source: src/Fragmentation/Exporters/SphericalPointDistribution_getPoints.cpp@ 5776cb

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Last change on this file since 5776cb was 9eb71b3, checked in by Frederik Heber <frederik.heber@…>, 9 years ago

Commented out MemDebug include and Memory::ignore.

  • MemDebug clashes with various allocation operators that use a specific placement in memory. It is so far not possible to wrap new/delete fully. Hence, we stop this effort which so far has forced us to put ever more includes (with clashes) into MemDebug and thereby bloat compilation time.
  • MemDebug does not add that much usefulness which is not also provided by valgrind.
  • Property mode set to 100644
File size: 12.8 KB
RevLine 
[f54930]1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2014 Frederik Heber. All rights reserved.
5 *
6 *
7 * This file is part of MoleCuilder.
8 *
9 * MoleCuilder is free software: you can redistribute it and/or modify
10 * it under the terms of the GNU General Public License as published by
11 * the Free Software Foundation, either version 2 of the License, or
12 * (at your option) any later version.
13 *
14 * MoleCuilder is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
17 * GNU General Public License for more details.
18 *
19 * You should have received a copy of the GNU General Public License
20 * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
21 */
22
23/*
24 * SphericalPointDistribution_getPoints.cpp
25 *
26 * Created on: Jul 12, 2014
27 * Author: heber
28 */
29
30// include config.h
31#ifdef HAVE_CONFIG_H
32#include <config.h>
33#endif
34
[9eb71b3]35//#include "CodePatterns/MemDebug.hpp"
[f54930]36
37#include "SphericalPointDistribution.hpp"
38
39#include "CodePatterns/Assert.hpp"
40
41#include "LinearAlgebra/Vector.hpp"
42
43template <>
[0c42f2]44SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<0>() const
[f54930]45{
46 Polygon_t polygon;
47 ASSERT( polygon.size() == 0,
48 "SphericalPointDistribution::get<0>() - polygon has wrong size.");
49 return polygon;
50}
51
52template <>
[0c42f2]53SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<1>() const
[f54930]54{
55 Polygon_t polygon;
56 polygon.push_back( Vector(Bondlength,0.,0.));
57 ASSERT( polygon.size() == 1,
58 "SphericalPointDistribution::get<1>() - polygon has wrong size.");
59 return polygon;
60}
61
62template <>
[0c42f2]63SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<2>() const
[f54930]64{
65 Polygon_t polygon;
66 polygon.push_back( Vector(Bondlength,0.,0.));
67 polygon.push_back( Vector(-Bondlength,0.,0.));
68 ASSERT( polygon.size() == 2,
69 "SphericalPointDistribution::get<2>() - polygon has wrong size.");
70 return polygon;
71}
72
73template <>
[0c42f2]74SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<3>() const
[f54930]75{
76 Polygon_t polygon;
77 polygon.push_back( Vector(Bondlength,0.,0.));
78 polygon.push_back( Vector(-Bondlength*0.5, SQRT_3*0.5,0.));
79 polygon.push_back( Vector(-Bondlength*0.5, -SQRT_3*0.5,0.));
80 ASSERT( polygon.size() == 3,
81 "SphericalPointDistribution::get<3>() - polygon has wrong size.");
82 return polygon;
83}
84
85template <>
[0c42f2]86SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<4>() const
[f54930]87{
88 Polygon_t polygon;
89 polygon.push_back( Vector(Bondlength,0.,0.));
90 polygon.push_back( Vector(-Bondlength/3.0, Bondlength*2.0*M_SQRT2/3.0,0.));
91 polygon.push_back( Vector(-Bondlength/3.0, -Bondlength*M_SQRT2/3.0, Bondlength*M_SQRT2/SQRT_3));
92 polygon.push_back( Vector(-Bondlength/3.0, -Bondlength*M_SQRT2/3.0, -Bondlength*M_SQRT2/SQRT_3));
93 ASSERT( polygon.size() == 4,
94 "SphericalPointDistribution::get<4>() - polygon has wrong size.");
95 return polygon;
96}
97
98template <>
[0c42f2]99SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<5>() const
[f54930]100{
101 Polygon_t polygon;
102 polygon.push_back( Vector(Bondlength,0.,0.));
103 polygon.push_back( Vector(-Bondlength, 0.0, 0.0));
104 polygon.push_back( Vector(0.0, Bondlength, 0.0));
105 polygon.push_back( Vector(0.0, -Bondlength*0.5, Bondlength*SQRT_3*0.5));
106 polygon.push_back( Vector(0.0, -Bondlength*0.5, -Bondlength*SQRT_3*0.5));
107 ASSERT( polygon.size() == 5,
108 "SphericalPointDistribution::get<5>() - polygon has wrong size.");
109 return polygon;
110}
111
112template <>
