annotate mayachemtools/docs/modules/html/code/Fingerprints.html @ 3:e420415a1799 draft

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date Wed, 20 Jan 2016 12:16:47 -0500
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1 <html>
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2 <head>
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3 <title>MayaChemTools:Code:Fingerprints::Fingerprints.pm</title>
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4 <meta http-equiv="content-type" content="text/html;charset=utf-8">
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5 <link rel="stylesheet" type="text/css" href="../../../css/MayaChemToolsCode.css">
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6 </head>
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7 <body leftmargin="20" rightmargin="20" topmargin="10" bottommargin="10">
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8 <br/>
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9 <center>
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10 <a href="http://www.mayachemtools.org" title="MayaChemTools Home"><img src="../../../images/MayaChemToolsLogo.gif" border="0" alt="MayaChemTools"></a>
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11 </center>
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12 <br/>
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13 <pre>
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14 <a name="package-Fingerprints::Fingerprints-"></a> 1 <span class="k">package </span><span class="i">Fingerprints::Fingerprints</span><span class="sc">;</span>
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15 2 <span class="c">#</span>
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16 3 <span class="c"># $RCSfile: Fingerprints.pm,v $</span>
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17 4 <span class="c"># $Date: 2015/02/28 20:48:54 $</span>
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18 5 <span class="c"># $Revision: 1.33 $</span>
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19 6 <span class="c">#</span>
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20 7 <span class="c"># Author: Manish Sud &lt;msud@san.rr.com&gt;</span>
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21 8 <span class="c">#</span>
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22 9 <span class="c"># Copyright (C) 2015 Manish Sud. All rights reserved.</span>
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23 10 <span class="c">#</span>
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24 11 <span class="c"># This file is part of MayaChemTools.</span>
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25 12 <span class="c">#</span>
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26 13 <span class="c"># MayaChemTools is free software; you can redistribute it and/or modify it under</span>
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27 14 <span class="c"># the terms of the GNU Lesser General Public License as published by the Free</span>
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28 15 <span class="c"># Software Foundation; either version 3 of the License, or (at your option) any</span>
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29 16 <span class="c"># later version.</span>
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30 17 <span class="c">#</span>
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31 18 <span class="c"># MayaChemTools is distributed in the hope that it will be useful, but without</span>
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32 19 <span class="c"># any warranty; without even the implied warranty of merchantability of fitness</span>
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33 20 <span class="c"># for a particular purpose. See the GNU Lesser General Public License for more</span>
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34 21 <span class="c"># details.</span>
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35 22 <span class="c">#</span>
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36 23 <span class="c"># You should have received a copy of the GNU Lesser General Public License</span>
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37 24 <span class="c"># along with MayaChemTools; if not, see &lt;http://www.gnu.org/licenses/&gt; or</span>
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38 25 <span class="c"># write to the Free Software Foundation Inc., 59 Temple Place, Suite 330,</span>
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39 26 <span class="c"># Boston, MA, 02111-1307, USA.</span>
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40 27 <span class="c">#</span>
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41 28
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42 29 <span class="k">use</span> <span class="w">strict</span><span class="sc">;</span>
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43 30 <span class="k">use</span> <span class="w">Carp</span><span class="sc">;</span>
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44 31 <span class="k">use</span> <span class="w">Exporter</span><span class="sc">;</span>
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45 32 <span class="k">use</span> <span class="w">Scalar::Util</span> <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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46 33 <span class="k">use</span> <span class="w">ObjectProperty</span><span class="sc">;</span>
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47 34 <span class="k">use</span> <span class="w">MathUtil</span> <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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48 35 <span class="k">use</span> <span class="w">TextUtil</span> <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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49 36 <span class="k">use</span> <span class="w">Fingerprints::FingerprintsBitVector</span><span class="sc">;</span>
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50 37 <span class="k">use</span> <span class="w">Fingerprints::FingerprintsVector</span><span class="sc">;</span>
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51 38
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52 39 <span class="k">use</span> <span class="w">vars</span> <span class="q">qw(@ISA @EXPORT @EXPORT_OK %EXPORT_TAGS)</span><span class="sc">;</span>
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53 40
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54 41 <span class="i">@ISA</span> = <span class="q">qw(ObjectProperty Exporter)</span><span class="sc">;</span>
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55 42 <span class="i">@EXPORT</span> = <span class="q">qw()</span><span class="sc">;</span>
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56 43 <span class="i">@EXPORT_OK</span> = <span class="q">qw()</span><span class="sc">;</span>
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57 44
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58 45 <span class="i">%EXPORT_TAGS</span> = <span class="s">(</span><span class="w">all</span> <span class="cm">=&gt;</span> <span class="s">[</span><span class="i">@EXPORT</span><span class="cm">,</span> <span class="i">@EXPORT_OK</span><span class="s">]</span><span class="s">)</span><span class="sc">;</span>
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59 46
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60 47 <span class="c"># Setup class variables...</span>
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61 48 <span class="k">my</span><span class="s">(</span><span class="i">$ClassName</span><span class="s">)</span><span class="sc">;</span>
