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<html> <head> <title>MayaChemTools:Code:ExtractFromSDFiles.pl</title> <meta http-equiv="content-type" content="text/html;charset=utf-8"> <link rel="stylesheet" type="text/css" href="../../../css/MayaChemToolsCode.css"> </head> <body leftmargin="20" rightmargin="20" topmargin="10" bottommargin="10"> <br/> <center> <a href="http://www.mayachemtools.org" title="MayaChemTools Home"><img src="../../../images/MayaChemToolsLogo.gif" border="0" alt="MayaChemTools"></a> </center> <br/> <pre> 1 #!/usr/bin/perl -w 2 <span class="c">#</span> 3 <span class="c"># $RCSfile: ExtractFromSDFiles.pl,v $</span> 4 <span class="c"># $Date: 2015/03/22 19:11:27 $</span> 5 <span class="c"># $Revision: 1.48 $</span> 6 <span class="c">#</span> 7 <span class="c"># Author: Manish Sud <msud@san.rr.com></span> 8 <span class="c">#</span> 9 <span class="c"># Copyright (C) 2015 Manish Sud. All rights reserved.</span> 10 <span class="c">#</span> 11 <span class="c"># This file is part of MayaChemTools.</span> 12 <span class="c">#</span> 13 <span class="c"># MayaChemTools is free software; you can redistribute it and/or modify it under</span> 14 <span class="c"># the terms of the GNU Lesser General Public License as published by the Free</span> 15 <span class="c"># Software Foundation; either version 3 of the License, or (at your option) any</span> 16 <span class="c"># later version.</span> 17 <span class="c">#</span> 18 <span class="c"># MayaChemTools is distributed in the hope that it will be useful, but without</span> 19 <span class="c"># any warranty; without even the implied warranty of merchantability of fitness</span> 20 <span class="c"># for a particular purpose. See the GNU Lesser General Public License for more</span> 21 <span class="c"># details.</span> 22 <span class="c">#</span> 23 <span class="c"># You should have received a copy of the GNU Lesser General Public License</span> 24 <span class="c"># along with MayaChemTools; if not, see <http://www.gnu.org/licenses/> or</span> 25 <span class="c"># write to the Free Software Foundation Inc., 59 Temple Place, Suite 330,</span> 26 <span class="c"># Boston, MA, 02111-1307, USA.</span> 27 <span class="c">#</span> 28 29 <span class="k">use</span> <span class="w">strict</span><span class="sc">;</span> 30 <span class="k">use</span> <span class="w">FindBin</span><span class="sc">;</span> <span class="k">use</span> <span class="w">lib</span> <span class="q">"$FindBin::Bin/../lib"</span><span class="sc">;</span> 31 <span class="k">use</span> <span class="w">Getopt::Long</span><span class="sc">;</span> 32 <span class="k">use</span> <span class="w">File::Basename</span><span class="sc">;</span> 33 <span class="k">use</span> <span class="w">Text::ParseWords</span><span class="sc">;</span> 34 <span class="k">use</span> <span class="w">Benchmark</span><span class="sc">;</span> 35 <span class="k">use</span> <span class="w">SDFileUtil</span><span class="sc">;</span> 36 <span class="k">use</span> <span class="w">FileUtil</span><span class="sc">;</span> 37 <span class="k">use</span> <span class="w">TextUtil</span><span class="sc">;</span> 38 39 <span class="k">my</span><span class="s">(</span><span class="i">$ScriptName</span><span class="cm">,</span> <span class="i">%Options</span><span class="cm">,</span> <span class="i">$StartTime</span><span class="cm">,</span> <span class="i">$EndTime</span><span class="cm">,</span> <span class="i">$TotalTime</span><span class="s">)</span><span class="sc">;</span> 40 41 <span class="c"># Autoflush STDOUT</span> 42 <span class="i">$|</span> = <span class="n">1</span><span class="sc">;</span> 43 44 <span class="c"># Starting message...</span> 45 <span class="i">$ScriptName</span> = <span class="i">basename</span><span class="s">(</span><span class="i">$0</span><span class="s">)</span><span class="sc">;</span> 46 <span class="k">print</span> <span class="q">"\n$ScriptName:Starting...\n\n"</span><span class="sc">;</span> 47 <span class="i">$StartTime</span> = <span class="w">new</span> <span class="w">Benchmark</span><span class="sc">;</span> 48 49 <span class="c"># Get the options and setup script...</span> 50 <span class="i">SetupScriptUsage</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 51 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">help</span>} || <span class="i">@ARGV</span> < <span class="n">1</span><span class="s">)</span> <span class="s">{</span> 52 <span class="k">die</span> <span class="i">GetUsageFromPod</span><span class="s">(</span><span class="q">"$FindBin::Bin/$ScriptName"</span><span class="s">)</span><span class="sc">;</span> 53 <span class="s">}</span> 54 55 <span class="k">my</span><span class="s">(</span><span class="i">@SDFilesList</span><span class="s">)</span><span class="sc">;</span> 56 <span class="i">@SDFilesList</span> = <span class="i">ExpandFileNames</span><span class="s">(</span>\<span class="i">@ARGV</span><span class="cm">,</span> <span class="q">"sdf sd"</span><span class="s">)</span><span class="sc">;</span> 57 58 <span class="c"># Process options...</span> 59 <span class="k">print</span> <span class="q">"Processing options...\n"</span><span class="sc">;</span> 60 <span class="k">my</span><span class="s">(</span><span class="i">%OptionsInfo</span><span class="s">)</span><span class="sc">;</span> 61 <span class="i">ProcessOptions</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 62 63 <span class="c"># Collect information about SD files...</span> 64 <span class="k">print</span> <span class="q">"Checking input SD file(s)...\n"</span><span class="sc">;</span> 65 <span class="k">my</span><span class="s">(</span><span class="i">%SDFilesInfo</span><span class="s">)</span><span class="sc">;</span> 66 <span class="i">RetrieveSDFilesInfo</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 67 68 <span class="c"># Generate output files...</span> 69 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span> 70 <span class="k">if</span> <span class="s">(</span><span class="i">@SDFilesList</span> > <span class="n">1</span><span class="s">)</span> <span class="s">{</span> 71 <span class="k">print</span> <span class="q">"\nProcessing SD files...\n"</span><span class="sc">;</span> 72 <span class="s">}</span> 73 <span class="k">for</span> <span class="i">$FileIndex</span> <span class="s">(</span><span class="n">0</span> .. <span class="i">$#SDFilesList</span><span class="s">)</span> <span class="s">{</span> 74 <span class="k">if</span> <span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">FileOkay</span>}[<span class="i">$FileIndex</span>]<span class="s">)</span> <span class="s">{</span> 75 <span class="k">print</span> <span class="q">"\nProcessing file $SDFilesList[$FileIndex]...\n"</span><span class="sc">;</span> 76 <span class="i">ExtractFromSDFile</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span> 77 <span class="s">}</span> 78 <span class="s">}</span> 79 <span class="k">print</span> <span class="q">"\n$ScriptName:Done...\n\n"</span><span class="sc">;</span> 80 81 <span class="i">$EndTime</span> = <span class="w">new</span> <span class="w">Benchmark</span><span class="sc">;</span> 82 <span class="i">$TotalTime</span> = <span class="w">timediff</span> <span class="s">(</span><span class="i">$EndTime</span><span class="cm">,</span> <span class="i">$StartTime</span><span class="s">)</span><span class="sc">;</span> 83 <span class="k">print</span> <span class="q">"Total time: "</span><span class="cm">,</span> <span class="i">timestr</span><span class="s">(</span><span class="i">$TotalTime</span><span class="s">)</span><span class="cm">,</span> <span class="q">"\n"</span><span class="sc">;</span> 84 85 <span class="c">###############################################################################</span> 86 87 <span class="c"># Extract data from a SD file...</span> <a name="ExtractFromSDFile-"></a> 88 <span class="k">sub </span><span class="m">ExtractFromSDFile</span> <span class="s">{</span> 89 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 90 91 <span class="i">OpenInputAndOutputFiles</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span> 92 93 <span class="j">MODE:</span> <span class="s">{</span> 94 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^AllDataFields$/i</span><span class="s">)</span> <span class="s">{</span> 95 <span class="i">ExtractAllDataFields</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span> 96 <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> 97 <span class="s">}</span> 98 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^CommonDataFields$/i</span><span class="s">)</span> <span class="s">{</span> 99 <span class="i">ExtractCommonDataFields</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span> 100 <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> 101 <span class="s">}</span> 102 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^DataFields$/i</span><span class="s">)</span> <span class="s">{</span> 103 <span class="i">ExtractDataFields</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span> 104 <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> 105 <span class="s">}</span> 106 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^(DataFieldByList|DatafieldUniqueByList)$/i</span><span class="s">)</span> <span class="s">{</span> 107 <span class="i">ExtractDataFieldByList</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span> 108 <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> 109 <span class="s">}</span> 110 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^DataFieldNotByList$/i</span><span class="s">)</span> <span class="s">{</span> 111 <span class="i">ExtractDataFieldNotByList</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span> 112 <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> 113 <span class="s">}</span> 114 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^DataFieldsByValue$/i</span><span class="s">)</span> <span class="s">{</span> 115 <span class="i">ExtractDataFieldsByValue</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span> 116 <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> 117 <span class="s">}</span> 118 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^DataFieldsByRegex$/i</span><span