[0c42f2]113SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<6>() const
[f54930]114{
115 Polygon_t polygon;
116 polygon.push_back( Vector(Bondlength,0.,0.));
117 polygon.push_back( Vector(-Bondlength, 0.0, 0.0));
118 polygon.push_back( Vector(0.0, Bondlength, 0.0));
119 polygon.push_back( Vector(0.0, -Bondlength, 0.0));
120 polygon.push_back( Vector(0.0, 0.0, Bondlength));
121 polygon.push_back( Vector(0.0, 0.0, -Bondlength));
122 ASSERT( polygon.size() == 6,
123 "SphericalPointDistribution::get<6>() - polygon has wrong size.");
124 return polygon;
125}
126
127template <>
[0c42f2]128SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<7>() const
[f54930]129{
130 Polygon_t polygon;
131 polygon.push_back( Vector(Bondlength,0.,0.));
132 polygon.push_back( Vector(-Bondlength, 0.0, 0.0));
133 polygon.push_back( Vector(0.0, Bondlength, 0.0));
134 polygon.push_back( Vector(0.0, Bondlength*cos(M_PI*0.4), Bondlength*sin(M_PI*0.4)));
135 polygon.push_back( Vector(0.0, Bondlength*cos(M_PI*0.8), Bondlength*sin(M_PI*0.8)));
136 polygon.push_back( Vector(0.0, Bondlength*cos(M_PI*1.2), Bondlength*sin(M_PI*1.2)));
137 polygon.push_back( Vector(0.0, Bondlength*cos(M_PI*1.6), Bondlength*sin(M_PI*1.6)));
138 ASSERT( polygon.size() == 7,
139 "SphericalPointDistribution::get<7>() - polygon has wrong size.");
140 return polygon;
141}
142
143template <>
[0c42f2]144SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<8>() const
[f54930]145{
146 Polygon_t polygon;
147 polygon.push_back( Vector(Bondlength,0.,0.));
148 polygon.push_back( Vector(-Bondlength, 0.0, 0.0));
149 polygon.push_back( Vector(-Bondlength/3.0, Bondlength*2.0*M_SQRT2/3.0, 0.0));
150 polygon.push_back( Vector(-Bondlength/3.0, -Bondlength*M_SQRT2/3.0, Bondlength*M_SQRT2/SQRT_3));
151 polygon.push_back( Vector(-Bondlength/3.0, -Bondlength*M_SQRT2/3.0, -Bondlength*M_SQRT2/SQRT_3));
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 ASSERT( polygon.size() == 8,
156 "SphericalPointDistribution::get<8>() - polygon has wrong size.");
157 return polygon;
158}
159
160template <>
[0c42f2]161SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<9>() const
[f54930]162{
163 Polygon_t polygon;
164 polygon.push_back( Vector(Bondlength,0.,0.));
165 polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), Bondlength*sin(0.4*M_PI), 0.0));
166 polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), -Bondlength*sin(0.4*M_PI), 0.0));
167 polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), 0.0, Bondlength*sin(0.4*M_PI)));
168 polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), 0.0, -Bondlength*sin(0.4*M_PI)));
169 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)));
170 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)));
171 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)));
172 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)));
173 ASSERT( polygon.size() == 9,
174 "SphericalPointDistribution::get<9>() - polygon has wrong size.");
175 return polygon;
176}
177
178template <>
[0c42f2]179SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<10>() const
[f54930]180{
181 Polygon_t polygon;
182 polygon.push_back( Vector(Bondlength,0.,0.));
183 polygon.push_back( Vector(-Bondlength, 0.0, 0.0));
184 const double temp_Bondlength = Bondlength*0.5*SQRT_3;
185 polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength, 0.0));
186 polygon.push_back( Vector(temp_Bondlength/SQRT_3, -temp_Bondlength, 0.0));
187 polygon.push_back( Vector(temp_Bondlength/SQRT_3, 0.0, temp_Bondlength));
188 polygon.push_back( Vector(temp_Bondlength/SQRT_3, 0.0, -temp_Bondlength));
189 polygon.push_back( Vector(-temp_Bondlength/SQRT_3, temp_Bondlength*sin(0.25*M_PI), temp_Bondlength*cos(0.25*M_PI)));
190 polygon.push_back( Vector(-temp_Bondlength/SQRT_3, temp_Bondlength*sin(0.75*M_PI), temp_Bondlength*cos(0.75*M_PI)));
191 polygon.push_back( Vector(-temp_Bondlength/SQRT_3, temp_Bondlength*sin(1.25*M_PI), temp_Bondlength*cos(1.25*M_PI)));
192 polygon.push_back( Vector(-temp_Bondlength/SQRT_3, temp_Bondlength*sin(1.75*M_PI), temp_Bondlength*cos(1.75*M_PI)));
193 ASSERT( polygon.size() == 10,
194 "SphericalPointDistribution::get<10>() - polygon has wrong size.");
195 return polygon;
196}
197
198template <>
[0c42f2]199SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<11>() const
[f54930]200{
201 Polygon_t polygon;
202 polygon.push_back( Vector(Bondlength,0.,0.));