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62 49 <span class="i">_InitializeClass</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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63 50
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64 51 <span class="c"># Class constructor...</span>
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65 <a name="new-"></a> 52 <span class="k">sub </span><span class="m">new</span> <span class="s">{</span>
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66 53 <span class="k">my</span><span class="s">(</span><span class="i">$Class</span><span class="cm">,</span> <span class="i">%NamesAndValues</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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67 54
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68 55 <span class="c"># Initialize object...</span>
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69 56 <span class="k">my</span> <span class="i">$This</span> = <span class="s">{</span><span class="s">}</span><span class="sc">;</span>
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70 57 <span class="k">bless</span> <span class="i">$This</span><span class="cm">,</span> <span class="k">ref</span><span class="s">(</span><span class="i">$Class</span><span class="s">)</span> || <span class="i">$Class</span><span class="sc">;</span>
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71 58 <span class="i">$This</span><span class="i">-&gt;_InitializeFingerprints</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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72 59
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73 60 <span class="i">$This</span><span class="i">-&gt;_InitializeFingerprintsProperties</span><span class="s">(</span><span class="i">%NamesAndValues</span><span class="s">)</span><span class="sc">;</span>
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74 61
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75 62 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
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76 63 <span class="s">}</span>
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77 64
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78 65 <span class="c"># Initialize object data...</span>
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79 66 <span class="c">#</span>
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80 <a name="_InitializeFingerprints-"></a> 67 <span class="k">sub </span><span class="m">_InitializeFingerprints</span> <span class="s">{</span>
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81 68 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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82 69
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83 70 <span class="c"># Molecule object...</span>
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84 71 <span class="i">$This</span>-&gt;{<span class="w">Molecule</span>} = <span class="q">&#39;&#39;</span><span class="sc">;</span>
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85 72
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86 73 <span class="c"># Type of fingerprints...</span>
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87 74 <span class="i">$This</span>-&gt;{<span class="w">Type</span>} = <span class="q">&#39;&#39;</span><span class="sc">;</span>
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88 75
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89 76 <span class="c"># Type of fingerprints vector: FingerprintsBitVector or FingerprintsVector...</span>
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90 77 <span class="i">$This</span>-&gt;{<span class="w">VectorType</span>} = <span class="q">&#39;&#39;</span><span class="sc">;</span>
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91 78
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92 79 <span class="c"># Marks successful generation of fingerprints...</span>
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93 80 <span class="i">$This</span>-&gt;{<span class="w">FingerprintsGenerated</span>} = <span class="n">0</span><span class="sc">;</span>
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94 81
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95 82 <span class="c"># Initialize values for FingerprintsBitVector...</span>
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96 83 <span class="i">_InitializeClassValuesForFingerprintsBitVector</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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97 84
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98 85 <span class="c"># Initialize values for FingerprintsVector...</span>
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99 86 <span class="i">_InitializeClassValuesForFingerprintsVector</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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100 87 <span class="s">}</span>
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101 88
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102 89 <span class="c"># Initialize class ...</span>
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103 <a name="_InitializeClass-"></a> 90 <span class="k">sub </span><span class="m">_InitializeClass</span> <span class="s">{</span>
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104 91 <span class="c">#Class name...</span>
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105 92 <span class="i">$ClassName</span> = <span class="w">__PACKAGE__</span><span class="sc">;</span>
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106 93 <span class="s">}</span>
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107 94
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108 95 <span class="c"># Initialize class values specific to FingerprintsBitVector...</span>
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109 96 <span class="c">#</span>
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110 <a name="_InitializeClassValuesForFingerprintsBitVector-"></a> 97 <span class="k">sub </span><span class="m">_InitializeClassValuesForFingerprintsBitVector</span> <span class="s">{</span>
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111 98 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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112 99
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113 100 <span class="c"># Size of FingerprintsBitVector...</span>
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114 101 <span class="i">$This</span>-&gt;{<span class="w">Size</span>} = <span class="q">&#39;&#39;</span><span class="sc">;</span>
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115 102
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116 103 <span class="c"># Min/Max sizes used for folding FingerprintsBitVector...</span>
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117 104 <span class="i">$This</span>-&gt;{<span class="w">MinSize</span>} = <span class="q">&#39;&#39;</span><span class="sc">;</span>
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118 105 <span class="i">$This</span>-&gt;{<span class="w">MaxSize</span>} = <span class="q">&#39;&#39;</span><span class="sc">;</span>
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119 106
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120 107 <span class="c"># FingerprintsBitVector...</span>
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121 108 <span class="i">$This</span>-&gt;{<span class="w">FingerprintsBitVector</span>} = <span class="q">&#39;&#39;</span><span class="sc">;</span>
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122 109 <span class="s">}</span>
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123 110
