| [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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| [bcf653] | 5 |  * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
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 | 6 |  */
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 | 7 | 
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| [e09b70] | 8 | /*
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 | 9 |  * ShapeOps.cpp
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 | 10 |  *
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 | 11 |  *  Created on: Jun 18, 2010
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 | 12 |  *      Author: crueger
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 | 13 |  */
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 | 14 | 
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| [bf3817] | 15 | // include config.h
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 | 16 | #ifdef HAVE_CONFIG_H
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 | 17 | #include <config.h>
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 | 18 | #endif
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 | 19 | 
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| [ad011c] | 20 | #include "CodePatterns/MemDebug.hpp"
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| [bbbad5] | 21 | 
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| [5a8d61] | 22 | #include <algorithm>
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 | 23 | #include <boost/bind.hpp>
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 | 24 | 
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| [b94634] | 25 | #include "Shapes/ShapeExceptions.hpp"
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| [e09b70] | 26 | #include "Shapes/ShapeOps.hpp"
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 | 27 | #include "Shapes/ShapeOps_impl.hpp"
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 | 28 | 
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| [6c438f] | 29 | #include "LinearAlgebra/Vector.hpp"
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| [ad011c] | 30 | #include "CodePatterns/Assert.hpp"
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| [394529] | 31 | 
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| [5de9da] | 32 | /*************** Base case ***********************/
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 | 33 | 
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 | 34 | ShapeOpsBase_impl::ShapeOpsBase_impl(const Shape::impl_ptr &_arg) :
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 | 35 |   arg(_arg){}
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 | 36 | 
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 | 37 | ShapeOpsBase_impl::~ShapeOpsBase_impl(){}
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 | 38 | 
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| [735940] | 39 | bool ShapeOpsBase_impl::isInside(const Vector &point) const{
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| [5de9da] | 40 |   return arg->isInside(translateIn(point));
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 | 41 | }
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 | 42 | 
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| [735940] | 43 | bool ShapeOpsBase_impl::isOnSurface(const Vector &point) const{
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| [5de9da] | 44 |   return arg->isOnSurface(translateIn(point));
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 | 45 | }
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 | 46 | 
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| [735940] | 47 | Vector ShapeOpsBase_impl::getNormal(const Vector &point) const throw (NotOnSurfaceException){
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| [5de9da] | 48 |   Vector helper = translateIn(point);
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 | 49 |   if(!arg->isOnSurface(helper)){
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| [b94634] | 50 |     throw NotOnSurfaceException() << ShapeVector(&helper);
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| [5de9da] | 51 |   }
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| [f12805] | 52 |   Vector res = translateOutNormal(arg->getNormal(helper));
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 | 53 |   res.Normalize();
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 | 54 |   return res;
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| [5de9da] | 55 | }
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 | 56 | 
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| [6acc2f3] | 57 | Vector ShapeOpsBase_impl::getCenter() const
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 | 58 | {
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 | 59 |   return arg->getCenter();
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 | 60 | }
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 | 61 | 
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 | 62 | double ShapeOpsBase_impl::getRadius() const
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 | 63 | {
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 | 64 |   return translateOutPos(Vector(arg->getRadius(), 0., 0.)).Norm();
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 | 65 | }
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 | 66 | 
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 | 67 | 
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| [735940] | 68 | LineSegmentSet ShapeOpsBase_impl::getLineIntersections(const Line &line) const{
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| [c6f395] | 69 |   Line newLine(translateIn(line.getOrigin()),translateIn(line.getDirection()));
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 | 70 |   LineSegmentSet res(line);
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 | 71 |   LineSegmentSet helper = getArg()->getLineIntersections(newLine);
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 | 72 |   for(LineSegmentSet::iterator iter = helper.begin();iter!=helper.end();++iter){
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 | 73 |     LinePoint lpBegin = iter->getBegin();
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 | 74 |     LinePoint lpEnd = iter->getBegin();
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 | 75 |     // translate both linepoints
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 | 76 |     lpBegin = lpBegin.isNegInfinity()?