class="s">)</span> <span class="s">{</span> 119 <span class="i">ExtractDataFieldsByRegex</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span> 120 <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> 121 <span class="s">}</span> 122 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^RandomCmpds$/i</span><span class="s">)</span> <span class="s">{</span> 123 <span class="i">ExtractRandomCompounds</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span> 124 <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> 125 <span class="s">}</span> 126 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^MolNames$/i</span><span class="s">)</span> <span class="s">{</span> 127 <span class="i">ExtractMolNames</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span> 128 <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> 129 <span class="s">}</span> 130 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^RecordNum$/i</span><span class="s">)</span> <span class="s">{</span> 131 <span class="i">ExtractRecordNum</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span> 132 <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> 133 <span class="s">}</span> 134 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^RecordNums$/i</span><span class="s">)</span> <span class="s">{</span> 135 <span class="i">ExtractRecordNums</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span> 136 <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> 137 <span class="s">}</span> 138 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^RecordRange$/i</span><span class="s">)</span> <span class="s">{</span> 139 <span class="i">ExtractRecordRange</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span> 140 <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> 141 <span class="s">}</span> 142 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^2DCmpdRecords$/i</span><span class="s">)</span> <span class="s">{</span> 143 <span class="i">Extract2DCmpdRecords</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span> 144 <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> 145 <span class="s">}</span> 146 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^3DCmpdRecords$/i</span><span class="s">)</span> <span class="s">{</span> 147 <span class="i">Extract3DCmpdRecords</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span> 148 <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> 149 <span class="s">}</span> 150 <span class="k">die</span> <span class="q">"Error: The value specified, $Options{mode}, for option \"-m --mode\" is not valid. Allowed values: alldatafields, commondatafields, datafields, datafieldsbyvalue, datafieldbylist, datafielduniquebylist, datafieldnotbylist, molnames, randomcmpds, recordnum, recordnums, recordrange, 2dcmpdrecords, 3dcmpdrecords\n"</span><span class="sc">;</span> 151 <span class="s">}</span> 152 153 <span class="i">CloseInputAndOutputFiles</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 154 <span class="s">}</span> 155 156 <span class="c"># Extract all data fields...</span> <a name="ExtractAllDataFields-"></a> 157 <span class="k">sub </span><span class="m">ExtractAllDataFields</span> <span class="s">{</span> 158 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 159 <span class="k">my</span><span class="s">(</span><span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span> 160 161 <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataLabels</span>}} = <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">AllDataFieldLabels</span>}[<span class="i">$FileIndex</span>]}<span class="sc">;</span> 162 <span class="i">WriteTextFileColLabels</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 163 164 <span class="k">while</span> <span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>} = <span class="i">ReadCmpdString</span><span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span> 165 <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">"\n"</span><span class="cm">,</span> <span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>}<span class="sc">;</span> 166 <span class="i">%</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}} = <span class="i">GetCmpdDataHeaderLabelsAndValues</span><span class="s">(</span>\<span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span> 167 168 <span class="i">SetupDataValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 169 <span class="i">WriteTextFileCmpdData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 170 <span class="i">WriteSDFileCmpdData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 171 <span class="s">}</span> 172 <span class="s">}</span> 173 174 <span class="c"># Extract common data fields...</span> <a name="ExtractCommonDataFields-"></a> 175 <span class="k">sub </span><span class="m">ExtractCommonDataFields</span> <span class="s">{</span> 176 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 177 <span class="k">my</span><span class="s">(</span><span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span> 178 179 <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataLabels</span>}} = <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">CommonDataFieldLabels</span>}[<span class="i">$FileIndex</span>]}<span class="sc">;</span> 180 <span class="i">WriteTextFileColLabels</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 181 182 <span class="k">while</span> <span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>} = <span class="i">ReadCmpdString</span><span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span> 183 <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">"\n"</span><span class="cm">,</span> <span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>}<span class="sc">;</span> 184 <span class="i">%</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}} = <span class="i">GetCmpdDataHeaderLabelsAndValues</span><span class="s">(</span>\<span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span> 185 186 <span class="i">SetupDataValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 187 <span class="i">WriteTextFileCmpdData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 188 <span class="i">WriteSDFileCmpdData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 189 <span class="s">}</span> 190 <span class="s">}</span> 191 192 <span class="c"># Extract specified data fields...</span> <a name="ExtractDataFields-"></a> 193 <span class="k">sub </span><span class="m">ExtractDataFields</span> <span class="s">{</span> 194 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 195 <span class="k">my</span><span class="s">(</span><span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span> 196 197 <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataLabels</span>}} = <span class="i">@</span>{<span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldLabels</span>}}<span class="sc">;</span> 198 <span class="i">WriteTextFileColLabels</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 199 200 <span class="k">while</span> <span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>} = <span class="i">ReadCmpdString</span><span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span> 201 <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">"\n"</span><span class="cm">,</span> <span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>}<span class="sc">;</span> 202 <span class="i">%</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}} = <span class="i">GetCmpdDataHeaderLabelsAndValues</span><span class="s">(</span>\<span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span> 203 204 <span class="i">SetupDataValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 205 <span class="i">WriteTextFileCmpdData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 206 <span class="i">WriteSDFileCmpdData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 207 <span class="s">}</span> 208 <span class="s">}</span> 209 210 <span class="c"># Extract data fields using a list...</span> <a name="ExtractDataFieldByList-"></a> 211 <span class="k">sub </span><span class="m">ExtractDataFieldByList</span> <span class="s">{</span> 212 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 213 <span class="k">my</span><span class="s">(</span><span class="i">$CmpdNum</span><span class="cm">,</span> <span class="i">$Value</span><span class="cm">,</span> <span class="i">$SpecifiedDataFieldValuesFoundCount</span><span class="cm">,</span> <span class="i">$CurrentValue</span><span class="cm">,</span> <span class="i">$SpecifiedDataFieldLabel</span><span class="cm">,</span> <span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span> 214 215 <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataLabels</span>}} = <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">AllDataFieldLabels</span>}[<span class="i">$FileIndex</span>]}<span class="sc">;</span> 216 <span class="i">WriteTextFileColLabels</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 217 218 <span class="k">for</span> <span class="i">$Value</span> <span class="s">(</span><span class="k">keys</span> <span class="i">%</span>{<span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldValues</span>}}<span class="s">)</span> <span class="s">{</span> 219 <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldValues</span>}{<span class="i">$Value</span>} = <span class="q">"NotFound"</span><span class="sc">;</span> 220 <span class="s">}</span> 221 <span class="i">$SpecifiedDataFieldValuesFoundCount</span> = <span class="n">0</span><span class="sc">;</span> 222 <span class="i">$SpecifiedDataFieldLabel</span> = <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldLabel</span>}<span class="sc">;</span> 223 224 <span class="j">CMPDSTRING:</span> <span class="k">while</span> <span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>} = <span class="i">ReadCmpdString</span><span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span> 225 <span class="i">$CmpdNum</span>++<span class="sc">;</span> 226 227 <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">"\n"</span><span class="cm">,</span> <span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>}<span class="sc">;</span> 228 <span class="i">%</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}} = <span class="i">GetCmpdDataHeaderLabelsAndValues</span><span class="s">(</span>\<span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span> 229 230 <span class="k">if</span> <span class="s">(</span>!