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124 111 <span class="c"># Initialize class values specific to FingerprintsVector...</span>
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125 112 <span class="c">#</span>
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126 <a name="_InitializeClassValuesForFingerprintsVector-"></a> 113 <span class="k">sub </span><span class="m">_InitializeClassValuesForFingerprintsVector</span> <span class="s">{</span>
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127 114 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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128 115
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129 116 <span class="c"># Types of FingerprintsVector values: OrderedNumericalValues, NumericalValues or AlphaNumericalValues.</span>
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130 117 <span class="i">$This</span>-&gt;{<span class="w">FingerprintsVectorType</span>} = <span class="q">&#39;&#39;</span><span class="sc">;</span>
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131 118
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132 119 <span class="c"># Fingerprints vector...</span>
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133 120 <span class="i">$This</span>-&gt;{<span class="w">FingerprintsVector</span>} = <span class="q">&#39;&#39;</span><span class="sc">;</span>
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134 121 <span class="s">}</span>
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135 122
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136 123 <span class="c"># Initialize object properties....</span>
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137 <a name="_InitializeFingerprintsProperties-"></a> 124 <span class="k">sub </span><span class="m">_InitializeFingerprintsProperties</span> <span class="s">{</span>
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138 125 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">%NamesAndValues</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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139 126
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140 127 <span class="k">my</span><span class="s">(</span><span class="i">$Name</span><span class="cm">,</span> <span class="i">$Value</span><span class="cm">,</span> <span class="i">$MethodName</span><span class="s">)</span><span class="sc">;</span>
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141 128 <span class="k">while</span> <span class="s">(</span><span class="s">(</span><span class="i">$Name</span><span class="cm">,</span> <span class="i">$Value</span><span class="s">)</span> = <span class="k">each</span> <span class="i">%NamesAndValues</span><span class="s">)</span> <span class="s">{</span>
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142 129 <span class="i">$MethodName</span> = <span class="q">&quot;Set${Name}&quot;</span><span class="sc">;</span>
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143 130 <span class="i">$This</span><span class="i">-&gt;$MethodName</span><span class="s">(</span><span class="i">$Value</span><span class="s">)</span><span class="sc">;</span>
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144 131 <span class="s">}</span>
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145 132
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146 133 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
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147 134 <span class="s">}</span>
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148 135
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149 136 <span class="c"># Set molecule object and make sure it&#39;s not already set...</span>
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150 137 <span class="c">#</span>
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151 <a name="SetMolecule-"></a> 138 <span class="k">sub </span><span class="m">SetMolecule</span> <span class="s">{</span>
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152 139 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$Molecule</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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153 140
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154 141 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>-&gt;{<span class="w">Molecule</span>}<span class="s">)</span> <span class="s">{</span>
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155 142 <span class="w">croak</span> <span class="q">&quot;Error: ${ClassName}-&gt;SetMolecule: Can&#39;t change molecule object: It&#39;s already set...&quot;</span><span class="sc">;</span>
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156 143 <span class="s">}</span>
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157 144 <span class="i">$This</span>-&gt;{<span class="w">Molecule</span>} = <span class="i">$Molecule</span><span class="sc">;</span>
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158 145
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159 146 <span class="c"># Weaken the reference to disable increment of reference count...</span>
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160 147 <span class="i">Scalar::Util::weaken</span><span class="s">(</span><span class="i">$This</span>-&gt;{<span class="w">Molecule</span>}<span class="s">)</span><span class="sc">;</span>
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161 148
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162 149 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
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163 150 <span class="s">}</span>
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164 151
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165 152 <span class="c"># Set type and make sure it&#39;s not already set...</span>
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166 153 <span class="c">#</span>
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167 <a name="SetType-"></a> 154 <span class="k">sub </span><span class="m">SetType</span> <span class="s">{</span>
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168 155 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$Type</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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169 156
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170 157 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>-&gt;{<span class="w">Type</span>}<span class="s">)</span> <span class="s">{</span>
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171 158 <span class="w">croak</span> <span class="q">&quot;Error: ${ClassName}-&gt;SetType: Can&#39;t change fingerprint type: It&#39;s already set...&quot;</span><span class="sc">;</span>
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172 159 <span class="s">}</span>
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173 160 <span class="i">$This</span>-&gt;{<span class="w">Type</span>} = <span class="i">$Type</span><span class="sc">;</span>
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174 161
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175 162 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
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176 163 <span class="s">}</span>
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177 164
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178 165 <span class="c"># Is fingerprints generation successful?</span>
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179 166 <span class="c">#</span>
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180 167 <span class="c"># Notes:</span>
