| 1 | /* | 
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| 2 | * Project: MoleCuilder | 
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| 3 | * Description: creates and alters molecular systems | 
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| 4 | * Copyright (C)  2010-2012 University of Bonn. All rights reserved. | 
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| 5 | * | 
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| 6 | * | 
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| 7 | *   This file is part of MoleCuilder. | 
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| 8 | * | 
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| 9 | *    MoleCuilder is free software: you can redistribute it and/or modify | 
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| 10 | *    it under the terms of the GNU General Public License as published by | 
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| 11 | *    the Free Software Foundation, either version 2 of the License, or | 
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| 12 | *    (at your option) any later version. | 
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| 13 | * | 
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| 14 | *    MoleCuilder is distributed in the hope that it will be useful, | 
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| 15 | *    but WITHOUT ANY WARRANTY; without even the implied warranty of | 
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| 16 | *    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the | 
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| 17 | *    GNU General Public License for more details. | 
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| 18 | * | 
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| 19 | *    You should have received a copy of the GNU General Public License | 
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| 20 | *    along with MoleCuilder.  If not, see <http://www.gnu.org/licenses/>. | 
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| 21 | */ | 
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| 22 |  | 
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| 23 | /* | 
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| 24 | * Shape.cpp | 
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| 25 | * | 
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| 26 | *  Created on: Jun 18, 2010 | 
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| 27 | *      Author: crueger | 
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| 28 | */ | 
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| 29 |  | 
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| 30 | // include config.h | 
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| 31 | #ifdef HAVE_CONFIG_H | 
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| 32 | #include <config.h> | 
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| 33 | #endif | 
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| 34 |  | 
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| 35 | #include "CodePatterns/MemDebug.hpp" | 
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| 36 |  | 
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| 37 | #include "CodePatterns/Assert.hpp" | 
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| 38 | #include "LinearAlgebra/Vector.hpp" | 
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| 39 |  | 
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| 40 | #include "Shapes/Shape.hpp" | 
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| 41 | #include "Shapes/Shape_impl.hpp" | 
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| 42 | #include "Shapes/ShapeExceptions.hpp" | 
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| 43 | #include "Shapes/ShapeType.hpp" | 
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| 44 |  | 
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| 45 | #include "Tesselation/ApproximateShapeArea.hpp" | 
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| 46 | #include "Tesselation/ApproximateShapeVolume.hpp" | 
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| 47 |  | 
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| 48 | #include <algorithm> | 
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| 49 | #include <limits> | 
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| 50 | #include <string> | 
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| 51 |  | 
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| 52 |  | 
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| 53 | Shape::Shape(const Shape& src) : | 
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| 54 | impl(src.getImpl()), name(src.getName()) | 
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| 55 | {} | 
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| 56 |  | 
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| 57 | Shape::~Shape(){} | 
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| 58 |  | 
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| 59 | bool Shape::isInside(const Vector &point) const{ | 
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| 60 | return impl->isInside(point); | 
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| 61 | } | 
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| 62 |  | 
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| 63 | bool Shape::isOnSurface(const Vector &point) const{ | 
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| 64 | return impl->isOnSurface(point); | 
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| 65 | } | 
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| 66 |  | 
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| 67 | Vector Shape::getNormal(const Vector &point) const throw (NotOnSurfaceException){ | 
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| 68 | return impl->getNormal(point); | 
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| 69 | } | 
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| 70 |  | 
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| 71 | Vector Shape::getCenter() const{ | 
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| 72 | return impl->getCenter(); | 
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| 73 | } | 
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| 74 |  | 
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| 75 | double Shape::getRadius() const{ | 
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| 76 | return impl->getRadius(); | 
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| 77 | } | 
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| 78 |  | 
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| 79 | void Shape::setName(const std::string &_name){ | 
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| 80 | name = _name; | 
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| 81 | } | 
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| 82 |  | 
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| 83 | std::string Shape::getName() const{ | 
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| 84 | return name; | 
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| 85 | } | 
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| 86 |  | 
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| 87 | /** Returns the volume of the Shape. | 
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| 88 | * | 
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| 89 | * If the underlying implementation does not have a working implementation, | 
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| 90 | * i.e. returns -1., then we use an approximate method to calculate the | 