<span class="k">exists</span> <span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}{<span class="i">$SpecifiedDataFieldLabel</span>}<span class="s">)</span> <span class="s">{</span> 231 <span class="k">next</span> <span class="j">CMPDSTRING</span><span class="sc">;</span> 232 <span class="s">}</span> 233 234 <span class="i">SetupDataValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 235 236 <span class="i">$SpecifiedDataFieldLabel</span> = <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldLabel</span>}<span class="sc">;</span> 237 <span class="i">$CurrentValue</span> = <span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}{<span class="i">$SpecifiedDataFieldLabel</span>}<span class="sc">;</span> 238 239 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldValues</span>}{<span class="i">$CurrentValue</span>}<span class="s">)</span> <span class="s">{</span> 240 <span class="k">if</span> <span class="s">(</span><span class="i">$SpecifiedDataFieldValuesFoundCount</span> < <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldValuesCount</span>}<span class="s">)</span> <span class="s">{</span> 241 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldValues</span>}{<span class="i">$CurrentValue</span>} <span class="k">eq</span> <span class="q">"NotFound"</span><span class="s">)</span> <span class="s">{</span> 242 <span class="i">$SpecifiedDataFieldValuesFoundCount</span>++<span class="sc">;</span> 243 <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldValues</span>}{<span class="i">$CurrentValue</span>} = <span class="q">"Found"</span><span class="sc">;</span> 244 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^DataFieldUniqueByList$/i</span><span class="s">)</span> <span class="s">{</span> 245 <span class="i">WriteSDFileCmpdString</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 246 <span class="i">WriteTextFileCmpdData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 247 <span class="s">}</span> 248 <span class="s">}</span> 249 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^DataFieldByList$/i</span><span class="s">)</span> <span class="s">{</span> 250 <span class="i">WriteSDFileCmpdString</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 251 <span class="i">WriteTextFileCmpdData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 252 <span class="s">}</span> 253 <span class="s">}</span> 254 <span class="k">if</span> <span class="s">(</span><span class="i">$SpecifiedDataFieldValuesFoundCount</span> >= <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldValuesCount</span>}<span class="s">)</span> <span class="s">{</span> 255 <span class="k">last</span> <span class="j">CMPDSTRING</span><span class="sc">;</span> 256 <span class="s">}</span> 257 <span class="s">}</span> 258 <span class="s">}</span> 259 <span class="s">}</span> 260 261 <span class="c"># Extract data field whose values are not on the specified list...</span> <a name="ExtractDataFieldNotByList-"></a> 262 <span class="k">sub </span><span class="m">ExtractDataFieldNotByList</span> <span class="s">{</span> 263 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 264 <span class="k">my</span><span class="s">(</span><span class="i">$CurrentValue</span><span class="cm">,</span> <span class="i">$SpecifiedDataFieldLabel</span><span class="cm">,</span> <span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span> 265 266 <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataLabels</span>}} = <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">AllDataFieldLabels</span>}[<span class="i">$FileIndex</span>]}<span class="sc">;</span> 267 <span class="i">WriteTextFileColLabels</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 268 269 <span class="i">$SpecifiedDataFieldLabel</span> = <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldLabel</span>}<span class="sc">;</span> 270 271 <span class="j">CMPDSTRING:</span> <span class="k">while</span> <span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>} = <span class="i">ReadCmpdString</span><span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span> 272 <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">"\n"</span><span class="cm">,</span> <span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>}<span class="sc">;</span> 273 <span class="i">%</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}} = <span class="i">GetCmpdDataHeaderLabelsAndValues</span><span class="s">(</span>\<span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span> 274 275 <span class="k">if</span> <span class="s">(</span>!<span class="k">exists</span> <span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}{<span class="i">$SpecifiedDataFieldLabel</span>}<span class="s">)</span> <span class="s">{</span> 276 <span class="k">next</span> <span class="j">CMPDSTRING</span><span class="sc">;</span> 277 <span class="s">}</span> 278 279 <span class="i">SetupDataValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 280 281 <span class="i">$CurrentValue</span> = <span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}{<span class="i">$SpecifiedDataFieldLabel</span>}<span class="sc">;</span> 282 283 <span class="c"># Make sure the current value is not empty and is not only specified list of values...</span> 284 <span class="k">if</span> <span class="s">(</span><span class="i">IsEmpty</span><span class="s">(</span><span class="i">$CurrentValue</span><span class="s">)</span> || <span class="k">exists</span> <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldValues</span>}{<span class="i">$CurrentValue</span>}<span class="s">)</span> <span class="s">{</span> 285 <span class="k">next</span> <span class="j">CMPDSTRING</span><span class="sc">;</span> 286 <span class="s">}</span> 287 288 <span class="i">WriteSDFileCmpdString</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 289 <span class="i">WriteTextFileCmpdData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 290 <span class="s">}</span> 291 <span class="s">}</span> 292 293 <span class="c"># Extract data fields by value...</span> <a name="ExtractDataFieldsByValue-"></a> 294 <span class="k">sub </span><span class="m">ExtractDataFieldsByValue</span> <span class="s">{</span> 295 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 296 <span class="k">my</span><span class="s">(</span><span class="i">$Label</span><span class="cm">,</span> <span class="i">$CurrentValue</span><span class="cm">,</span> <span class="i">$SpecifiedCriterion</span><span class="cm">,</span> <span class="i">$SpecifiedValue</span><span class="cm">,</span> <span class="i">$ViolationCount</span><span class="cm">,</span> <span class="i">$Nothing</span><span class="cm">,</span> <span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span> 297 298 <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataLabels</span>}} = <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">AllDataFieldLabels</span>}[<span class="i">$FileIndex</span>]}<span class="sc">;</span> 299 <span class="i">WriteTextFileColLabels</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 300 301 <span class="j">CMPDSTRING:</span> <span class="k">while</span> <span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>} = <span class="i">ReadCmpdString</span><span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span> 302 <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">"\n"</span><span class="cm">,</span> <span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>}<span class="sc">;</span> 303 <span class="i">%</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}} = <span class="i">GetCmpdDataHeaderLabelsAndValues</span><span class="s">(</span>\<span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span> 304 305 <span class="i">SetupDataValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 306 <span class="i">$ViolationCount</span> = <span class="n">0</span><span class="sc">;</span> 307 308 <span class="k">for</span> <span class="i">$Label</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldLabels</span>}}<span class="s">)</span> <span class="s">{</span> 309 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}{<span class="i">$Label</span>}<span class="s">)</span> <span class="s">{</span> 310 <span class="i">$CurrentValue</span> = <span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}{<span class="i">$Label</span>}<span class="sc">;</span> 311 <span class="i">$SpecifiedCriterion</span> = <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldCriteriaMap</span>}{<span class="i">$Label</span>}<span class="sc">;</span> 312 <span class="i">$SpecifiedValue</span> = <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldValuesMap</span>}{<span class="i">$Label</span>}<span class="sc">;</span> 313 314 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">NumericalComparison</span>}<span class="s">)</span> <span class="s">{</span> 315 <span class="j">CRITERION:</span> <span class="s">{</span> 316 <span class="k">if</span> <span class="s">(</span><span class="i">$SpecifiedCriterion</span> =~ <span class="q">/^eq$/i</span><span class="s">)</span> <span class="s">{</span> <span class="k">if</span> <span class="s">(</span><span class="i">$CurrentValue</span> != <span class="i">$SpecifiedValue</span><span class="s">)</span> <span class="s">{</span> <span class="i">$ViolationCount</span>++<span class="sc">;</span> <span class="k">last</span> <span class="j">CRITERION</span><span class="sc">;</span> <span class="s">}</span> <span class="s">}</span> 317 <span class="k">if</span> <span class="s">(</span><span class="i">$SpecifiedCriterion</span> =~ <span class="q">/^le$/i</span><span class="s">)</span> <span class="s">{</span> <span class="k">if</span> <span class="s">(</span><span class="i">$CurrentValue</span> > <span class="i">$SpecifiedValue</span><span class="s">)</span> <span class="s">{</span> <span class="i">$ViolationCount</span>++<span class="sc">;</span> <span class="k">last</span> <span class="j">CRITERION</span><span