203 {
204 const double temp_Bondlength = Bondlength*sin(0.4*M_PI);
205 polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), temp_Bondlength, 0.0));
206 polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), temp_Bondlength*cos(0.4*M_PI), temp_Bondlength*sin(0.4*M_PI)));
207 polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), temp_Bondlength*cos(0.8*M_PI), temp_Bondlength*sin(0.8*M_PI)));
208 polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), temp_Bondlength*cos(1.2*M_PI), temp_Bondlength*sin(1.2*M_PI)));
209 polygon.push_back( Vector(Bondlength*cos(0.4*M_PI), temp_Bondlength*cos(1.6*M_PI), temp_Bondlength*sin(1.6*M_PI)));
210 }
211 {
212 const double temp_Bondlength = Bondlength*sin(0.8*M_PI);
213 polygon.push_back( Vector(Bondlength*cos(0.8*M_PI), temp_Bondlength*cos(0.2*M_PI), temp_Bondlength*sin(0.2*M_PI)));
214 polygon.push_back( Vector(Bondlength*cos(0.8*M_PI), temp_Bondlength*cos(0.6*M_PI), temp_Bondlength*sin(0.6*M_PI)));
215 polygon.push_back( Vector(Bondlength*cos(0.8*M_PI), temp_Bondlength*cos(1.0*M_PI), temp_Bondlength*sin(1.0*M_PI)));
216 polygon.push_back( Vector(Bondlength*cos(0.8*M_PI), temp_Bondlength*cos(1.4*M_PI), temp_Bondlength*sin(1.4*M_PI)));
217 polygon.push_back( Vector(Bondlength*cos(0.8*M_PI), temp_Bondlength*cos(1.8*M_PI), temp_Bondlength*sin(1.8*M_PI)));
218 }
219 ASSERT( polygon.size() == 11,
220 "SphericalPointDistribution::get<11>() - polygon has wrong size.");
221 return polygon;
222}
223
224template <>
[0c42f2]225SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<12>() const
[f54930]226{
227 Polygon_t polygon;
228 polygon.push_back( Vector(Bondlength,0.,0.));
229 polygon.push_back( Vector(-Bondlength, 0.0, 0.0));
230 const double temp_Bondlength = Bondlength*0.5*SQRT_3;
231 polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength, 0.0));
232 polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength*cos(0.4*M_PI), temp_Bondlength*sin(0.4*M_PI)));
233 polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength*cos(0.8*M_PI), temp_Bondlength*sin(0.8*M_PI)));
234 polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength*cos(1.2*M_PI), temp_Bondlength*sin(1.2*M_PI)));
235 polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength*cos(1.6*M_PI), temp_Bondlength*sin(1.6*M_PI)));
236 polygon.push_back( Vector(-temp_Bondlength/SQRT_3, -temp_Bondlength, 0.0));
237 polygon.push_back( Vector(-temp_Bondlength/SQRT_3, -temp_Bondlength*cos(0.4*M_PI), -temp_Bondlength*sin(0.4*M_PI)));
238 polygon.push_back( Vector(-temp_Bondlength/SQRT_3, -temp_Bondlength*cos(0.8*M_PI), -temp_Bondlength*sin(0.8*M_PI)));
239 polygon.push_back( Vector(-temp_Bondlength/SQRT_3, -temp_Bondlength*cos(1.2*M_PI), -temp_Bondlength*sin(1.2*M_PI)));
240 polygon.push_back( Vector(-temp_Bondlength/SQRT_3, -temp_Bondlength*cos(1.6*M_PI), -temp_Bondlength*sin(1.6*M_PI)));
241 ASSERT( polygon.size() == 12,
242 "SphericalPointDistribution::get<12>() - polygon has wrong size.");
243 return polygon;
244}
245
246template <>
[0c42f2]247SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<14>() const
[f54930]248{
249 Polygon_t polygon;
250 polygon.push_back( Vector(Bondlength,0.,0.));
251 polygon.push_back( Vector(-Bondlength, 0.0, 0.0));
252 const double temp_Bondlength = Bondlength*0.5*SQRT_3;
253 polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength, 0.0));
254 polygon.push_back( Vector(temp_Bondlength/SQRT_3, temp_Bondlength*cos(M_PI/3.0), temp_Bondlength*sin(M_PI/3.0)));
255 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)));
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(4.0*M_PI/3.0), temp_Bondlength*sin(4.0*M_PI/3.0)));
258 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)));
259 polygon.push_back( Vector(-temp_Bondlength/SQRT_3, temp_Bondlength*cos(M_PI/6.0), temp_Bondlength*sin(M_PI/6.0)));
260 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)));
261 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)));
262 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)));
263 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)));
264 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)));
265 ASSERT( polygon.size() == 14,
266 "SphericalPointDistribution::get<14>() - polygon has wrong size.");
267 return polygon;
268}
269
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