[bcf653] | 1 | /*
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| 2 | * Project: MoleCuilder
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| 3 | * Description: creates and alters molecular systems
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[0aa122] | 4 | * Copyright (C) 2010-2012 University of Bonn. All rights reserved.
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[94d5ac6] | 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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[bcf653] | 21 | */
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| 22 |
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[997784] | 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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[bf3817] | 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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[ad011c] | 35 | #include "CodePatterns/MemDebug.hpp"
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[997784] | 36 |
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[ad011c] | 37 | #include "CodePatterns/Assert.hpp"
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[6c438f] | 38 | #include "LinearAlgebra/Vector.hpp"
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| 39 |
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[b94634] | 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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[b92e4a] | 43 | #include "Shapes/ShapeType.hpp"
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[5de9da] | 44 |
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[da1e92] | 45 | #include "Tesselation/ApproximateShapeArea.hpp"
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| 46 | #include "Tesselation/ApproximateShapeVolume.hpp"
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| 47 |
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[6acc2f3] | 48 | #include <algorithm>
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| 49 | #include <limits>
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[cfda65] | 50 | #include <string>
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| 51 |
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| 52 |
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[997784] | 53 | Shape::Shape(const Shape& src) :
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[d0cd6d] | 54 | impl(src.getImpl()), name(src.getName())
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[997784] | 55 | {}
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| 56 |
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| 57 | Shape::~Shape(){}
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| 58 |
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[205d9b] | 59 | bool Shape::isInside(const Vector &point) const{
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[997784] | 60 | return impl->isInside(point);
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| 61 | }
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| 62 |
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[5de9da] | 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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[6acc2f3] | 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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[d0cd6d] | 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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[c67c65] | 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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[da1e92] | 102 | ApproximateShapeVolume Approximator(*this);
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| 103 | return Approximator();
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[c67c65] | 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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[da1e92] | 122 | ApproximateShapeArea Approximator(*this);
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| 123 | return Approximator();
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[c67c65] | 124 | }
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| 125 | }
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| 126 |
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[735940] | 127 | LineSegmentSet Shape::getLineIntersections(const Line &line) const{
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[c6f395] | 128 | return impl->getLineIntersections(line);
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| 129 | }
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| 130 |
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[9c1c89] | 131 | std::vector<Vector> Shape::getHomogeneousPointsOnSurface(const size_t N) const {
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[c5186e] | 132 | return impl->getHomogeneousPointsOnSurface(N);
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| 133 | }
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| 134 |
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[5a8d61] | 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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[997784] | 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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[b92e4a] | 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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[cfda65] | 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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[b92e4a] | 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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[997784] | 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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[e09b70] | 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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[997784] | 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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[735940] | 193 | bool AndShape_impl::isInside(const Vector &point) const{
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[997784] | 194 | return lhs->isInside(point) && rhs->isInside(point);
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| 195 | }
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| 196 |
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[735940] | 197 | bool AndShape_impl::isOnSurface(const Vector &point) const{
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[5de9da] | 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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[ef84ca] | 210 | return (lhs->isOnSurface(point) && rhs->isInside(point)) ||
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| 211 | (rhs->isOnSurface(point) && lhs->isInside(point));
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[5de9da] | 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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[735940] | 229 | Vector AndShape_impl::getNormal(const Vector &point) const throw (NotOnSurfaceException){
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[5de9da] | 230 | Vector res;
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| 231 | if(!isOnSurface(point)){
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[b94634] | 232 | throw NotOnSurfaceException() << ShapeVector(&point);
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[5de9da] | 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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[6acc2f3] | 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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[c67c65] | 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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[735940] | 272 | LineSegmentSet AndShape_impl::getLineIntersections(const Line &line) const{
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[c6f395] | 273 | return intersect(lhs->getLineIntersections(line),rhs->getLineIntersections(line));
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| 274 | }
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| 275 |
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[b92e4a] | 276 | std::string AndShape_impl::toString() const{
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[955b91] | 277 | return std::string("(") + lhs->toString() + std::string("&&") + rhs->toString() + std::string(")");
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[cfda65] | 278 | }