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181 168 <span class="c"># . The specific fingerprints generation class sets the value of FingerprinsGenerated</span>
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182 169 <span class="c"># to 1 after the successful generation of fingerprints; otherwise, it&#39;s set to 0.</span>
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183 170 <span class="c">#</span>
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184 <a name="IsFingerprintsGenerationSuccessful-"></a> 171 <span class="k">sub </span><span class="m">IsFingerprintsGenerationSuccessful</span> <span class="s">{</span>
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185 172 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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186 173
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187 174 <span class="k">return</span> <span class="i">$This</span>-&gt;{<span class="w">FingerprintsGenerated</span>} ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span>
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188 175 <span class="s">}</span>
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189 176
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190 177 <span class="c"># Set vector type and make sure it&#39;s not already set...</span>
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191 178 <span class="c">#</span>
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192 <a name="SetVectorType-"></a> 179 <span class="k">sub </span><span class="m">SetVectorType</span> <span class="s">{</span>
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193 180 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$VectorType</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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194 181
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195 182 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>-&gt;{<span class="w">VectorType</span>}<span class="s">)</span> <span class="s">{</span>
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196 183 <span class="w">croak</span> <span class="q">&quot;Error: ${ClassName}-&gt;SetVectorType: Can&#39;t change fingerprint vector type: It&#39;s already set...&quot;</span><span class="sc">;</span>
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197 184 <span class="s">}</span>
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198 185 <span class="k">if</span> <span class="s">(</span><span class="i">$VectorType</span> !~ <span class="q">/^(FingerprintsBitVector|FingerprintsVector)$/i</span><span class="s">)</span> <span class="s">{</span>
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199 186 <span class="w">croak</span> <span class="q">&quot;Error: ${ClassName}-&gt;SetVectorType: Specified value, $VectorType, for Type is not vaild. Supported types in current release of MayaChemTools: FingerprintsBitVector and FingerprintsVector...&quot;</span><span class="sc">;</span>
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200 187 <span class="s">}</span>
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201 188 <span class="i">$This</span>-&gt;{<span class="w">VectorType</span>} = <span class="i">$VectorType</span><span class="sc">;</span>
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202 189
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203 190 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
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204 191 <span class="s">}</span>
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205 192
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206 193 <span class="c">#</span>
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207 194 <span class="c"># Methods/functions for FingerprintsBitVector...</span>
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208 195 <span class="c">#</span>
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209 196
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210 197 <span class="c"># Initialize fingerprint bit vector...</span>
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211 <a name="_InitializeFingerprintsBitVector-"></a> 198 <span class="k">sub </span><span class="m">_InitializeFingerprintsBitVector</span> <span class="s">{</span>
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212 199 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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213 200
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214 201 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>-&gt;{<span class="w">VectorType</span>} !~ <span class="q">/^FingerprintsBitVector$/i</span><span class="s">)</span> <span class="s">{</span>
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215 202 <span class="w">croak</span> <span class="q">&quot;Error: ${ClassName}-&gt;_InitializeFingerprintsBitVector: Can&#39;t initialize fingerprints bit vector: VectorType must be FingerprintsBitVector...&quot;</span><span class="sc">;</span>
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216 203 <span class="s">}</span>
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217 204
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218 205 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>-&gt;{<span class="w">Size</span>}<span class="s">)</span> <span class="s">{</span>
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219 206 <span class="i">$This</span>-&gt;{<span class="w">FingerprintsBitVector</span>} = <span class="i">new</span> <span class="i">Fingerprints::FingerprintsBitVector</span><span class="s">(</span><span class="i">$This</span>-&gt;{<span class="w">Size</span>}<span class="s">)</span><span class="sc">;</span>
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220 207 <span class="s">}</span>
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221 208 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
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222 209 <span class="s">}</span>
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223 210
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224 211 <span class="c"># Set size...</span>
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225 212 <span class="c">#</span>
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226 <a name="SetSize-"></a> 213 <span class="k">sub </span><span class="m">SetSize</span> <span class="s">{</span>
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227 214 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$Size</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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228 215
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229 216 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>-&gt;{<span class="w">MinSize</span>} &amp;&amp; <span class="i">$Size</span> &lt; <span class="i">$This</span>-&gt;{<span class="w">MinSize</span>}<span class="s">)</span> <span class="s">{</span>
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230 217 <span class="w">croak</span> <span class="q">&quot;Error: ${ClassName}-&gt;SetSize: Fingerprint size value, $Size, is not valid : It must be &gt;= $This-&gt;{MinSize}...&quot;</span><span class="sc">;</span>
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231 218 <span class="s">}</span>
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232 219 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>-&gt;{<span class="w">MaxSize</span>} &amp;&amp; <span class="i">$Size</span> &gt; <span class="i">$This</span>-&gt;{<span class="w">MaxSize</span>}<span class="s">)</span> <span class="s">{</span>