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| 91 | * volume via a mesh of grid points and checking for isInside (basically | 
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| 92 | * a Monte-Carlo integration of the volume). | 
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| 93 | * | 
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| 94 | * \return volume of the shape | 
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| 95 | */ | 
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| 96 | double Shape::getVolume() const | 
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| 97 | { | 
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| 98 | const double volume = impl->getVolume(); | 
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| 99 | if (volume  != -1.) { | 
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| 100 | return volume; | 
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| 101 | } else { | 
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| 102 | ApproximateShapeVolume Approximator(*this); | 
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| 103 | return Approximator(); | 
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| 104 | } | 
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| 105 | } | 
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| 106 |  | 
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| 107 | /** Returns the surface area of the Shape. | 
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| 108 | * | 
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| 109 | * If the underlying implementation does not have a working implementation, | 
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| 110 | * i.e. returns -1., then we use the working filling of the shapes surface | 
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| 111 | * with points and subsequent tesselation and obtaining the approximate | 
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| 112 | * surface area therefrom. | 
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| 113 | * | 
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| 114 | * @return surface area of the Shape | 
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| 115 | */ | 
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| 116 | double Shape::getSurfaceArea() const | 
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| 117 | { | 
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| 118 | const double surfacearea = impl->getSurfaceArea(); | 
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| 119 | if (surfacearea != -1.) { | 
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| 120 | return surfacearea; | 
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| 121 | } else { | 
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| 122 | ApproximateShapeArea Approximator(*this); | 
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| 123 | return Approximator(); | 
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| 124 | } | 
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| 125 | } | 
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| 126 |  | 
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| 127 | LineSegmentSet Shape::getLineIntersections(const Line &line) const{ | 
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| 128 | return impl->getLineIntersections(line); | 
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| 129 | } | 
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| 130 |  | 
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| 131 | std::vector<Vector> Shape::getHomogeneousPointsOnSurface(const size_t N) const { | 
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| 132 | return impl->getHomogeneousPointsOnSurface(N); | 
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| 133 | } | 
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| 134 |  | 
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| 135 | std::vector<Vector> Shape::getHomogeneousPointsInVolume(const size_t N) const { | 
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| 136 | return impl->getHomogeneousPointsInVolume(N); | 
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| 137 | } | 
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| 138 |  | 
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| 139 | Shape::Shape(Shape::impl_ptr _impl) : | 
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| 140 | impl(_impl) | 
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| 141 | {} | 
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| 142 |  | 
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| 143 | Shape &Shape::operator=(const Shape& rhs){ | 
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| 144 | if(&rhs!=this){ | 
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| 145 | impl=rhs.getImpl(); | 
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| 146 | } | 
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| 147 | return *this; | 
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| 148 | } | 
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| 149 |  | 
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| 150 | bool Shape::operator==(const Shape &rhs) const{ | 
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| 151 | return (this->getType() == rhs.getType()); | 
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| 152 | } | 
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| 153 |  | 
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| 154 | std::string Shape::toString() const{ | 
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| 155 | return impl->toString(); | 
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| 156 | } | 
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| 157 |  | 
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| 158 | enum ShapeType Shape::getType() const{ | 
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| 159 | return impl->getType(); | 
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| 160 | } | 
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| 161 |  | 
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| 162 | Shape::impl_ptr Shape::getImpl() const{ | 
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| 163 | return impl; | 
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| 164 | } | 
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| 165 |  | 
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| 166 | // allows arbitrary friendship, but only if implementation is known | 
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| 167 | Shape::impl_ptr getShapeImpl(const Shape &shape){ | 
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| 168 | return shape.getImpl(); | 
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| 169 | } | 
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| 170 |  | 
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| 171 | /***************************** Some simple Shapes ***************************/ | 
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| 172 |  | 
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| 173 | Shape Everywhere(){ | 
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| 174 | static Shape::impl_ptr impl = Shape::impl_ptr(new Everywhere_impl()); | 
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| 175 | return Shape(impl); | 
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| 176 | } | 
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| 177 |  | 
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| 178 | Shape Nowhere(){ | 