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 | 77 |                 line.negEndpoint():
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 | 78 |                 line.getLinePoint(translateOutPos(lpBegin.getPoint()));
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 | 79 |     lpEnd = lpEnd.isPosInfinity()?
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 | 80 |               line.posEndpoint():
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 | 81 |               line.getLinePoint(translateOutPos(lpEnd.getPoint()));
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 | 82 |     res.insert(LineSegment(lpBegin,lpEnd));
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 | 83 |   }
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 | 84 |   return res;
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 | 85 | }
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 | 86 | 
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| [b92e4a] | 87 | enum ShapeType ShapeOpsBase_impl::getType() const {
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 | 88 |         return getArg()->getType();
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 | 89 | }
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 | 90 | 
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| [6c438f] | 91 | std::vector<Vector> ShapeOpsBase_impl::getHomogeneousPointsOnSurface(const size_t N) const {
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| [5a8d61] | 92 |   return getArg()->getHomogeneousPointsOnSurface(N);
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 | 93 | }
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 | 94 | 
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 | 95 | std::vector<Vector> ShapeOpsBase_impl::getHomogeneousPointsInVolume(const size_t N) const {
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 | 96 |   return getArg()->getHomogeneousPointsInVolume(N);
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| [6c438f] | 97 | }
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 | 98 | 
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 | 99 | Shape::impl_ptr ShapeOpsBase_impl::getArg() const{
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| [cfda65] | 100 |   return arg;
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 | 101 | }
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 | 102 | 
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| [5e588b5] | 103 | /********************* Resize ********************/
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 | 104 | 
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| [e09b70] | 105 | Resize_impl::Resize_impl(const Shape::impl_ptr &_arg,double _size) :
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| [5de9da] | 106 |   ShapeOpsBase_impl(_arg), size(_size)
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| [394529] | 107 | {
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 | 108 |   ASSERT(size>0,"Cannot resize a Shape to size zero or below");
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 | 109 | }
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| [e09b70] | 110 | 
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 | 111 | Resize_impl::~Resize_impl(){}
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 | 112 | 
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| [735940] | 113 | bool Resize_impl::isInside(const Vector& point) const{
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| [6c438f] | 114 |   return getArg()->isInside((1/size) * point);
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 | 115 | }
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 | 116 | 
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| [735940] | 117 | Vector Resize_impl::translateIn(const Vector& point) const{
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| [5de9da] | 118 |   return (1/size) * point;
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 | 119 | }
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 | 120 | 
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| [735940] | 121 | Vector Resize_impl::translateOutPos(const Vector& point) const{
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| [5de9da] | 122 |   return size * point;
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 | 123 | }
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 | 124 | 
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| [735940] | 125 | Vector Resize_impl::translateOutNormal(const Vector& point) const{
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| [5de9da] | 126 |   return point;
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| [e09b70] | 127 | }
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 | 128 | 
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| [b92e4a] | 129 | std::string Resize_impl::toString() const{
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| [955b91] | 130 |   std::stringstream sstr;
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| [cfda65] | 131 |   sstr << "resize(" << getArg()->toString() << "," << size << ")";
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 | 132 |   return sstr.str();
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 | 133 | }
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 | 134 | 
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| [9c1c89] | 135 | std::vector<Vector> Resize_impl::getHomogeneousPointsOnSurface(const size_t N) const {
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| [6c438f] | 136 |   std::vector<Vector> PointsOnSurface = getArg()->getHomogeneousPointsOnSurface(N);
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| [5a8d61] | 137 |   std::for_each(PointsOnSurface.begin(), PointsOnSurface.end(),
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 | 138 |                 boost::bind(&Vector::operator*, _1, size) );
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| [c5186e] | 139 |   return PointsOnSurface;
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 | 140 | }
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 | 141 | 
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| [5a8d61] | 142 | std::vector<Vector> Resize_impl::getHomogeneousPointsInVolume(const size_t N) const {