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233 220 <span class="w">croak</span> <span class="q">&quot;Error: ${ClassName}-&gt;SetSize: Fingerprint size value, $Size, is not valid: It must be &lt;= $This-&gt;{MaxSize}...&quot;</span><span class="sc">;</span>
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234 221 <span class="s">}</span>
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235 222
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236 223 <span class="i">$This</span>-&gt;{<span class="w">Size</span>} = <span class="i">$Size</span><span class="sc">;</span>
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237 224
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238 225 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
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239 226 <span class="s">}</span>
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240 227
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241 228 <span class="c"># Set FingerprintsBitVector object and make sure it&#39;s not already set...</span>
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242 229 <span class="c">#</span>
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243 <a name="SetFingerprintsBitVector-"></a> 230 <span class="k">sub </span><span class="m">SetFingerprintsBitVector</span> <span class="s">{</span>
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244 231 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$FingerprintsBitVector</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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245 232
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246 233 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>-&gt;{<span class="w">FingerprintsBitVector</span>}<span class="s">)</span> <span class="s">{</span>
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247 234 <span class="w">croak</span> <span class="q">&quot;Error: ${ClassName}-&gt;SetFingerprintsBitVector: Can&#39;t change FingerprintsBitVector object: It&#39;s already set...&quot;</span><span class="sc">;</span>
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248 235 <span class="s">}</span>
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249 236 <span class="i">$This</span>-&gt;{<span class="w">FingerprintsBitVector</span>} = <span class="i">$FingerprintsBitVector</span><span class="sc">;</span>
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250 237
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251 238 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
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252 239 <span class="s">}</span>
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253 240
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254 241 <span class="c"># Fold fingerprints by recursively reducing its size by half untill bit density is greater than or equal to</span>
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255 242 <span class="c"># specified bit density...</span>
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256 243 <span class="c">#</span>
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257 <a name="FoldFingerprintsByBitDensity-"></a> 244 <span class="k">sub </span><span class="m">FoldFingerprintsByBitDensity</span> <span class="s">{</span>
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258 245 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$BitDensity</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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259 246
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260 247 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="i">$BitDensity</span> &gt;= <span class="n">0</span> &amp;&amp; <span class="i">$BitDensity</span> &lt;= <span class="n">1</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
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261 248 <span class="w">croak</span> <span class="q">&quot;Error: ${ClassName}-&gt;FoldFingerprintsByBitDensity: Specified bit density, $BitDensity, is not valid: It must be &gt; 0 &amp;&amp; &lt;= 1 ...&quot;</span><span class="sc">;</span>
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262 249 <span class="s">}</span>
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263 250
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264 251 <span class="k">return</span> <span class="i">$This</span><span class="i">-&gt;_FoldFingerprintsBitVector</span><span class="s">(</span><span class="q">&#39;ByDensity&#39;</span><span class="cm">,</span> <span class="i">$BitDensity</span><span class="s">)</span><span class="sc">;</span>
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265 252 <span class="s">}</span>
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266 253
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267 254 <span class="c"># Fold fingerprints by recursively reducing its size by half untill size is less than or equal to</span>
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268 255 <span class="c"># specified size...</span>
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269 256 <span class="c">#</span>
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270 <a name="FoldFingerprintsBySize-"></a> 257 <span class="k">sub </span><span class="m">FoldFingerprintsBySize</span> <span class="s">{</span>
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271 258 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$Size</span><span class="cm">,</span> <span class="i">$CheckSizeValue</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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272 259
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273 260 <span class="k">if</span> <span class="s">(</span>!<span class="k">defined</span> <span class="i">$CheckSizeValue</span><span class="s">)</span> <span class="s">{</span>
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274 261 <span class="i">$CheckSizeValue</span> = <span class="n">1</span><span class="sc">;</span>
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275 262 <span class="s">}</span>
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276 263
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277 264 <span class="k">if</span> <span class="s">(</span><span class="i">$CheckSizeValue</span><span class="s">)</span> <span class="s">{</span>
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278 265 <span class="k">if</span> <span class="s">(</span>!<span class="i">TextUtil::IsPositiveInteger</span><span class="s">(</span><span class="i">$Size</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
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279 266 <span class="w">croak</span> <span class="q">&quot;Error: ${ClassName}-&gt;FoldFingerprintsBySize: Specified size, $Size, is not valid: It must be a positive integer&quot;</span><span class="sc">;</span>
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280 267 <span class="s">}</span>
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281 268 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="i">$Size</span> &gt;= <span class="i">$This</span>-&gt;{<span class="w">MinSize</span>} &amp;&amp; <span class="i">$Size</span> &lt; <span class="i">$This</span>-&gt;{<span class="w">Size</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span>
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282 269 <span class="w">croak</span> <span class="q">&quot;Error: ${ClassName}-&gt;FoldFingerprintsBySize: Specified size, $Size, is not valid: It must be greater than or equal to minimum size of $This-&gt;{MinSize} and less than current size of $This-&gt;{Size}...&quot;</span><span class="sc">;</span>
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283 270 <span class="s">}</span>