class="sc">;</span> <span class="s">}</span> <span class="s">}</span> 318 <span class="k">if</span> <span class="s">(</span><span class="i">$SpecifiedCriterion</span> =~ <span class="q">/^ge$/i</span><span class="s">)</span> <span class="s">{</span> <span class="k">if</span> <span class="s">(</span><span class="i">$CurrentValue</span> < <span class="i">$SpecifiedValue</span><span class="s">)</span> <span class="s">{</span> <span class="i">$ViolationCount</span>++<span class="sc">;</span> <span class="k">last</span> <span class="j">CRITERION</span><span class="sc">;</span> <span class="s">}</span> <span class="s">}</span> 319 <span class="i">$Nothing</span> = <span class="n">1</span><span class="sc">;</span> 320 <span class="s">}</span> 321 <span class="s">}</span> 322 <span class="k">else</span> <span class="s">{</span> 323 <span class="j">CRITERION:</span> <span class="s">{</span> 324 <span class="k">if</span> <span class="s">(</span><span class="i">$SpecifiedCriterion</span> =~ <span class="q">/^eq$/i</span><span class="s">)</span> <span class="s">{</span> <span class="k">if</span> <span class="s">(</span><span class="i">$CurrentValue</span> <span class="k">ne</span> <span class="i">$SpecifiedValue</span><span class="s">)</span> <span class="s">{</span> <span class="i">$ViolationCount</span>++<span class="sc">;</span> <span class="k">last</span> <span class="j">CRITERION</span><span class="sc">;</span> <span class="s">}</span> <span class="s">}</span> 325 <span class="k">if</span> <span class="s">(</span><span class="i">$SpecifiedCriterion</span> =~ <span class="q">/^le$/i</span><span class="s">)</span> <span class="s">{</span> <span class="k">if</span> <span class="s">(</span><span class="i">$CurrentValue</span> <span class="k">gt</span> <span class="i">$SpecifiedValue</span><span class="s">)</span> <span class="s">{</span> <span class="i">$ViolationCount</span>++<span class="sc">;</span> <span class="k">last</span> <span class="j">CRITERION</span><span class="sc">;</span> <span class="s">}</span> <span class="s">}</span> 326 <span class="k">if</span> <span class="s">(</span><span class="i">$SpecifiedCriterion</span> =~ <span class="q">/^ge$/i</span><span class="s">)</span> <span class="s">{</span> <span class="k">if</span> <span class="s">(</span><span class="i">$CurrentValue</span> <span class="k">lt</span> <span class="i">$SpecifiedValue</span><span class="s">)</span> <span class="s">{</span> <span class="i">$ViolationCount</span>++<span class="sc">;</span> <span class="k">last</span> <span class="j">CRITERION</span><span class="sc">;</span> <span class="s">}</span> <span class="s">}</span> 327 <span class="i">$Nothing</span> = <span class="n">1</span><span class="sc">;</span> 328 <span class="s">}</span> 329 <span class="s">}</span> 330 <span class="s">}</span> 331 <span class="s">}</span> 332 <span class="k">if</span> <span class="s">(</span><span class="i">$ViolationCount</span> <= <span class="i">$OptionsInfo</span>{<span class="w">Violations</span>}<span class="s">)</span> <span class="s">{</span> 333 <span class="i">WriteSDFileCmpdString</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 334 <span class="i">WriteTextFileCmpdData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 335 <span class="s">}</span> 336 <span class="s">}</span> 337 <span class="s">}</span> 338 339 <span class="c"># Extract data fields by value using regular expression match...</span> <a name="ExtractDataFieldsByRegex-"></a> 340 <span class="k">sub </span><span class="m">ExtractDataFieldsByRegex</span> <span class="s">{</span> 341 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 342 <span class="k">my</span><span class="s">(</span><span class="i">$Label</span><span class="cm">,</span> <span class="i">$CurrentValue</span><span class="cm">,</span> <span class="i">$SpecifiedRegexCriterion</span><span class="cm">,</span> <span class="i">$SpecifiedRegex</span><span class="cm">,</span> <span class="i">$ViolationCount</span><span class="cm">,</span> <span class="i">$Nothing</span><span class="cm">,</span> <span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span> 343 344 <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataLabels</span>}} = <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">AllDataFieldLabels</span>}[<span class="i">$FileIndex</span>]}<span class="sc">;</span> 345 <span class="i">WriteTextFileColLabels</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 346 347 <span class="j">CMPDSTRING:</span> <span class="k">while</span> <span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>} = <span class="i">ReadCmpdString</span><span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span> 348 <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">"\n"</span><span class="cm">,</span> <span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>}<span class="sc">;</span> 349 <span class="i">%</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}} = <span class="i">GetCmpdDataHeaderLabelsAndValues</span><span class="s">(</span>\<span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span> 350 351 <span class="i">SetupDataValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 352 <span class="i">$ViolationCount</span> = <span class="n">0</span><span class="sc">;</span> 353 354 <span class="k">for</span> <span class="i">$Label</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldLabels</span>}}<span class="s">)</span> <span class="s">{</span> 355 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}{<span class="i">$Label</span>}<span class="s">)</span> <span class="s">{</span> 356 <span class="i">$CurrentValue</span> = <span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}{<span class="i">$Label</span>}<span class="sc">;</span> 357 <span class="i">$SpecifiedRegexCriterion</span> = <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldRegexCriteriaMap</span>}{<span class="i">$Label</span>}<span class="sc">;</span> 358 <span class="i">$SpecifiedRegex</span> = <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldRegexMap</span>}{<span class="i">$Label</span>}<span class="sc">;</span> 359 360 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">RegexIgnoreCase</span>}<span class="s">)</span> <span class="s">{</span> 361 <span class="j">CRITERION:</span> <span class="s">{</span> 362 <span class="k">if</span> <span class="s">(</span><span class="i">$SpecifiedRegexCriterion</span> =~ <span class="q">/^eq$/i</span><span class="s">)</span> <span class="s">{</span> <span class="k">if</span> <span class="s">(</span><span class="i">$CurrentValue</span> !~ <span class="q">/$SpecifiedRegex/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$ViolationCount</span>++<span class="sc">;</span> <span class="k">last</span> <span class="j">CRITERION</span><span class="sc">;</span> <span class="s">}</span> <span class="s">}</span> 363 <span class="k">if</span> <span class="s">(</span><span class="i">$SpecifiedRegexCriterion</span> =~ <span class="q">/^ne$/i</span><span class="s">)</span> <span class="s">{</span> <span class="k">if</span> <span class="s">(</span><span class="i">$CurrentValue</span> =~ <span class="q">/$SpecifiedRegex/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$ViolationCount</span>++<span class="sc">;</span> <span class="k">last</span> <span class="j">CRITERION</span><span class="sc">;</span> <span class="s">}</span> <span class="s">}</span> 364 <span class="i">$Nothing</span> = <span class="n">1</span><span class="sc">;</span> 365 <span class="s">}</span> 366 <span class="s">}</span> 367 <span class="k">else</span> <span class="s">{</span> 368 <span class="j">CRITERION:</span> <span class="s">{</span> 369 <span class="k">if</span> <span class="s">(</span><span class="i">$SpecifiedRegexCriterion</span> =~ <span class="q">/^eq$/i</span><span class="s">)</span> <span class="s">{</span> <span class="k">if</span> <span class="s">(</span><span class="i">$CurrentValue</span> !~ <span class="q">/$SpecifiedRegex/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$ViolationCount</span>++<span class="sc">;</span> <span class="k">last</span> <span class="j">CRITERION</span><span class="sc">;</span> <span class="s">}</span> <span class="s">}</span> 370 <span class="k">if</span> <span class="s">(</span><span class="i">$SpecifiedRegexCriterion</span> =~ <span class="q">/^ne$/i</span><span class="s">)</span> <span class="s">{</span> <span class="k">if</span> <span class="s">(</span><span class="i">$CurrentValue</span> =~ <span class="q">/$SpecifiedRegex/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$ViolationCount</span>++<span class="sc">;</span> <span class="k">last</span> <span class="j">CRITERION</span><span class="sc">;</span> <span class="s">}</span> <span class="s">}</span> 371 <span class="i">$Nothing</span> = <span class="n">1</span><span class="sc">;</span> 372 <span class="s">}</span> 373 <span class="s">}</span> 374 <span class="s">}</span> 375 <span class="s">}</span> 376 <span class="k">if</span> <span class="s">(</span><span class="i">$ViolationCount</span> <= <span class="i">$OptionsInfo</span>{<span class="w">Violations</span>}<span class="s">)</span> <span class="s">{</span> 377 <span class="i">WriteSDFileCmpdString</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 378 <span class="i">WriteTextFileCmpdData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 379 <span class="s">}</span> 380 <span class="s">}</span> 381 <span class="s">}</span> 382 383 <span class="c"># Extract random compounds...