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 | 143 |   std::vector<Vector> PointsOnSurface = getArg()->getHomogeneousPointsInVolume(N);
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 | 144 |   std::for_each(PointsOnSurface.begin(), PointsOnSurface.end(),
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 | 145 |                 boost::bind(&Vector::operator*, _1, size) );
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 | 146 |         return std::vector<Vector>();
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 | 147 | }
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 | 148 | 
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| [c5186e] | 149 | 
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| [e09b70] | 150 | Shape resize(const Shape &arg,double size){
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 | 151 |   Shape::impl_ptr impl = Shape::impl_ptr(new Resize_impl(getShapeImpl(arg),size));
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 | 152 |   return Shape(impl);
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 | 153 | }
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 | 154 | 
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| [5e588b5] | 155 | /*************************** translate *******************/
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 | 156 | 
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| [e09b70] | 157 | Translate_impl::Translate_impl(const Shape::impl_ptr &_arg, const Vector &_offset) :
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| [5de9da] | 158 |   ShapeOpsBase_impl(_arg),offset(_offset)
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| [e09b70] | 159 | {}
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 | 160 | 
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 | 161 | Translate_impl::~Translate_impl(){}
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 | 162 | 
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| [735940] | 163 | bool Translate_impl::isInside(const Vector& point) const{
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| [6c438f] | 164 |   return getArg()->isInside(point-offset);
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 | 165 | }
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 | 166 | 
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| [6acc2f3] | 167 | Vector Translate_impl::getCenter() const
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 | 168 | {
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 | 169 |   return getArg()->getCenter()+offset;
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 | 170 | }
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 | 171 | 
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 | 172 | double Translate_impl::getRadius() const
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 | 173 | {
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 | 174 |   return getArg()->getRadius();
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 | 175 | }
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 | 176 | 
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 | 177 | 
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| [735940] | 178 | Vector Translate_impl::translateIn(const Vector& point) const{
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| [5de9da] | 179 |   return point-offset;
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 | 180 | }
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 | 181 | 
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| [735940] | 182 | Vector Translate_impl::translateOutPos(const Vector& point) const{
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| [5de9da] | 183 |   return point+offset;
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 | 184 | }
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 | 185 | 
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| [735940] | 186 | Vector Translate_impl::translateOutNormal(const Vector& point) const{
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| [5de9da] | 187 |   return point;
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| [e09b70] | 188 | }
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 | 189 | 
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| [b92e4a] | 190 | std::string Translate_impl::toString() const{
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| [955b91] | 191 |   std::stringstream sstr;
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| [cfda65] | 192 |   sstr << "translate(" << getArg()->toString() << "," << offset << ")";
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| [79dd0e] | 193 |   return sstr.str();
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| [cfda65] | 194 | }
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 | 195 | 
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| [9c1c89] | 196 | std::vector<Vector> Translate_impl::getHomogeneousPointsOnSurface(const size_t N) const {
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| [6c438f] | 197 |   std::vector<Vector> PointsOnSurface = getArg()->getHomogeneousPointsOnSurface(N);
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| [5a8d61] | 198 |   std::for_each(PointsOnSurface.begin(), PointsOnSurface.end(),
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 | 199 |                 boost::bind(&Vector::operator+, _1, offset) );
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 | 200 |   return PointsOnSurface;
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 | 201 | }
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 | 202 | 
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 | 203 | std::vector<Vector> Translate_impl::getHomogeneousPointsInVolume(const size_t N) const {
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 | 204 |   std::vector<Vector> PointsOnSurface = getArg()->getHomogeneousPointsInVolume(N);
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 | 205 |   std::for_each(PointsOnSurface.begin(), PointsOnSurface.end(),
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 | 206 |                 boost::bind(&Vector::operator+, _1, offset) );
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| [c5186e] | 207 |   return PointsOnSurface;
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 | 208 | }
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 | 209 | 