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284 271 <span class="k">if</span> <span class="s">(</span>!<span class="i">TextUtil::IsNumberPowerOfNumber</span><span class="s">(</span><span class="i">$Size</span><span class="cm">,</span> <span class="n">2</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
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285 272 <span class="w">croak</span> <span class="q">&quot;Error: ${ClassName}-&gt;FoldFingerprintsBySize: Specified size value, $Size, must be power of 2...&quot;</span><span class="sc">;</span>
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286 273 <span class="s">}</span>
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287 274 <span class="s">}</span>
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288 275
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289 276 <span class="k">return</span> <span class="i">$This</span><span class="i">-&gt;_FoldFingerprintsBitVector</span><span class="s">(</span><span class="q">&#39;BySize&#39;</span><span class="cm">,</span> <span class="i">$Size</span><span class="s">)</span><span class="sc">;</span>
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290 277 <span class="s">}</span>
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291 278
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292 279 <span class="c"># Fold fingerprints bit vector using specified size of bit density...</span>
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293 280 <span class="c">#</span>
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294 <a name="_FoldFingerprintsBitVector-"></a> 281 <span class="k">sub </span><span class="m">_FoldFingerprintsBitVector</span> <span class="s">{</span>
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295 282 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$Mode</span><span class="cm">,</span> <span class="i">$Value</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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296 283
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297 284 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span>-&gt;{<span class="w">FingerprintsBitVector</span>}<span class="s">)</span> <span class="s">{</span>
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298 285 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
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299 286 <span class="s">}</span>
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300 287 <span class="k">my</span><span class="s">(</span><span class="i">$FingerprintsBitVector</span><span class="cm">,</span> <span class="i">$FoldedFingerprintsBitVector</span><span class="s">)</span><span class="sc">;</span>
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301 288
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302 289 <span class="i">$FoldedFingerprintsBitVector</span> = <span class="q">&#39;&#39;</span><span class="sc">;</span>
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303 290 <span class="i">$FingerprintsBitVector</span> = <span class="i">$This</span>-&gt;{<span class="w">FingerprintsBitVector</span>}<span class="sc">;</span>
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304 291 <span class="j">MODE:</span> <span class="s">{</span>
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305 292 <span class="k">if</span> <span class="s">(</span><span class="i">$Mode</span> =~ <span class="q">/^BySize$/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$FoldedFingerprintsBitVector</span> = <span class="i">$FingerprintsBitVector</span><span class="i">-&gt;FoldFingerprintsBitVectorBySize</span><span class="s">(</span><span class="i">$Value</span><span class="s">)</span><span class="sc">;</span> <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> <span class="s">}</span>
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306 293 <span class="k">if</span> <span class="s">(</span><span class="i">$Mode</span> =~ <span class="q">/^ByDensity$/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$FoldedFingerprintsBitVector</span> = <span class="i">$FingerprintsBitVector</span><span class="i">-&gt;FoldFingerprintsBitVectorByDensity</span><span class="s">(</span><span class="i">$Value</span><span class="s">)</span><span class="sc">;</span> <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> <span class="s">}</span>
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307 294 <span class="i">$FoldedFingerprintsBitVector</span> = <span class="q">&#39;&#39;</span><span class="sc">;</span>
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308 295 <span class="s">}</span>
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309 296 <span class="k">if</span> <span class="s">(</span><span class="i">$FoldedFingerprintsBitVector</span><span class="s">)</span> <span class="s">{</span>
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310 297 <span class="i">$This</span>-&gt;{<span class="w">FingerprintsBitVector</span>} = <span class="i">$FoldedFingerprintsBitVector</span><span class="sc">;</span>
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311 298 <span class="i">$This</span>-&gt;{<span class="w">Size</span>} = <span class="i">$FoldedFingerprintsBitVector</span><span class="i">-&gt;GetSize</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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312 299 <span class="s">}</span>
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313 300 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
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314 301 <span class="s">}</span>
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315 302
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316 303 <span class="c"># Get fingerprints as a binary ascii string containing 0s and 1s...</span>
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317 304 <span class="c">#</span>
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318 <a name="GetFingerprintBitsAsBinaryString-"></a> 305 <span class="k">sub </span><span class="m">GetFingerprintBitsAsBinaryString</span> <span class="s">{</span>
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319 306 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$BitOrder</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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320 307
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321 308 <span class="k">return</span> <span class="i">$This</span><span class="i">-&gt;_GetFingerprintBitsAsString</span><span class="s">(</span><span class="q">&#39;Binary&#39;</span><span class="cm">,</span> <span class="i">$BitOrder</span><span class="s">)</span><span class="sc">;</span>
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322 309 <span class="s">}</span>
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323 310
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324 311 <span class="c"># Get fingerprints as a hexadecimal string...</span>
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325 312 <span class="c">#</span>
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326 <a name="GetFingerprintBitsAsHexadecimalString-"></a> 313 <span class="k">sub </span><span class="m">GetFingerprintBitsAsHexadecimalString</span> <span class="s">{</span>
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327 314 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$BitOrder</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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328 315
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329 316 <span class="k">return</span> <span class="i">$This</span><span class="i">-&gt;_GetFingerprintBitsAsString</span><span class="s">(</span><span class="q">&#39;Hexadecimal&#39;</span><span class="cm">,</span> <span class="i">$BitOrder</span><span class="s">)</span><span class="sc">;</span>