</span> <a name="ExtractRandomCompounds-"></a> 384 <span class="k">sub </span><span class="m">ExtractRandomCompounds</span> <span class="s">{</span> 385 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 386 <span class="k">my</span><span class="s">(</span><span class="i">$CmpdNum</span><span class="cm">,</span> <span class="i">$CmpdCount</span><span class="cm">,</span> <span class="i">$RandomCycleCount</span><span class="cm">,</span> <span class="i">$RandomIndex</span><span class="cm">,</span> <span class="i">@CmpdLines</span><span class="cm">,</span> <span class="i">%RandomCmpdIndexMap</span><span class="s">)</span><span class="sc">;</span> 387 388 <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataLabels</span>}} = <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">AllDataFieldLabels</span>}[<span class="i">$FileIndex</span>]}<span class="sc">;</span> 389 <span class="i">WriteTextFileColLabels</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 390 391 <span class="i">$CmpdCount</span> = <span class="i">$SDFilesInfo</span>{<span class="w">CmpdCount</span>}[<span class="i">$FileIndex</span>]<span class="sc">;</span> 392 <span class="k">srand</span><span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Seed</span>}<span class="s">)</span><span class="sc">;</span> 393 <span class="i">$RandomCycleCount</span> = <span class="n">0</span><span class="sc">;</span> 394 395 <span class="i">%RandomCmpdIndexMap</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 396 <span class="k">while</span> <span class="s">(</span><span class="i">$RandomCycleCount</span> <= <span class="i">$CmpdCount</span> && <span class="i">$RandomCycleCount</span> <= <span class="i">$OptionsInfo</span>{<span class="w">NumOfCmpds</span>}<span class="s">)</span> <span class="s">{</span> 397 <span class="i">$RandomCycleCount</span>++<span class="sc">;</span> 398 <span class="i">$RandomIndex</span> = <span class="k">int</span> <span class="s">(</span><span class="k">rand</span> <span class="i">$CmpdCount</span><span class="s">)</span> + <span class="n">1</span><span class="sc">;</span> 399 <span class="i">$RandomCmpdIndexMap</span>{<span class="i">$RandomIndex</span>} = <span class="i">$RandomIndex</span><span class="sc">;</span> 400 <span class="s">}</span> 401 402 <span class="i">$CmpdNum</span> = <span class="n">0</span><span class="sc">;</span> 403 <span class="j">CMPDSTRING:</span> <span class="k">while</span> <span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>} = <span class="i">ReadCmpdString</span><span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span> 404 <span class="i">$CmpdNum</span>++<span class="sc">;</span> 405 <span class="k">if</span> <span class="s">(</span>!<span class="k">exists</span> <span class="i">$RandomCmpdIndexMap</span>{<span class="i">$CmpdNum</span>}<span class="s">)</span> <span class="s">{</span> 406 <span class="k">next</span> <span class="j">CMPDSTRING</span><span class="sc">;</span> 407 <span class="s">}</span> 408 409 <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">"\n"</span><span class="cm">,</span> <span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>}<span class="sc">;</span> 410 411 <span class="i">WriteSDFileCmpdString</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 412 413 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">OutputTextFile</span>}<span class="s">)</span> <span class="s">{</span> 414 <span class="i">%</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}} = <span class="i">GetCmpdDataHeaderLabelsAndValues</span><span class="s">(</span>\<span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span> 415 <span class="i">SetupDataValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 416 <span class="i">WriteTextFileCmpdData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 417 <span class="s">}</span> 418 <span class="s">}</span> 419 <span class="s">}</span> 420 421 <span class="c"># Extract mol names...</span> <a name="ExtractMolNames-"></a> 422 <span class="k">sub </span><span class="m">ExtractMolNames</span> <span class="s">{</span> 423 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 424 <span class="k">my</span><span class="s">(</span><span class="i">$MolName</span><span class="cm">,</span> <span class="i">$NewTextFileRef</span><span class="cm">,</span> <span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span> 425 426 <span class="k">push</span> <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataLabels</span>}}<span class="cm">,</span> <span class="q">"MolName"</span><span class="sc">;</span> 427 <span class="i">WriteTextFileColLabels</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 428 429 <span class="i">$NewTextFileRef</span> = <span class="i">$SDFilesInfo</span>{<span class="w">NewTextFileRef</span>}<span class="sc">;</span> 430 <span class="k">while</span> <span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>} = <span class="i">ReadCmpdString</span><span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span> 431 <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">"\n"</span><span class="cm">,</span> <span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>}<span class="sc">;</span> 432 <span class="i">$MolName</span> = <span class="i">QuoteAWord</span><span class="s">(</span><span class="i">ParseCmpdMolNameLine</span><span class="s">(</span><span class="i">$CmpdLines</span>[<span class="n">0</span>]<span class="s">)</span><span class="cm">,</span> <span class="i">$OptionsInfo</span>{<span class="w">OutQuote</span>}<span class="s">)</span><span class="sc">;</span> 433 <span class="k">print</span> <span class="i">$NewTextFileRef</span> <span class="q">"$MolName\n"</span><span class="sc">;</span> 434 <span class="s">}</span> 435 <span class="s">}</span> 436 437 <span class="c"># Extract a specific compound record...</span> <a name="ExtractRecordNum-"></a> 438 <span class="k">sub </span><span class="m">ExtractRecordNum</span> <span class="s">{</span> 439 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 440 <span class="k">my</span><span class="s">(</span><span class="i">$CmpdNum</span><span class="cm">,</span> <span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span> 441 442 <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataLabels</span>}} = <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">AllDataFieldLabels</span>}[<span class="i">$FileIndex</span>]}<span class="sc">;</span> 443 <span class="i">WriteTextFileColLabels</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 444 445 <span class="i">$CmpdNum</span> = <span class="n">0</span><span class="sc">;</span> 446 447 <span class="j">CMPDSTRING:</span> <span class="k">while</span> <span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>} = <span class="i">ReadCmpdString</span><span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span> 448 <span class="i">$CmpdNum</span>++<span class="sc">;</span> 449 <span class="k">if</span> <span class="s">(</span><span class="i">$CmpdNum</span> != <span class="i">$OptionsInfo</span>{<span class="w">RecordNum</span>}<span class="s">)</span> <span class="s">{</span> 450 <span class="k">next</span> <span class="j">CMPDSTRING</span><span class="sc">;</span> 451 <span class="s">}</span> 452 453 <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">"\n"</span><span class="cm">,</span> <span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>}<span class="sc">;</span> 454 <span class="i">WriteSDFileCmpdString</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 455 456 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">OutputTextFile</span>}<span class="s">)</span> <span class="s">{</span> 457 <span class="i">%</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}} = <span class="i">GetCmpdDataHeaderLabelsAndValues</span><span class="s">(</span>\<span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span> 458 <span class="i">SetupDataValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 459 <span class="i">WriteTextFileCmpdData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 460 <span class="s">}</span> 461 <span class="k">last</span> <span class="j">CMPDSTRING</span><span class="sc">;</span> 462 <span class="s">}</span> 463 <span class="s">}</span> 464 465 <span class="c"># Extract a specific compound records...</span> <a name="ExtractRecordNums-"></a> 466 <span class="k">sub </span><span class="m">ExtractRecordNums</span> <span class="s">{</span> 467 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 468 <span class="k">my</span><span class="s">(</span><span class="i">$CmpdNum</span><span class="cm">,</span> <span class="i">$CmpdCount</span><span class="cm">,</span> <span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span> 469 470 <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataLabels</span>}} = <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">AllDataFieldLabels</span>}[<span class="i">$FileIndex</span>]}<span class="sc">;</span> 471 <span class="i">WriteTextFileColLabels</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 472 473 <span class="i">$CmpdNum</span> = <span class="n">0</span><span class="sc">;</span> 474 <span class="i">$CmpdCount</span> = <span class="n">0</span><span class="sc">;</span> 475 476 <span class="j">CMPDSTRING:</span> <span class="k">while</span> <span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>} = <span class="i">ReadCmpdString</span><span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span> 477 <span class="i">$CmpdNum</span>++<span class="sc">;</span> 478 479 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$OptionsInfo</span>{<span class="w">RecordNums</span>}{<span class="i">$CmpdNum</span>}<span class="s">)</span> <span class="s">{</span> 480 <span class="i">$CmpdCount</span>++<span class="sc">;</span> 481 <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">"\n"</span><span class="cm">,</span> <span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>}<span class="sc">;</span> 482 483 <span class="i">WriteSDFileCmpdString</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 484 485 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">OutputTextFile</span>}<span class="s">)</span> <span class="s">{</span> 486 <span class="i">%</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}} = <span class="i">GetCmpdDataHeaderLabelsAndValues</span><span class="s">(</span>\<span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span> 487 <span class="i">SetupDataValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 488 <span class="i">WriteTextFileCmpdData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 489 <span class="s">}</span> 490 <span class="s">}</span> 491 <span class="k">elsif</span> <span class="s">(</span><span class="i">$CmpdNum</span> > <span class="i">$OptionsInfo</span>{<span class="w">RecordNumsMax</span>} || <span class="i">$CmpdCount</span> >= <span class="i">$OptionsInfo</span>{<span class="w">RecordNumsCount</span>}<span class="s">)</span> <span class="s">{</span> 492 <span class="k">last</span> <span class="j">CMPDSTRING</span><span class="sc">;</span> 493 <span class="s">}</span> 494 <span class="s">}</span> 495 <span class="s">}</span> 496 497 498 <span class="c"># Extract compounds in a specific record range...