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| [e09b70] | 210 | Shape translate(const Shape &arg, const Vector &offset){
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 | 211 |   Shape::impl_ptr impl = Shape::impl_ptr(new Translate_impl(getShapeImpl(arg),offset));
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 | 212 |   return Shape(impl);
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 | 213 | }
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| [5e588b5] | 214 | 
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 | 215 | /*********************** stretch ******************/
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 | 216 | 
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 | 217 | Stretch_impl::Stretch_impl(const Shape::impl_ptr &_arg, const Vector &_factors) :
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| [5de9da] | 218 |   ShapeOpsBase_impl(_arg),factors(_factors)
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| [5e588b5] | 219 | {
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 | 220 |   for(int i = NDIM;i--;){
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| [84721b] | 221 |     ASSERT(factors[i]>0.,"cannot stretch a shape by a negative amount");
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 | 222 |     reciFactors[i] = 1./factors[i];
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| [5e588b5] | 223 |   }
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 | 224 | }
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 | 225 | 
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 | 226 | Stretch_impl::~Stretch_impl(){}
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 | 227 | 
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| [735940] | 228 | bool Stretch_impl::isInside(const Vector& point) const{
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| [5e588b5] | 229 |   Vector helper=point;
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 | 230 |   helper.ScaleAll(reciFactors);
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| [6c438f] | 231 |   return getArg()->isInside(helper);
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 | 232 | }
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 | 233 | 
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| [735940] | 234 | Vector Stretch_impl::translateIn(const Vector& point) const{
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| [5e588b5] | 235 |   Vector helper=point;
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 | 236 |   helper.ScaleAll(reciFactors);
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| [5de9da] | 237 |   return helper;
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 | 238 | }
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 | 239 | 
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| [735940] | 240 | Vector Stretch_impl::translateOutPos(const Vector& point) const{
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| [5de9da] | 241 |   Vector helper=point;
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 | 242 |   helper.ScaleAll(factors);
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 | 243 |   return helper;
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 | 244 | }
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 | 245 | 
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| [735940] | 246 | Vector Stretch_impl::translateOutNormal(const Vector& point) const{
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| [5de9da] | 247 |   Vector helper=point;
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 | 248 |   // the normalFactors are derived from appearances of the factors
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 | 249 |   // with in the vectorproduct
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 | 250 |   Vector normalFactors;
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 | 251 |   normalFactors[0]=factors[1]*factors[2];
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 | 252 |   normalFactors[1]=factors[0]*factors[2];
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 | 253 |   normalFactors[2]=factors[0]*factors[1];
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 | 254 |   helper.ScaleAll(normalFactors);
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 | 255 |   return helper;
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| [5e588b5] | 256 | }
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 | 257 | 
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| [b92e4a] | 258 | std::string Stretch_impl::toString() const{
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| [955b91] | 259 |   std::stringstream sstr;
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| [cfda65] | 260 |   sstr << "stretch(" << getArg()->toString() << "," << factors << ")";
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 | 261 |   return sstr.str();
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 | 262 | }
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 | 263 | 
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| [9c1c89] | 264 | std::vector<Vector> Stretch_impl::getHomogeneousPointsOnSurface(const size_t N) const {
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| [6c438f] | 265 |   std::vector<Vector> PointsOnSurface = getArg()->getHomogeneousPointsOnSurface(N);
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| [5a8d61] | 266 |   std::for_each(PointsOnSurface.begin(), PointsOnSurface.end(),
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 | 267 |                 boost::bind( static_cast<void (Vector::*)(const Vector&)>(&Vector::ScaleAll), _1, reciFactors) );
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 | 268 |   return PointsOnSurface;
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 | 269 | }
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 | 270 | 
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 | 271 | std::vector<Vector> Stretch_impl::getHomogeneousPointsInVolume(const size_t N) const {
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 | 272 |   std::vector<Vector> PointsOnSurface = getArg()->getHomogeneousPointsInVolume(N);
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 | 273 |   std::for_each(PointsOnSurface.begin(), PointsOnSurface.end(),