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| 179 | static Shape::impl_ptr impl = Shape::impl_ptr(new Nowhere_impl()); | 
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| 180 | return Shape(impl); | 
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| 181 | } | 
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| 182 |  | 
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| 183 | /****************************** Operators ***********************************/ | 
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| 184 |  | 
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| 185 | // AND | 
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| 186 |  | 
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| 187 | AndShape_impl::AndShape_impl(const Shape::impl_ptr &_lhs, const Shape::impl_ptr &_rhs) : | 
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| 188 | lhs(_lhs),rhs(_rhs) | 
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| 189 | {} | 
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| 190 |  | 
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| 191 | AndShape_impl::~AndShape_impl(){} | 
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| 192 |  | 
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| 193 | bool AndShape_impl::isInside(const Vector &point) const{ | 
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| 194 | return lhs->isInside(point) && rhs->isInside(point); | 
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| 195 | } | 
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| 196 |  | 
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| 197 | bool AndShape_impl::isOnSurface(const Vector &point) const{ | 
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| 198 | // check the number of surfaces that this point is on | 
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| 199 | int surfaces =0; | 
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| 200 | surfaces += lhs->isOnSurface(point); | 
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| 201 | surfaces += rhs->isOnSurface(point); | 
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| 202 |  | 
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| 203 | switch(surfaces){ | 
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| 204 | case 0: | 
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| 205 | return false; | 
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| 206 | // no break necessary | 
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| 207 | case 1: | 
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| 208 | // if it is inside for the object where it does not lie on | 
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| 209 | // the surface the whole point lies inside | 
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| 210 | return (lhs->isOnSurface(point) && rhs->isInside(point)) || | 
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| 211 | (rhs->isOnSurface(point) && lhs->isInside(point)); | 
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| 212 | // no break necessary | 
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| 213 | case 2: | 
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| 214 | { | 
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| 215 | // it lies on both Shapes... could be an edge or an inner point | 
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| 216 | // test the direction of the normals | 
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| 217 | Vector direction=lhs->getNormal(point)+rhs->getNormal(point); | 
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| 218 | // if the directions are opposite we lie on the inside | 
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| 219 | return !direction.IsZero(); | 
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| 220 | } | 
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| 221 | // no break necessary | 
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| 222 | default: | 
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| 223 | // if this happens there is something wrong | 
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| 224 | ASSERT(0,"Default case should have never been used"); | 
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| 225 | } | 
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| 226 | return false; // never reached | 
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| 227 | } | 
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| 228 |  | 
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| 229 | Vector AndShape_impl::getNormal(const Vector &point) const throw (NotOnSurfaceException){ | 
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| 230 | Vector res; | 
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| 231 | if(!isOnSurface(point)){ | 
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| 232 | throw NotOnSurfaceException() << ShapeVector(&point); | 
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| 233 | } | 
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| 234 | res += lhs->isOnSurface(point)?lhs->getNormal(point):zeroVec; | 
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| 235 | res += rhs->isOnSurface(point)?rhs->getNormal(point):zeroVec; | 
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| 236 | res.Normalize(); | 
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| 237 | return res; | 
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| 238 | } | 
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| 239 |  | 
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| 240 | Vector AndShape_impl::getCenter() const | 
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| 241 | { | 
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| 242 | // calculate closest position on sphere surface to other center .. | 
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| 243 | const Vector rhsDistance = rhs->getCenter() + rhs->getRadius()*((lhs->getCenter() - rhs->getCenter()).getNormalized()); | 
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| 244 | const Vector lhsDistance = lhs->getCenter() + lhs->getRadius()*((rhs->getCenter() - lhs->getCenter()).getNormalized()); | 
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| 245 | // .. and then it's right in between those two | 
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| 246 | return 0.5*(rhsDistance + lhsDistance); | 
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| 247 | } | 
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| 248 |  | 
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| 249 | double AndShape_impl::getRadius() const | 
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| 250 | { | 
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| 251 | const double distance = (lhs->getCenter() - rhs->getCenter()).Norm(); | 
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| 252 | const double minradii = std::min(lhs->getRadius(), rhs->getRadius()); | 
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| 253 | // if no intersection | 
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| 254 | if (distance > (lhs->getRadius() + rhs->getRadius())) | 
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| 255 | return 0.; | 
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| 256 | else // if intersection it can only be the smaller one | 
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| 257 | return minradii; | 
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| 258 | } | 
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| 259 |  | 
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| 260 | double AndShape_impl::getVolume() const | 