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330 317 <span class="s">}</span>
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331 318
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332 319 <span class="c"># Get fingerprints as a raw binary string containing packed bit values for each</span>
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333 320 <span class="c"># byte...</span>
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334 321 <span class="c">#</span>
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335 <a name="GetFingerprintBitsAsRawBinaryString-"></a> 322 <span class="k">sub </span><span class="m">GetFingerprintBitsAsRawBinaryString</span> <span class="s">{</span>
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336 323 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$BitOrder</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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337 324
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338 325 <span class="k">return</span> <span class="i">$This</span><span class="i">-&gt;_GetFingerprintBitsAsString</span><span class="s">(</span><span class="q">&#39;RawBinary&#39;</span><span class="cm">,</span> <span class="i">$BitOrder</span><span class="s">)</span><span class="sc">;</span>
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339 326 <span class="s">}</span>
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340 327
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341 328 <span class="c"># Get fingerprint bits as a string...</span>
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342 329 <span class="c">#</span>
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343 <a name="_GetFingerprintBitsAsString-"></a> 330 <span class="k">sub </span><span class="m">_GetFingerprintBitsAsString</span> <span class="s">{</span>
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344 331 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$Format</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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345 332
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346 333 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span>-&gt;{<span class="w">FingerprintsBitVector</span>}<span class="s">)</span> <span class="s">{</span>
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347 334 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
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348 335 <span class="s">}</span>
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349 336 <span class="j">FORMAT :</span> <span class="s">{</span>
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350 337 <span class="k">if</span> <span class="s">(</span><span class="i">$Format</span> =~ <span class="q">/^(Binary|Bin|BinaryString)$/i</span><span class="s">)</span> <span class="s">{</span> <span class="k">return</span> <span class="i">$This</span>-&gt;{<span class="w">FingerprintsBitVector</span>}<span class="i">-&gt;GetBitsAsBinaryString</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> <span class="k">last</span> <span class="j">FORMAT</span><span class="sc">;</span> <span class="s">}</span>
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351 338 <span class="k">if</span> <span class="s">(</span><span class="i">$Format</span> =~ <span class="q">/^(Hexadecimal|Hex|HexadecimalString)$/i</span><span class="s">)</span> <span class="s">{</span> <span class="k">return</span> <span class="i">$This</span>-&gt;{<span class="w">FingerprintsBitVector</span>}<span class="i">-&gt;GetBitsAsHexadecimalString</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> <span class="k">last</span> <span class="j">FORMAT</span><span class="sc">;</span> <span class="s">}</span>
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352 339 <span class="k">if</span> <span class="s">(</span><span class="i">$Format</span> =~ <span class="q">/^(RawBinary|RawBin|RawBinaryString)$/i</span><span class="s">)</span> <span class="s">{</span> <span class="k">return</span> <span class="i">$This</span>-&gt;{<span class="w">FingerprintsBitVector</span>}<span class="i">-&gt;GetBitsAsRawBinaryString</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> <span class="k">last</span> <span class="j">FORMAT</span><span class="sc">;</span> <span class="s">}</span>
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353 340 <span class="w">croak</span> <span class="q">&quot;Error: ${ClassName}-&gt;_GetFingerprintBitsAsString: Specified bit vector string format, $Format, is not supported. Value values: Binary, Bin, BinaryString, Hexdecimal, Hex, HexadecimalString, RawBinary, RawBin, RawBinaryString...&quot;</span><span class="sc">;</span>
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354 341 <span class="s">}</span>
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355 342 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
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356 343 <span class="s">}</span>
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357 344
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358 345 <span class="c">#</span>
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359 346 <span class="c"># Methods/functions for FingerprintsVector...</span>
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360 347 <span class="c">#</span>
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361 348
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362 349 <span class="c"># Initialize fingerprint vector...</span>
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363 <a name="_InitializeFingerprintsVector-"></a> 350 <span class="k">sub </span><span class="m">_InitializeFingerprintsVector</span> <span class="s">{</span>
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364 351 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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365 352
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366 353 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>-&gt;{<span class="w">VectorType</span>} !~ <span class="q">/^FingerprintsVector$/i</span><span class="s">)</span> <span class="s">{</span>
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367 354 <span class="w">croak</span> <span class="q">&quot;Error: ${ClassName}-&gt;_InitializeFingerprintsVector: Can&#39;t initialize fingerprints vector: VectorType must be FingerprintsVector...&quot;</span><span class="sc">;</span>
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368 355 <span class="s">}</span>
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369 356
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370 357 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>-&gt;{<span class="w">FingerprintsVectorType</span>}<span class="s">)</span> <span class="s">{</span>
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371 358 <span class="i">$This</span>-&gt;{<span class="w">FingerprintsVector</span>} = <span class="i">new</span> <span class="i">Fingerprints::FingerprintsVector</span><span class="s">(</span><span class="q">&#39;Type&#39;</span> <span class="cm">=&gt;</span> <span class="i">$This</span>-&gt;{<span class="w">FingerprintsVectorType</span>}<span class="s">)</span><span class="sc">;</span>
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372 359 <span class="s">}</span>
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373 360 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
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374 361 <span class="s">}</span>
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375 362
