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) 2011 University of Bonn. All rights reserved.
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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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8 | /*
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9 | * LinkedCell_Controller.cpp
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10 | *
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11 | * Created on: Nov 15, 2011
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12 | * Author: heber
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13 | */
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14 |
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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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20 | #include "CodePatterns/MemDebug.hpp"
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21 |
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22 | #include "Box.hpp"
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23 | #include "CodePatterns/Assert.hpp"
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24 | #include "CodePatterns/Range.hpp"
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25 | #include "LinkedCell_Controller.hpp"
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26 | #include "LinkedCell_Model.hpp"
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27 | #include "LinkedCell_View.hpp"
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28 | #include "IPointCloud.hpp"
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29 |
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30 |
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31 | using namespace LinkedCell;
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32 |
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33 | double LinkedCell_Controller::lower_threshold = 1.;
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34 | double LinkedCell_Controller::upper_threshold = 20.;
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35 |
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36 | /** Constructor of class LinkedCell_Controller.
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37 | *
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38 | */
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39 | LinkedCell_Controller::LinkedCell_Controller(const Box &_domain) :
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40 | domain(_domain)
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41 | {
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42 | /// Check that upper_threshold fits within half the box.
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43 | Vector diagonal(1.,1.,1.);
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44 | diagonal.Scale(upper_threshold);
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45 | Vector diagonal_transformed = domain.getMinv() * diagonal;
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46 | double max_factor = 1.;
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47 | for (size_t i=0; i<NDIM; ++i)
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48 | if (diagonal_transformed.at(i) > 1./max_factor)
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49 | max_factor = 1./diagonal_transformed.at(i);
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50 | upper_threshold *= max_factor;
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51 |
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52 | /// Check that lower_threshold is still lower, if not set to half times upper_threshold.
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53 | if (lower_threshold > upper_threshold)
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54 | lower_threshold = 0.5*upper_threshold;
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55 | }
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56 |
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57 | /** Destructor of class LinkedCell_Controller.
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58 | *
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59 | * Here, we free all LinkedCell_Model instances again.
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60 | *
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61 | */
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62 | LinkedCell_Controller::~LinkedCell_Controller()
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63 | {
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64 | /// we free all LinkedCell_Model instances again.
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65 | for(MapEdgelengthModel::iterator iter = ModelsMap.begin();
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66 | !ModelsMap.empty(); iter = ModelsMap.begin()) {
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67 | delete iter->second;
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68 | ModelsMap.erase(iter);
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69 | }
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70 | }
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71 |
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72 | /** Internal function to obtain the range within which an model is suitable.
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73 | *
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74 | * \note We use statics lower_threshold and upper_threshold as min and max
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75 | * boundaries.
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76 | *
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77 | * @param distance desired egde length
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78 | * @return range within which model edge length is acceptable
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79 | */
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80 | const range<double> LinkedCell_Controller::getHeuristicRange(const double distance) const
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81 | {
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82 | const double lower = 0.5*distance < lower_threshold ? lower_threshold : 0.5*distance;
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83 | const double upper = 2.*distance > upper_threshold ? upper_threshold : 2.*distance;
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84 | range<double> HeuristicInterval(lower, upper);
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85 | return HeuristicInterval;
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86 | }
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87 |
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88 | /** Internal function to decide whether a suitable model is present or not.
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89 | *
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90 | * Here, the heuristic for deciding whether a new linked cell structure has to
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91 | * be constructed or not is implemented. The current heuristic is as follows:
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92 | * -# the best model should have at least half the desired length (such
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93 | * that most we have to look two neighbor shells wide and not one).
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94 | * -# the best model should have at most twice the desired length but
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95 | * no less than 1 angstroem.
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96 | *
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97 | * \note Dealing out a pointer is here (hopefully) safe because the function is
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98 | * internal and we - inside this class - know what we are doing.
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99 | *
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100 | * @param distance edge length of the requested linked cell structure
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101 | * @return NULL - there is no fitting LinkedCell_Model, else - pointer to instance
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102 | */
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103 | const LinkedCell_Model *LinkedCell_Controller::getBestModel(double distance) const
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104 | {
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105 | /// Bound distance to be within [lower_threshold, upper_threshold).
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106 | /// Note that we need to stay away from upper boundary a bit,
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107 | /// otherwise the distance will end up outside of the interval.
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108 | if (distance < lower_threshold)
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109 | distance = lower_threshold;
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110 | if (distance > upper_threshold)
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111 | distance = upper_threshold - std::numeric_limits<double>::round_error();
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112 |
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113 | /// Look for all models within [0.5 distance, 2. distance).
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114 | MapEdgelengthModel::const_iterator bestmatch = ModelsMap.end();
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115 | if (!ModelsMap.empty()) {
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116 | for(MapEdgelengthModel::const_iterator iter = ModelsMap.begin();
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117 | iter != ModelsMap.end(); ++iter) {
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118 | // check that we are truely within range
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119 | range<double> HeuristicInterval(getHeuristicRange(iter->first));
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120 | if (HeuristicInterval.isInRange(distance)) {
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121 | // if it's the first match or a closer one, pick
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122 | if ((bestmatch == ModelsMap.end())
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123 | || (fabs(bestmatch->first - distance) > fabs(iter->first - distance)))
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124 | bestmatch = iter;
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125 | }
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126 | }
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127 | }
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128 |
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129 | /// Return best match or NULL if none found.
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130 | if (bestmatch != ModelsMap.end())
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131 | return bestmatch->second;
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132 | else
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133 | return NULL;
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134 | }
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135 |
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136 | /** Internal function to insert a new model and check for valid insertion.
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137 | *
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138 | * @param distance edge length of new model
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139 | * @param instance pointer to model
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140 | */
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141 | void LinkedCell_Controller::insertNewModel(const double edgelength, LinkedCell_Model*& instance)
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142 | {
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143 | std::pair< MapEdgelengthModel::iterator, bool> inserter =
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144 | ModelsMap.insert( std::make_pair(edgelength, instance) );
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145 | ASSERT(inserter.second,
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146 | "LinkedCell_Controller::getView() - LinkedCell_Model instance with distance "
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147 | +toString(edgelength)+" already present.");
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148 | }
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149 |
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150 | /** Returns the a suitable LinkedCell_Model contained in a LinkedCell_View
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151 | * for the requested \a distance.
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152 | *
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153 | * \sa getBestModel()
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154 | *
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155 | * @param distance edge length of the requested linked cell structure
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156 | * @param set of initial points to insert when new model is created (not always), should be World's
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157 | * @return LinkedCell_View wrapping the best LinkedCell_Model
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158 | */
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159 | LinkedCell_View LinkedCell_Controller::getView(const double distance, IPointCloud &set)
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160 | {
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161 | /// Look for best instance.
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162 | const LinkedCell_Model *LCModel_best = getBestModel(distance);
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163 |
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164 | /// Construct new instance if none found,
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165 | if (LCModel_best == NULL) {
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166 | LinkedCell_Model *LCModel_new = new LinkedCell_Model(distance, domain);
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167 | LCModel_new->insertPointCloud(set);
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168 | insertNewModel(distance, LCModel_new);
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169 | LinkedCell_View view(const_cast<const LinkedCell_Model &>(*LCModel_new));
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170 | return view;
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171 | } else {
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172 | /// else construct interface and return.
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173 | LinkedCell_View view(*LCModel_best);
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174 | return view;
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175 | }
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176 | }
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