</span> <a name="ExtractRecordRange-"></a> 499 <span class="k">sub </span><span class="m">ExtractRecordRange</span> <span class="s">{</span> 500 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 501 <span class="k">my</span><span class="s">(</span><span class="i">$CmpdNum</span><span class="cm">,</span> <span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span> 502 503 <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataLabels</span>}} = <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">AllDataFieldLabels</span>}[<span class="i">$FileIndex</span>]}<span class="sc">;</span> 504 <span class="i">WriteTextFileColLabels</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 505 506 <span class="i">$CmpdNum</span> = <span class="n">0</span><span class="sc">;</span> 507 <span class="j">CMPDSTRING:</span> <span class="k">while</span> <span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>} = <span class="i">ReadCmpdString</span><span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span> 508 <span class="i">$CmpdNum</span>++<span class="sc">;</span> 509 510 <span class="k">if</span> <span class="s">(</span><span class="i">$CmpdNum</span> >= <span class="i">$OptionsInfo</span>{<span class="w">StartRecordNum</span>} && <span class="i">$CmpdNum</span> <= <span class="i">$OptionsInfo</span>{<span class="w">EndRecordNum</span>}<span class="s">)</span> <span class="s">{</span> 511 <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">"\n"</span><span class="cm">,</span> <span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>}<span class="sc">;</span> 512 513 <span class="i">WriteSDFileCmpdString</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 514 515 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">OutputTextFile</span>}<span class="s">)</span> <span class="s">{</span> 516 <span class="i">%</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}} = <span class="i">GetCmpdDataHeaderLabelsAndValues</span><span class="s">(</span>\<span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span> 517 <span class="i">SetupDataValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 518 <span class="i">WriteTextFileCmpdData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 519 <span class="s">}</span> 520 <span class="s">}</span> 521 <span class="k">elsif</span> <span class="s">(</span><span class="i">$CmpdNum</span> > <span class="i">$OptionsInfo</span>{<span class="w">EndRecordNum</span>}<span class="s">)</span> <span class="s">{</span> 522 <span class="k">last</span> <span class="j">CMPDSTRING</span><span class="sc">;</span> 523 <span class="s">}</span> 524 <span class="s">}</span> 525 <span class="s">}</span> 526 527 <span class="c"># Extract 2D compound records...</span> <a name="Extract2DCmpdRecords-"></a> 528 <span class="k">sub </span><span class="m">Extract2DCmpdRecords</span> <span class="s">{</span> 529 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 530 <span class="k">my</span><span class="s">(</span><span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span> 531 532 <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataLabels</span>}} = <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">AllDataFieldLabels</span>}[<span class="i">$FileIndex</span>]}<span class="sc">;</span> 533 <span class="i">WriteTextFileColLabels</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 534 535 536 <span class="j">CMPDSTRING:</span> <span class="k">while</span> <span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>} = <span class="i">ReadCmpdString</span><span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span> 537 <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">"\n"</span><span class="cm">,</span> <span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>}<span class="sc">;</span> 538 <span class="k">if</span> <span class="s">(</span>!<span class="i">IsCmpd2D</span><span class="s">(</span>\<span class="i">@CmpdLines</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 539 <span class="k">next</span> <span class="j">CMPDSTRING</span><span class="sc">;</span> 540 <span class="s">}</span> 541 542 <span class="i">WriteSDFileCmpdString</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 543 544 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">OutputTextFile</span>}<span class="s">)</span> <span class="s">{</span> 545 <span class="i">%</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}} = <span class="i">GetCmpdDataHeaderLabelsAndValues</span><span class="s">(</span>\<span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span> 546 <span class="i">SetupDataValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 547 <span class="i">WriteTextFileCmpdData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 548 <span class="s">}</span> 549 <span class="s">}</span> 550 <span class="s">}</span> 551 552 <span class="c"># Extract 3D compound records...</span> <a name="Extract3DCmpdRecords-"></a> 553 <span class="k">sub </span><span class="m">Extract3DCmpdRecords</span> <span class="s">{</span> 554 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 555 <span class="k">my</span><span class="s">(</span><span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span> 556 557 <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataLabels</span>}} = <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">AllDataFieldLabels</span>}[<span class="i">$FileIndex</span>]}<span class="sc">;</span> 558 <span class="i">WriteTextFileColLabels</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 559 560 561 <span class="j">CMPDSTRING:</span> <span class="k">while</span> <span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>} = <span class="i">ReadCmpdString</span><span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span> 562 <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">"\n"</span><span class="cm">,</span> <span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>}<span class="sc">;</span> 563 <span class="k">if</span> <span class="s">(</span>!<span class="i">IsCmpd3D</span><span class="s">(</span>\<span class="i">@CmpdLines</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 564 <span class="k">next</span> <span class="j">CMPDSTRING</span><span class="sc">;</span> 565 <span class="s">}</span> 566 567 <span class="i">WriteSDFileCmpdString</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 568 569 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">OutputTextFile</span>}<span class="s">)</span> <span class="s">{</span> 570 <span class="i">%</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}} = <span class="i">GetCmpdDataHeaderLabelsAndValues</span><span class="s">(</span>\<span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span> 571 <span class="i">SetupDataValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 572 <span class="i">WriteTextFileCmpdData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 573 <span class="s">}</span> 574 <span class="s">}</span> 575 <span class="s">}</span> 576 577 578 <span class="c"># Open input and output files...</span> <a name="OpenInputAndOutputFiles-"></a> 579 <span class="k">sub </span><span class="m">OpenInputAndOutputFiles</span> <span class="s">{</span> 580 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 581 582 <span class="i">$SDFilesInfo</span>{<span class="w">NewTextFileRef</span>} = <span class="k">undef</span><span class="sc">;</span> 583 <span class="i">$SDFilesInfo</span>{<span class="w">NewSDFileRef</span>} = <span class="k">undef</span><span class="sc">;</span> 584 585 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">OutputTextFile</span>} && <span class="i">$OptionsInfo</span>{<span class="w">OutputSDFile</span>}<span class="s">)</span> <span class="s">{</span> 586 <span class="k">print</span> <span class="q">"Generating files $SDFilesInfo{NewSDFileName}[$FileIndex] and $SDFilesInfo{NewTextFileName}[$FileIndex]...\n"</span><span class="sc">;</span> 587 <span class="s">}</span> 588 <span class="k">elsif</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">OutputSDFile</span>}<span class="s">)</span> <span class="s">{</span> 589 <span class="k">print</span> <span class="q">"Generating file $SDFilesInfo{NewSDFileName}[$FileIndex]...\n"</span><span class="sc">;</span> 590 <span class="s">}</span> 591 <span class="k">else</span> <span class="s">{</span> 592 <span class="k">print</span> <span class="q">"Generating file $SDFilesInfo{NewTextFileName}[$FileIndex]...\n"</span><span class="sc">;</span> 593 <span class="s">}</span> 594 595 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">OutputSDFile</span>}<span class="s">)</span> <span class="s">{</span> 596 <span class="k">open</span> <span class="w">NEWSDFILE</span><span class="cm">,</span> <span class="q">">$SDFilesInfo{NewSDFileName}[$FileIndex]"</span> <span class="k">or</span> <span class="k">die</span> <span class="q">"Error: Couldn't open $SDFilesInfo{NewSDFileName}[$FileIndex]: $! \n"</span><span class="sc">;</span> 597 <span class="i">$SDFilesInfo</span>{<span class="w">NewSDFileRef</span>} = \<span class="i">*NEWSDFILE</span><span class="sc">;</span> 598 <span class="s">}</span> 599 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">OutputTextFile</span>}<span class="s">)</span> <span class="s">{</span> 600 <span class="k">open</span> <span class="w">NEWTEXTFILE</span><span class="cm">,</span> <span class="q">">$SDFilesInfo{NewTextFileName}[$FileIndex]"</span> <span class="k">or</span> <span class="k">die</span> <span class="q">"Error: Couldn't open $SDFilesInfo{NewTextFileName}[$FileIndex]: $! \n"</span><span class="sc">;</span> 601 <span class="i">$SDFilesInfo</span>{<span class="w">NewTextFileRef</span>} = \<span class="i">*NEWTEXTFILE</span><span class="sc">;</span> 602 <span class="s">}</span> 603 604 <span class="k">open</span> <span class="w">SDFILE</span><span class="cm">,</span> <span class="q">"$SDFilesList[$FileIndex]"</span> <span class="k">or</span> <span class="k">die</span> <span class="q">"Error: Couldn't open $SDFilesList[$FileIndex]: $! \n"</span><span class="sc">;</span> 605 <span class="i">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>} = \<span class="i">*SDFILE</span><span class="sc">;</span> 606 607 <span class="s">}</span> 608 609 <span class="c"># Close open input and output files...