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376 363 <span class="c"># Set FingerprintsVector object and make sure it&#39;s not already set...</span>
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377 364 <span class="c">#</span>
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378 <a name="SetFingerprintsVector-"></a> 365 <span class="k">sub </span><span class="m">SetFingerprintsVector</span> <span class="s">{</span>
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379 366 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$FingerprintsVector</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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380 367
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381 368 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>-&gt;{<span class="w">FingerprintsVector</span>}<span class="s">)</span> <span class="s">{</span>
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382 369 <span class="w">croak</span> <span class="q">&quot;Error: ${ClassName}-&gt;SetFingerprintsVector: Can&#39;t change FingerprintsVector object: It&#39;s already set...&quot;</span><span class="sc">;</span>
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383 370 <span class="s">}</span>
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384 371 <span class="i">$This</span>-&gt;{<span class="w">FingerprintsVector</span>} = <span class="i">$FingerprintsVector</span><span class="sc">;</span>
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385 372
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386 373 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
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387 374 <span class="s">}</span>
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388 375
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389 376 <span class="c"># Types of FingerprintsVector values: OrderedNumericalValues, NumericalValues or AlphaNumericalValues.</span>
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390 377 <span class="c">#</span>
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391 <a name="SetFingerprintsVectorType-"></a> 378 <span class="k">sub </span><span class="m">SetFingerprintsVectorType</span> <span class="s">{</span>
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392 379 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$FingerprintsVectorType</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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393 380
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394 381 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>-&gt;{<span class="w">FingerprintsVectorType</span>}<span class="s">)</span> <span class="s">{</span>
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395 382 <span class="w">croak</span> <span class="q">&quot;Error: ${ClassName}-&gt;SetFingerprintsVector: Can&#39;t change FingerprintsVectorType: It&#39;s already set...&quot;</span><span class="sc">;</span>
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396 383 <span class="s">}</span>
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397 384 <span class="k">if</span> <span class="s">(</span><span class="i">$FingerprintsVectorType</span> !~ <span class="q">/^(OrderedNumericalValues|NumericalValues|AlphaNumericalValues)$/i</span><span class="s">)</span> <span class="s">{</span>
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398 385 <span class="w">croak</span> <span class="q">&quot;Error: ${ClassName}-&gt;SetFingerprintsVectorType: Specified value, $FingerprintsVectorType, for Type is not vaild. Supported types in current release of MayaChemTools: OrderedNumericalValues, NumericalValues or AlphaNumericalValues&quot;</span><span class="sc">;</span>
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399 386 <span class="s">}</span>
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400 387 <span class="i">$This</span>-&gt;{<span class="w">FingerprintsVectorType</span>} = <span class="i">$FingerprintsVectorType</span><span class="sc">;</span>
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401 388
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402 389 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
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403 390 <span class="s">}</span>
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404 391
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405 392 <span class="c"># Get fingerprints vector values as an array or reference to an array...</span>
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406 393 <span class="c">#</span>
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407 <a name="GetFingerprintsVectorValues-"></a> 394 <span class="k">sub </span><span class="m">GetFingerprintsVectorValues</span> <span class="s">{</span>
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408 395 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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409 396
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410 397 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span>-&gt;{<span class="w">FingerprintsVector</span>}<span class="s">)</span> <span class="s">{</span>
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411 398 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
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412 399 <span class="s">}</span>
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413 400 <span class="k">return</span> <span class="i">$This</span>-&gt;{<span class="w">FingerprintsVector</span>}<span class="i">-&gt;GetValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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414 401 <span class="s">}</span>
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415 402
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416 403 <span class="c"># Get fingerprints vector value IDs as an array or reference to an array...</span>
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417 404 <span class="c">#</span>
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418 <a name="GetFingerprintsVectorValueIDs-"></a> 405 <span class="k">sub </span><span class="m">GetFingerprintsVectorValueIDs</span> <span class="s">{</span>
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419 406 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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420 407
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421 408 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span>-&gt;{<span class="w">FingerprintsVector</span>}<span class="s">)</span> <span class="s">{</span>
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422 409 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
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423 410 <span class="s">}</span>
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424 411 <span class="k">return</span> <span class="i">$This</span>-&gt;{<span class="w">FingerprintsVector</span>}<span class="i">-&gt;GetValueIDs</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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425 412 <span class="s">}</span>
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426 413
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427 <a name="EOF-"></a></pre>
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428 <p>&nbsp;</p>
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429 <br />
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430 <center>
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431 <img src="../../../images/h2o2.png">
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432 </center>
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433 </body>
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434 </html>