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| 261 | { | 
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| 262 | // TODO | 
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| 263 | return -1.; | 
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| 264 | } | 
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| 265 |  | 
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| 266 | double AndShape_impl::getSurfaceArea() const | 
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| 267 | { | 
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| 268 | // TODO | 
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| 269 | return -1.; | 
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| 270 | } | 
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| 271 |  | 
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| 272 | LineSegmentSet AndShape_impl::getLineIntersections(const Line &line) const{ | 
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| 273 | return intersect(lhs->getLineIntersections(line),rhs->getLineIntersections(line)); | 
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| 274 | } | 
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| 275 |  | 
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| 276 | std::string AndShape_impl::toString() const{ | 
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| 277 | return std::string("(") + lhs->toString() + std::string("&&") + rhs->toString() + std::string(")"); | 
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| 278 | } | 
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| 279 |  | 
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| 280 | enum ShapeType AndShape_impl::getType() const{ | 
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| 281 | return CombinedType; | 
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| 282 | } | 
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| 283 |  | 
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| 284 | std::vector<Vector> AndShape_impl::getHomogeneousPointsOnSurface(const size_t N) const { | 
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| 285 | std::vector<Vector> PointsOnSurface_lhs = lhs->getHomogeneousPointsOnSurface(N); | 
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| 286 | std::vector<Vector> PointsOnSurface_rhs = rhs->getHomogeneousPointsOnSurface(N); | 
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| 287 | std::vector<Vector> PointsOnSurface; | 
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| 288 |  | 
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| 289 | for (std::vector<Vector>::const_iterator iter = PointsOnSurface_lhs.begin(); iter != PointsOnSurface_lhs.end(); ++iter) { | 
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| 290 | if (rhs->isInside(*iter)) | 
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| 291 | PointsOnSurface.push_back(*iter); | 
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| 292 | } | 
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| 293 | for (std::vector<Vector>::const_iterator iter = PointsOnSurface_rhs.begin(); iter != PointsOnSurface_rhs.end(); ++iter) { | 
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| 294 | if (lhs->isInside(*iter)) | 
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| 295 | PointsOnSurface.push_back(*iter); | 
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| 296 | } | 
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| 297 |  | 
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| 298 | return PointsOnSurface; | 
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| 299 | } | 
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| 300 |  | 
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| 301 | std::vector<Vector> AndShape_impl::getHomogeneousPointsInVolume(const size_t N) const { | 
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| 302 | ASSERT(0, | 
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| 303 | "AndShape_impl::getHomogeneousPointsInVolume() - not implemented."); | 
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| 304 | return std::vector<Vector>(); | 
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| 305 | } | 
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| 306 |  | 
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| 307 |  | 
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| 308 | Shape operator&&(const Shape &lhs,const Shape &rhs){ | 
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| 309 | Shape::impl_ptr newImpl = Shape::impl_ptr(new AndShape_impl(getShapeImpl(lhs),getShapeImpl(rhs))); | 
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| 310 | return Shape(newImpl); | 
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| 311 | } | 
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| 312 |  | 
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| 313 | // OR | 
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| 314 |  | 
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| 315 | OrShape_impl::OrShape_impl(const Shape::impl_ptr &_lhs, const Shape::impl_ptr &_rhs) : | 
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| 316 | lhs(_lhs),rhs(_rhs) | 
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| 317 | {} | 
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| 318 |  | 
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| 319 | OrShape_impl::~OrShape_impl(){} | 
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| 320 |  | 
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| 321 | bool OrShape_impl::isInside(const Vector &point) const{ | 
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| 322 | return rhs->isInside(point) || lhs->isInside(point); | 
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| 323 | } | 
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| 324 |  | 
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| 325 | bool OrShape_impl::isOnSurface(const Vector &point) const{ | 
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| 326 | // check the number of surfaces that this point is on | 
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| 327 | int surfaces =0; | 
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| 328 | surfaces += lhs->isOnSurface(point); | 
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| 329 | surfaces += rhs->isOnSurface(point); | 
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| 330 |  | 
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| 331 | switch(surfaces){ | 
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| 332 | case 0: | 
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| 333 | return false; | 
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| 334 | // no break necessary | 
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| 335 | case 1: | 
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| 336 | // if it is inside for the object where it does not lie on | 
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| 337 | // the surface the whole point lies inside | 
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| 338 | return (lhs->isOnSurface(point) && !rhs->isInside(point)) || | 
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| 339 | (rhs->isOnSurface(point) && !lhs->isInside(point)); | 
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| 340 | // no break necessary | 
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| 341 | case 2: | 
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| 342 | { | 
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| 343 | // it lies on both Shapes... could be an edge or an inner point | 