</span> <a name="CloseInputAndOutputFiles-"></a> 610 <span class="k">sub </span><span class="m">CloseInputAndOutputFiles</span> <span class="s">{</span> 611 <span class="k">if</span> <span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">NewSDFileRef</span>}<span class="s">)</span> <span class="s">{</span> 612 <span class="k">close</span> <span class="i">$SDFilesInfo</span>{<span class="w">NewSDFileRef</span>}<span class="sc">;</span> 613 <span class="s">}</span> 614 <span class="k">if</span> <span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">NewTextFileRef</span>}<span class="s">)</span> <span class="s">{</span> 615 <span class="k">close</span> <span class="i">$SDFilesInfo</span>{<span class="w">NewTextFileRef</span>}<span class="sc">;</span> 616 <span class="s">}</span> 617 618 <span class="k">if</span> <span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>}<span class="s">)</span> <span class="s">{</span> 619 <span class="k">close</span> <span class="i">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>}<span class="sc">;</span> 620 <span class="s">}</span> 621 622 <span class="i">$SDFilesInfo</span>{<span class="w">NewTextFileRef</span>} = <span class="k">undef</span><span class="sc">;</span> 623 <span class="i">$SDFilesInfo</span>{<span class="w">NewSDFileRef</span>} = <span class="k">undef</span><span class="sc">;</span> 624 <span class="i">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>} = <span class="k">undef</span><span class="sc">;</span> 625 <span class="s">}</span> 626 627 <span class="c"># Write out column labels for text file...</span> <a name="WriteTextFileColLabels-"></a> 628 <span class="k">sub </span><span class="m">WriteTextFileColLabels</span> <span class="s">{</span> 629 <span class="k">my</span><span class="s">(</span><span class="i">$ColLabelsLine</span><span class="cm">,</span> <span class="i">$NewTextFileRef</span><span class="s">)</span><span class="sc">;</span> 630 631 <span class="k">if</span> <span class="s">(</span>!<span class="i">$OptionsInfo</span>{<span class="w">OutputTextFile</span>}<span class="s">)</span> <span class="s">{</span> 632 <span class="k">return</span><span class="sc">;</span> 633 <span class="s">}</span> 634 <span class="i">$NewTextFileRef</span> = <span class="i">$SDFilesInfo</span>{<span class="w">NewTextFileRef</span>}<span class="sc">;</span> 635 636 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">OutputStrDataString</span>}<span class="s">)</span> <span class="s">{</span> 637 <span class="c"># Append structure data string label...</span> 638 <span class="k">my</span><span class="s">(</span><span class="i">@DataLabels</span><span class="s">)</span><span class="sc">;</span> 639 640 <span class="i">@DataLabels</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 641 <span class="k">push</span> <span class="i">@DataLabels</span><span class="cm">,</span> <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataLabels</span>}}<span class="sc">;</span> 642 <span class="k">push</span> <span class="i">@DataLabels</span><span class="cm">,</span> <span class="q">"StructureDataString"</span><span class="sc">;</span> 643 644 <span class="i">$ColLabelsLine</span> = <span class="i">JoinWords</span><span class="s">(</span>\<span class="i">@DataLabels</span><span class="cm">,</span> <span class="i">$OptionsInfo</span>{<span class="w">OutDelim</span>}<span class="cm">,</span> <span class="i">$OptionsInfo</span>{<span class="w">OutQuote</span>}<span class="s">)</span><span class="sc">;</span> 645 <span class="s">}</span> 646 <span class="k">else</span> <span class="s">{</span> 647 <span class="i">$ColLabelsLine</span> = <span class="i">JoinWords</span><span class="s">(</span>\<span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataLabels</span>}}<span class="cm">,</span> <span class="i">$OptionsInfo</span>{<span class="w">OutDelim</span>}<span class="cm">,</span> <span class="i">$OptionsInfo</span>{<span class="w">OutQuote</span>}<span class="s">)</span><span class="sc">;</span> 648 <span class="s">}</span> 649 <span class="k">print</span> <span class="i">$NewTextFileRef</span> <span class="q">"$ColLabelsLine\n"</span><span class="sc">;</span> 650 <span class="s">}</span> 651 652 <span class="c"># Setup values for data fields...</span> <a name="SetupDataValues-"></a> 653 <span class="k">sub </span><span class="m">SetupDataValues</span> <span class="s">{</span> 654 <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataValues</span>}} = <span class="k">map</span> <span class="s">{</span> <span class="k">exists</span> <span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}{<span class="i">$_</span>} ? <span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}{<span class="i">$_</span>} <span class="co">:</span> <span class="q">""</span> <span class="s">}</span> <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataLabels</span>}}<span class="sc">;</span> 655 <span class="s">}</span> 656 657 <span class="c"># Write out structure data and specific data fields to SD file...</span> <a name="WriteSDFileCmpdData-"></a> 658 <span class="k">sub </span><span class="m">WriteSDFileCmpdData</span> <span class="s">{</span> 659 <span class="k">my</span><span class="s">(</span><span class="i">$MolString</span><span class="cm">,</span> <span class="i">$Count</span><span class="cm">,</span> <span class="i">$NewSDFileRef</span><span class="s">)</span><span class="sc">;</span> 660 661 <span class="k">if</span> <span class="s">(</span>!<span class="i">$OptionsInfo</span>{<span class="w">OutputSDFile</span>}<span class="s">)</span> <span class="s">{</span> 662 <span class="k">return</span><span class="sc">;</span> 663 <span class="s">}</span> 664 665 <span class="i">$NewSDFileRef</span> = <span class="i">$SDFilesInfo</span>{<span class="w">NewSDFileRef</span>}<span class="sc">;</span> 666 667 <span class="s">(</span><span class="i">$MolString</span><span class="s">)</span> = <span class="k">split</span> <span class="q">"M END"</span><span class="cm">,</span> <span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>}<span class="sc">;</span> 668 <span class="i">$MolString</span> .= <span class="q">"M END"</span><span class="sc">;</span> 669 <span class="k">print</span> <span class="i">$NewSDFileRef</span> <span class="q">"$MolString\n"</span><span class="sc">;</span> 670 671 <span class="k">for</span> <span class="i">$Count</span> <span class="s">(</span><span class="n">0</span> .. <span class="i">$#</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataLabels</span>}}<span class="s">)</span> <span class="s">{</span> 672 <span class="k">print</span> <span class="i">$NewSDFileRef</span> <span class="q">"> <$SDFilesInfo{DataLabels}[$Count]>\n$SDFilesInfo{DataValues}[$Count]\n\n"</span><span class="sc">;</span> 673 <span class="s">}</span> 674 <span class="k">print</span> <span class="i">$NewSDFileRef</span> <span class="q">"\$\$\$\$\n"</span><span class="sc">;</span> 675 <span class="s">}</span> 676 677 <span class="c"># Write out compound string...</span> <a name="WriteSDFileCmpdString-"></a> 678 <span class="k">sub </span><span class="m">WriteSDFileCmpdString</span> <span class="s">{</span> 679 <span class="k">my</span><span class="s">(</span><span class="i">$NewSDFileRef</span><span class="s">)</span><span class="sc">;</span> 680 681 <span class="k">if</span> <span class="s">(</span>!<span class="i">$OptionsInfo</span>{<span class="w">OutputSDFile</span>}<span class="s">)</span> <span class="s">{</span> 682 <span class="k">return</span><span class="sc">;</span> 683 <span class="s">}</span> 684 685 <span class="i">$NewSDFileRef</span> = <span class="i">$SDFilesInfo</span>{<span class="w">NewSDFileRef</span>}<span class="sc">;</span> 686 <span class="k">print</span> <span class="i">$NewSDFileRef</span> <span class="q">"$SDFilesInfo{CmpdString}\n"</span><span class="sc">;</span> 687 <span class="s">}</span> 688 689 <span class="c"># Write out data for text file...</span> <a name="WriteTextFileCmpdData-"></a> 690 <span class="k">sub </span><span class="m">WriteTextFileCmpdData</span> <span class="s">{</span> 691 <span class="k">my</span><span class="s">(</span><span class="i">$DataValuesLine</span><span class="cm">,</span> <span class="i">$NewTextFileRef</span><span class="s">)</span><span class="sc">;</span> 692 693 <span class="k">if</span> <span class="s">(</span>!<span class="i">$OptionsInfo</span>{<span class="w">OutputTextFile</span>}<span class="s">)</span> <span class="s">{</span> 694 <span class="k">return</span><span class="sc">;</span> 695 <span class="s">}</span> 696 697 <span class="i">$NewTextFileRef</span> = <span class="i">$SDFilesInfo</span>{<span class="w">NewTextFileRef</span>}<span class="sc">;</span> 698 <span class="i">$DataValuesLine</span> = <span class="i">JoinWords</span><span class="s">(</span>\<span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataValues</span>}}<span class="cm">,</span> <span class="i">$OptionsInfo</span>{<span class="w">OutDelim</span>}<span class="cm">,</span> <span class="i">$OptionsInfo</span>{<span class="w">OutQuote</span>}<span class="s">)</span><span class="sc">;</span> 699 700 <span class="c"># Handle multiple lines data values for data fields by joining 'em using semicolons...</span> 701 <span class="k">if</span> <span class="s">(</span><span class="i">$DataValuesLine</span> =~ <span class="q">/\n/</span><span class="s">)</span> <span class="s">{</span> 702 <span class="i">$DataValuesLine</span> =~ <span class="q">s/\n/;/g</span><span class="sc">;</span> 703 <span class="s">}</span> 704 705 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">OutputStrDataString</span>}<span class="s">)</span> <span class="s">{</span> 706 <span class="c"># Append structure data string...