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 | 274 |       boost::bind( static_cast<void (Vector::*)(const Vector&)>(&Vector::ScaleAll), _1, reciFactors) );
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| [c5186e] | 275 |   return PointsOnSurface;
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 | 276 | }
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 | 277 | 
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| [5e588b5] | 278 | Shape stretch(const Shape &arg, const Vector &factors){
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 | 279 |   Shape::impl_ptr impl = Shape::impl_ptr(new Stretch_impl(getShapeImpl(arg),factors));
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 | 280 |   return Shape(impl);
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 | 281 | }
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 | 282 | 
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 | 283 | /************************* transform *****************/
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 | 284 | 
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| [cca9ef] | 285 | Transform_impl::Transform_impl(const Shape::impl_ptr &_arg, const RealSpaceMatrix &_transformation) :
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| [5de9da] | 286 |   ShapeOpsBase_impl(_arg),transformation(_transformation)
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| [5e588b5] | 287 | {
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 | 288 |   transformationInv = transformation.invert();
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 | 289 | }
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 | 290 | 
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 | 291 | Transform_impl::~Transform_impl(){}
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 | 292 | 
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| [735940] | 293 | bool Transform_impl::isInside(const Vector& point) const{
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| [6c438f] | 294 |   return getArg()->isInside(transformationInv * point);
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 | 295 | }
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 | 296 | 
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| [735940] | 297 | Vector Transform_impl::translateIn(const Vector& point) const{
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| [5de9da] | 298 |   return transformationInv * point;
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 | 299 | }
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 | 300 | 
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| [735940] | 301 | Vector Transform_impl::translateOutPos(const Vector& point) const{
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| [5de9da] | 302 |   return transformation * point;
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 | 303 | }
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 | 304 | 
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| [735940] | 305 | Vector Transform_impl::translateOutNormal(const Vector& point) const
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 | 306 | {
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| [cca9ef] | 307 |   RealSpaceMatrix mat = transformation.invert().transpose();
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| [5de9da] | 308 |   return mat * point;
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| [5e588b5] | 309 | }
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 | 310 | 
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| [b92e4a] | 311 | std::string Transform_impl::toString() const{
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| [955b91] | 312 |   std::stringstream sstr;
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| [cfda65] | 313 |   sstr << "transform(" << getArg()->toString() << "," << transformation << ")";
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 | 314 |   return sstr.str();
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 | 315 | }
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 | 316 | 
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| [9c1c89] | 317 | std::vector<Vector> Transform_impl::getHomogeneousPointsOnSurface(const size_t N) const {
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| [6c438f] | 318 |   std::vector<Vector> PointsOnSurface = getArg()->getHomogeneousPointsOnSurface(N);
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| [5a8d61] | 319 |   std::transform( PointsOnSurface.begin(), PointsOnSurface.end(), PointsOnSurface.begin(),
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 | 320 |       boost::bind(static_cast<Vector(*)(const RealSpaceMatrix&,const Vector&)>(operator*), transformation, _1));
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 | 321 |   return PointsOnSurface;
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 | 322 | }
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 | 323 | 
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 | 324 | std::vector<Vector> Transform_impl::getHomogeneousPointsInVolume(const size_t N) const {
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 | 325 |   std::vector<Vector> PointsOnSurface = getArg()->getHomogeneousPointsInVolume(N);
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 | 326 |   std::transform( PointsOnSurface.begin(), PointsOnSurface.end(), PointsOnSurface.begin(),
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 | 327 |       boost::bind(static_cast<Vector(*)(const RealSpaceMatrix&,const Vector&)>(operator*), transformation, _1));
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| [c5186e] | 328 |   return PointsOnSurface;
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 | 329 | }
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 | 330 | 
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| [cca9ef] | 331 | Shape transform(const Shape &arg, const RealSpaceMatrix &transformation){
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| [5e588b5] | 332 |   Shape::impl_ptr impl = Shape::impl_ptr(new Transform_impl(getShapeImpl(arg),transformation));
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 | 333 |   return Shape(impl);
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 | 334 | }
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