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| 344 | // test the direction of the normals | 
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| 345 | Vector direction=lhs->getNormal(point)+rhs->getNormal(point); | 
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| 346 | // if the directions are opposite we lie on the inside | 
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| 347 | return !direction.IsZero(); | 
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| 348 | } | 
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| 349 | // no break necessary | 
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| 350 | default: | 
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| 351 | // if this happens there is something wrong | 
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| 352 | ASSERT(0,"Default case should have never been used"); | 
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| 353 | } | 
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| 354 | return false; // never reached | 
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| 355 | } | 
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| 356 |  | 
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| 357 | Vector OrShape_impl::getNormal(const Vector &point) const throw (NotOnSurfaceException){ | 
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| 358 | Vector res; | 
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| 359 | if(!isOnSurface(point)){ | 
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| 360 | throw NotOnSurfaceException() << ShapeVector(&point); | 
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| 361 | } | 
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| 362 | res += lhs->isOnSurface(point)?lhs->getNormal(point):zeroVec; | 
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| 363 | res += rhs->isOnSurface(point)?rhs->getNormal(point):zeroVec; | 
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| 364 | res.Normalize(); | 
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| 365 | return res; | 
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| 366 | } | 
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| 367 |  | 
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| 368 | Vector OrShape_impl::getCenter() const | 
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| 369 | { | 
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| 370 | // calculate furthest position on sphere surface to other center .. | 
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| 371 | const Vector rhsDistance = rhs->getCenter() + rhs->getRadius()*((rhs->getCenter() - lhs->getCenter()).getNormalized()); | 
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| 372 | const Vector lhsDistance = lhs->getCenter() + lhs->getRadius()*((lhs->getCenter() - rhs->getCenter()).getNormalized()); | 
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| 373 | // .. and then it's right in between those two | 
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| 374 | return .5*(rhsDistance + lhsDistance); | 
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| 375 | } | 
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| 376 |  | 
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| 377 | double OrShape_impl::getRadius() const | 
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| 378 | { | 
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| 379 | const Vector rhsDistance = rhs->getCenter() + rhs->getRadius()*((rhs->getCenter() - lhs->getCenter()).getNormalized()); | 
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| 380 | const Vector lhsDistance = lhs->getCenter() + lhs->getRadius()*((lhs->getCenter() - rhs->getCenter()).getNormalized()); | 
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| 381 | return .5*(rhsDistance - lhsDistance).Norm(); | 
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| 382 | } | 
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| 383 |  | 
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| 384 | double OrShape_impl::getVolume() const | 
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| 385 | { | 
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| 386 | // TODO | 
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| 387 | return -1.; | 
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| 388 | } | 
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| 389 |  | 
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| 390 | double OrShape_impl::getSurfaceArea() const | 
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| 391 | { | 
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| 392 | // TODO | 
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| 393 | return -1.; | 
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| 394 | } | 
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| 395 |  | 
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| 396 | LineSegmentSet OrShape_impl::getLineIntersections(const Line &line) const{ | 
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| 397 | return merge(lhs->getLineIntersections(line),rhs->getLineIntersections(line)); | 
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| 398 | } | 
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| 399 |  | 
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| 400 | std::string OrShape_impl::toString() const{ | 
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| 401 | return std::string("(") + lhs->toString() + std::string("||") + rhs->toString() + std::string(")"); | 
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| 402 | } | 
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| 403 |  | 
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| 404 | enum ShapeType OrShape_impl::getType() const{ | 
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| 405 | return CombinedType; | 
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| 406 | } | 
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| 407 |  | 
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| 408 | std::vector<Vector> OrShape_impl::getHomogeneousPointsOnSurface(const size_t N) const { | 
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| 409 | std::vector<Vector> PointsOnSurface_lhs = lhs->getHomogeneousPointsOnSurface(N); | 
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| 410 | std::vector<Vector> PointsOnSurface_rhs = rhs->getHomogeneousPointsOnSurface(N); | 
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| 411 | std::vector<Vector> PointsOnSurface; | 
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| 412 |  | 
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| 413 | for (std::vector<Vector>::const_iterator iter = PointsOnSurface_lhs.begin(); iter != PointsOnSurface_lhs.end(); ++iter) { | 
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| 414 | if (!rhs->isInside(*iter)) | 
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| 415 | PointsOnSurface.push_back(*iter); | 
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| 416 | } | 
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| 417 | for (std::vector<Vector>::const_iterator iter = PointsOnSurface_rhs.begin(); iter != PointsOnSurface_rhs.end(); ++iter) { | 
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| 418 | if (!lhs->isInside(*iter)) | 
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| 419 | PointsOnSurface.push_back(*iter); | 
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| 420 | } | 
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| 421 |  | 
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| 422 | return PointsOnSurface; | 
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| 423 | } | 
