp_Bondlength*sin(M_PI/3.0)));
258 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)));
259 polygon.push_back( Vector(temp_Bondlength/SQRT_3, -temp_Bondlength, 0.0));
260 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)));
261 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)));
262 polygon.push_back( Vector(-temp_Bondlength/SQRT_3, temp_Bondlength*cos(M_PI/6.0), temp_Bondlength*sin(M_PI/6.0)));
263 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)));
264 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)));
265 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)));
266 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)));
267 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)));
268 ASSERT( polygon.size() == 14,
269 "SphericalPointDistribution::get<14>() - polygon has wrong size.");
270 return polygon;
271}
272
273#endif /* SPHERICALPOINTDISTRIBUTION_HPP_ */
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