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| 279 |
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[b92e4a] | 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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[9c1c89] | 284 | std::vector<Vector> AndShape_impl::getHomogeneousPointsOnSurface(const size_t N) const {
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[23bade] | 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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[c5186e] | 287 | std::vector<Vector> PointsOnSurface;
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[23bade] | 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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[c5186e] | 298 | return PointsOnSurface;
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| 299 | }
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| 300 |
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[5a8d61] | 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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[c5186e] | 307 |
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[997784] | 308 | Shape operator&&(const Shape &lhs,const Shape &rhs){
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[e09b70] | 309 | Shape::impl_ptr newImpl = Shape::impl_ptr(new AndShape_impl(getShapeImpl(lhs),getShapeImpl(rhs)));
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[997784] | 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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[735940] | 321 | bool OrShape_impl::isInside(const Vector &point) const{
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[997784] | 322 | return rhs->isInside(point) || lhs->isInside(point);
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| 323 | }
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| 324 |
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[735940] | 325 | bool OrShape_impl::isOnSurface(const Vector &point) const{
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[5de9da] | 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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[ef84ca] | 338 | return (lhs->isOnSurface(point) && !rhs->isInside(point)) ||
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| 339 | (rhs->isOnSurface(point) && !lhs->isInside(point));
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[5de9da] | 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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[735940] | 357 | Vector OrShape_impl::getNormal(const Vector &point) const throw (NotOnSurfaceException){
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[5de9da] | 358 | Vector res;
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| 359 | if(!isOnSurface(point)){
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[b94634] | 360 | throw NotOnSurfaceException() << ShapeVector(&point);
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[5de9da] | 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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[6acc2f3] | 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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[c67c65] | 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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[735940] | 396 | LineSegmentSet OrShape_impl::getLineIntersections(const Line &line) const{
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[c6f395] | 397 | return merge(lhs->getLineIntersections(line),rhs->getLineIntersections(line));
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| 398 | }
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| 399 |
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[b92e4a] | 400 | std::string OrShape_impl::toString() const{
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[955b91] | 401 | return std::string("(") + lhs->toString() + std::string("||") + rhs->toString() + std::string(")");
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[cfda65] | 402 | }
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| 403 |
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[b92e4a] | 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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[9c1c89] | 408 | std::vector<Vector> OrShape_impl::getHomogeneousPointsOnSurface(const size_t N) const {
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[c5186e] | 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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[5a8d61] | 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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[997784] | 431 | Shape operator||(const Shape &lhs,const Shape &rhs){
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[e09b70] | 432 | Shape::impl_ptr newImpl = Shape::impl_ptr(new OrShape_impl(getShapeImpl(lhs),getShapeImpl(rhs)));
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[997784] | 433 | return Shape(newImpl);
|
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| 434 | }
|
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| 435 |
|
---|
| 436 | // NOT
|
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| 437 |
|
---|
| 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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[735940] | 444 | bool NotShape_impl::isInside(const Vector &point) const{
|
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[997784] | 445 | return !arg->isInside(point);
|
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| 446 | }
|
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| 447 |
|
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[735940] | 448 | bool NotShape_impl::isOnSurface(const Vector &point) const{
|
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[5de9da] | 449 | return arg->isOnSurface(point);
|
---|
| 450 | }
|
---|
| 451 |
|
---|
[735940] | 452 | Vector NotShape_impl::getNormal(const Vector &point) const throw(NotOnSurfaceException){
|
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[b94634] | 453 | return -1.*arg->getNormal(point);
|
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[5de9da] | 454 | }
|
---|
| 455 |
|
---|
[6acc2f3] | 456 | Vector NotShape_impl::getCenter() const
|
---|
| 457 | {
|
---|
| 458 | return arg->getCenter();
|
---|
| 459 | }
|
---|
| 460 |
|
---|
| 461 | double NotShape_impl::getRadius() const
|
---|
| 462 | {
|
---|
| 463 | return std::numeric_limits<double>::infinity();
|
---|
| 464 | }
|
---|
| 465 |
|
---|
[c67c65] | 466 | double NotShape_impl::getVolume() const
|
---|
| 467 | {
|
---|
| 468 | // TODO
|
---|
| 469 | return -1.; //-arg->getVolume();
|
---|
| 470 | }
|
---|
| 471 |
|
---|
| 472 | double NotShape_impl::getSurfaceArea() const
|
---|
| 473 | {
|
---|
| 474 | // TODO
|
---|
| 475 | return -1.; // -arg->getSurfaceArea();
|
---|
| 476 | }
|
---|
| 477 |
|
---|
[735940] | 478 | LineSegmentSet NotShape_impl::getLineIntersections(const Line &line) const{
|
---|
[c6f395] | 479 | return invert(arg->getLineIntersections(line));
|
---|
| 480 | }
|
---|
| 481 |
|
---|
[b92e4a] | 482 | std::string NotShape_impl::toString() const{
|
---|
[955b91] | 483 | return std::string("!") + arg->toString();
|
---|
[cfda65] | 484 | }
|
---|
| 485 |
|
---|
[b92e4a] | 486 | enum ShapeType NotShape_impl::getType() const{
|
---|
| 487 | return CombinedType;
|
---|
| 488 | }
|
---|
| 489 |
|
---|
[9c1c89] | 490 | std::vector<Vector> NotShape_impl::getHomogeneousPointsOnSurface(const size_t N) const {
|
---|
[c5186e] | 491 | // surfaces are the same, only normal direction is different
|
---|
| 492 | return arg->getHomogeneousPointsOnSurface(N);
|
---|
| 493 | }
|
---|
| 494 |
|
---|
[5a8d61] | 495 | std::vector<Vector> NotShape_impl::getHomogeneousPointsInVolume(const size_t N) const {
|
---|
| 496 | ASSERT(0,
|
---|
| 497 | "NotShape_impl::getHomogeneousPointsInVolume() - not implemented.");
|
---|
| 498 | return std::vector<Vector>();
|
---|
| 499 | }
|
---|
| 500 |
|
---|
[997784] | 501 | Shape operator!(const Shape &arg){
|
---|
[e09b70] | 502 | Shape::impl_ptr newImpl = Shape::impl_ptr(new NotShape_impl(getShapeImpl(arg)));
|
---|
[997784] | 503 | return Shape(newImpl);
|
---|
| 504 | }
|
---|
[cfda65] | 505 |
|
---|
| 506 | /**************** global operations *********************************/
|
---|
[955b91] | 507 | std::ostream &operator<<(std::ostream &ost,const Shape &shape){
|
---|
[cfda65] | 508 | ost << shape.toString();
|
---|
| 509 | return ost;
|
---|
| 510 | }
|
---|