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| 424 |  | 
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| 425 | std::vector<Vector> OrShape_impl::getHomogeneousPointsInVolume(const size_t N) const { | 
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| 426 | ASSERT(0, | 
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| 427 | "OrShape_impl::getHomogeneousPointsInVolume() - not implemented."); | 
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| 428 | return std::vector<Vector>(); | 
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| 429 | } | 
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| 430 |  | 
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| 431 | Shape operator||(const Shape &lhs,const Shape &rhs){ | 
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| 432 | Shape::impl_ptr newImpl = Shape::impl_ptr(new OrShape_impl(getShapeImpl(lhs),getShapeImpl(rhs))); | 
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| 433 | return Shape(newImpl); | 
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| 434 | } | 
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| 435 |  | 
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| 436 | // NOT | 
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| 437 |  | 
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| 438 | NotShape_impl::NotShape_impl(const Shape::impl_ptr &_arg) : | 
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| 439 | arg(_arg) | 
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| 440 | {} | 
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| 441 |  | 
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| 442 | NotShape_impl::~NotShape_impl(){} | 
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| 443 |  | 
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| 444 | bool NotShape_impl::isInside(const Vector &point) const{ | 
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| 445 | return !arg->isInside(point); | 
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| 446 | } | 
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| 447 |  | 
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| 448 | bool NotShape_impl::isOnSurface(const Vector &point) const{ | 
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| 449 | return arg->isOnSurface(point); | 
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| 450 | } | 
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| 451 |  | 
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| 452 | Vector NotShape_impl::getNormal(const Vector &point) const throw(NotOnSurfaceException){ | 
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| 453 | return -1.*arg->getNormal(point); | 
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| 454 | } | 
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| 455 |  | 
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| 456 | Vector NotShape_impl::getCenter() const | 
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| 457 | { | 
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| 458 | return arg->getCenter(); | 
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| 459 | } | 
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| 460 |  | 
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| 461 | double NotShape_impl::getRadius() const | 
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| 462 | { | 
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| 463 | return std::numeric_limits<double>::infinity(); | 
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| 464 | } | 
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| 465 |  | 
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| 466 | double NotShape_impl::getVolume() const | 
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| 467 | { | 
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| 468 | // TODO | 
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| 469 | return -1.; //-arg->getVolume(); | 
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| 470 | } | 
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| 471 |  | 
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| 472 | double NotShape_impl::getSurfaceArea() const | 
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| 473 | { | 
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| 474 | // TODO | 
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| 475 | return -1.; // -arg->getSurfaceArea(); | 
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| 476 | } | 
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| 477 |  | 
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| 478 | LineSegmentSet NotShape_impl::getLineIntersections(const Line &line) const{ | 
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| 479 | return invert(arg->getLineIntersections(line)); | 
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| 480 | } | 
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| 481 |  | 
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| 482 | std::string NotShape_impl::toString() const{ | 
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| 483 | return std::string("!") + arg->toString(); | 
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| 484 | } | 
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| 485 |  | 
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| 486 | enum ShapeType NotShape_impl::getType() const{ | 
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| 487 | return CombinedType; | 
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| 488 | } | 
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| 489 |  | 
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| 490 | std::vector<Vector> NotShape_impl::getHomogeneousPointsOnSurface(const size_t N) const { | 
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| 491 | // surfaces are the same, only normal direction is different | 
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| 492 | return arg->getHomogeneousPointsOnSurface(N); | 
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| 493 | } | 
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| 494 |  | 
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| 495 | std::vector<Vector> NotShape_impl::getHomogeneousPointsInVolume(const size_t N) const { | 
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| 496 | ASSERT(0, | 
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| 497 | "NotShape_impl::getHomogeneousPointsInVolume() - not implemented."); | 
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| 498 | return std::vector<Vector>(); | 
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| 499 | } | 
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| 500 |  | 
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| 501 | Shape operator!(const Shape &arg){ | 
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| 502 | Shape::impl_ptr newImpl = Shape::impl_ptr(new NotShape_impl(getShapeImpl(arg))); | 
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| 503 | return Shape(newImpl); | 
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| 504 | } | 
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| 505 |  | 
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| 506 | /**************** global operations *********************************/ | 
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| 507 | std::ostream &operator<<(std::ostream &ost,const Shape &shape){ | 
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| 508 | ost << shape.toString(); | 
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| 509 | return ost; | 
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| 510 | } | 
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