</span> 707 <span class="k">my</span><span class="s">(</span><span class="i">$StrDataString</span><span class="cm">,</span> <span class="i">$OutQuoteValue</span><span class="cm">,</span> <span class="i">$OutDelim</span><span class="cm">,</span> <span class="i">$StrDataStringDelimiter</span><span class="s">)</span><span class="sc">;</span> 708 709 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">StrDataStringWithFields</span>}<span class="s">)</span> <span class="s">{</span> 710 <span class="i">$StrDataString</span> = <span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>}<span class="sc">;</span> 711 <span class="s">}</span> 712 <span class="k">else</span> <span class="s">{</span> 713 <span class="s">(</span><span class="i">$StrDataString</span><span class="s">)</span> = <span class="k">split</span> <span class="q">"M END"</span><span class="cm">,</span> <span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>}<span class="sc">;</span> 714 <span class="i">$StrDataString</span> .= <span class="q">"M END"</span><span class="sc">;</span> 715 <span class="s">}</span> 716 <span class="i">$StrDataStringDelimiter</span> = <span class="i">$OptionsInfo</span>{<span class="w">StrDataStringDelimiter</span>}<span class="sc">;</span> 717 <span class="i">$StrDataString</span> =~ <span class="q">s/\n/$StrDataStringDelimiter/g</span><span class="sc">;</span> 718 719 <span class="i">$OutDelim</span> = <span class="i">$OptionsInfo</span>{<span class="w">OutDelim</span>}<span class="sc">;</span> 720 <span class="i">$OutQuoteValue</span> = <span class="i">$OptionsInfo</span>{<span class="w">OutQuote</span>} ? <span class="q">"\""</span> <span class="co">:</span> <span class="q">""</span><span class="sc">;</span> 721 722 <span class="k">print</span> <span class="i">$NewTextFileRef</span> <span class="q">"$DataValuesLine${OutDelim}${OutQuoteValue}${StrDataString}${OutQuoteValue}\n"</span><span class="sc">;</span> 723 <span class="s">}</span> 724 <span class="k">else</span> <span class="s">{</span> 725 <span class="k">print</span> <span class="i">$NewTextFileRef</span> <span class="q">"$DataValuesLine\n"</span><span class="sc">;</span> 726 <span class="s">}</span> 727 <span class="s">}</span> 728 729 <span class="c"># Retrieve information about input SD files...</span> <a name="RetrieveSDFilesInfo-"></a> 730 <span class="k">sub </span><span class="m">RetrieveSDFilesInfo</span> <span class="s">{</span> 731 <span class="k">my</span><span class="s">(</span><span class="i">$SDFile</span><span class="cm">,</span> <span class="i">$Index</span><span class="cm">,</span> <span class="i">$FileDir</span><span class="cm">,</span> <span class="i">$FileExt</span><span class="cm">,</span> <span class="i">$FileName</span><span class="cm">,</span> <span class="i">$NewFileName</span><span class="cm">,</span> <span class="i">$NewSDFileName</span><span class="cm">,</span> <span class="i">$NewTextFileName</span><span class="cm">,</span> <span class="i">$CmpdCount</span><span class="s">)</span><span class="sc">;</span> 732 733 <span class="i">%SDFilesInfo</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 734 735 <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">FileOkay</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 736 <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">CmpdCount</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 737 <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">NewTextFileName</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 738 <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">NewSDFileName</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 739 740 <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">AllDataFieldLabels</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 741 <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">CommonDataFieldLabels</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 742 743 <span class="j">FILELIST:</span> <span class="k">for</span> <span class="i">$Index</span> <span class="s">(</span><span class="n">0</span> .. <span class="i">$#SDFilesList</span><span class="s">)</span> <span class="s">{</span> 744 <span class="i">$SDFile</span> = <span class="i">$SDFilesList</span>[<span class="i">$Index</span>]<span class="sc">;</span> 745 746 <span class="i">$SDFilesInfo</span>{<span class="w">FileOkay</span>}[<span class="i">$Index</span>] = <span class="n">0</span><span class="sc">;</span> 747 748 <span class="i">$SDFilesInfo</span>{<span class="w">CmpdCount</span>}[<span class="i">$Index</span>] = <span class="n">0</span><span class="sc">;</span> 749 <span class="i">$SDFilesInfo</span>{<span class="w">NewTextFileName</span>}[<span class="i">$Index</span>] = <span class="q">""</span><span class="sc">;</span> 750 <span class="i">$SDFilesInfo</span>{<span class="w">NewSDFileName</span>}[<span class="i">$Index</span>] = <span class="q">""</span><span class="sc">;</span> 751 752 <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">AllDataFieldLabels</span>}[<span class="i">$Index</span>]} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 753 <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">CommonDataFieldLabels</span>}[<span class="i">$Index</span>]} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 754 755 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="k">-e</span> <span class="i">$SDFile</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 756 <span class="k">warn</span> <span class="q">"Warning: Ignoring file $SDFile: It doesn't exist\n"</span><span class="sc">;</span> 757 <span class="k">next</span> <span class="j">FILELIST</span><span class="sc">;</span> 758 <span class="s">}</span> 759 760 <span class="k">if</span> <span class="s">(</span>!<span class="i">CheckFileType</span><span class="s">(</span><span class="i">$SDFile</span><span class="cm">,</span> <span class="q">"sd sdf"</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 761 <span class="k">warn</span> <span class="q">"Warning: Ignoring file $SDFile: It's not a SD file\n"</span><span class="sc">;</span> 762 <span class="k">next</span> <span class="j">FILELIST</span><span class="sc">;</span> 763 <span class="s">}</span> 764 765 <span class="c"># Generate appropriate name for the new output file.</span> 766 <span class="i">$FileDir</span> = <span class="q">""</span><span class="sc">;</span> <span class="i">$FileName</span> = <span class="q">""</span><span class="sc">;</span> <span class="i">$FileExt</span> = <span class="q">""</span><span class="sc">;</span> 767 <span class="s">(</span><span class="i">$FileDir</span><span class="cm">,</span> <span class="i">$FileName</span><span class="cm">,</span> <span class="i">$FileExt</span><span class="s">)</span> = <span class="i">ParseFileName</span><span class="s">(</span><span class="i">$SDFile</span><span class="s">)</span><span class="sc">;</span> 768 <span class="i">$NewFileName</span> = <span class="i">$FileName</span><span class="sc">;</span> 769 <span class="i">$NewFileName</span> = <span class="i">$FileName</span> . <span class="i">$OptionsInfo</span>{<span class="w">FileNameMode</span>}<span class="sc">;</span> 770 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">OutFileRoot</span>} && <span class="s">(</span><span class="i">@SDFilesList</span> == <span class="n">1</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 771 <span class="k">my</span> <span class="s">(</span><span class="i">$RootFileDir</span><span class="cm">,</span> <span class="i">$RootFileName</span><span class="cm">,</span> <span class="i">$RootFileExt</span><span class="s">)</span> = <span class="i">ParseFileName</span><span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">OutFileRoot</span>}<span class="s">)</span><span class="sc">;</span> 772 <span class="k">if</span> <span class="s">(</span><span class="i">$RootFileName</span> && <span class="i">$RootFileExt</span><span class="s">)</span> <span class="s">{</span> 773 <span class="i">$NewFileName</span> = <span class="i">$RootFileName</span><span class="sc">;</span> 774 <span class="s">}</span> 775 <span class="k">else</span> <span class="s">{</span> 776 <span class="i">$NewFileName</span> = <span class="i">$OptionsInfo</span>{<span class="w">OutFileRoot</span>}<span class="sc">;</span> 777 <span class="s">}</span> 778 <span class="s">}</span> 779 <span class="i">$NewSDFileName</span> = <span class="i">$NewFileName</span> . <span class="q">".$OptionsInfo{SDFileExt}"</span><span class="sc">;</span> 780 <span class="i">$NewTextFileName</span> = <span class="i">$NewFileName</span> . <span class="q">".$OptionsInfo{TextFileExt}"</span><span class="sc">;</span> 781 782 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">OutputSDFile</span>}<span class="s">)</span> <span class="s">{</span> 783 <span class="k">if</span> <span class="s">(</span><span class="k">lc</span><span class="s">(</span><span class="i">$NewSDFileName</span><span class="s">)</span> <span class="k">eq</span> <span class="k">lc</span><span class="s">(</span><span class="i">$SDFile</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 784 <span class="k">warn</span> <span class="q">"Warning: Ignoring input file $SDFile: Same output, $NewSDFileName, and input file names.\n"</span><span class="sc">;</span> 785 <span class="k">print</span> <span class="q">"Specify a different name using \"-r --root\" option or use default name.\n"</span><span class="sc">;</span> 786 <span class="k">next</span> <span class="j">FILELIST</span><span class="sc">;</span> 787 <span class="s">}</span> 788 <span class="s">}</span> 789 790 <span class="k">if</span> <span class="s">(</span>!<span class="i">$OptionsInfo</span>{<span class="w">Overwrite</span>}<span class="s">)</span> <span class="s">{</span> 791 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">OutputSDFile</span>}<span class="s">)</span> <span class="s">{</span> 792 <span class="k">if</span> <span class="s">(</span><span class="k">-e</span> <span class="i">$NewSDFileName</span><span class="s">)</span> <span class="s">{</span> 793 <span class="k">warn</span> <span class="q">"Warning: Ignoring file $SDFile: New file, $NewSDFileName, already exists\n"</span><span class="sc">;</span> 794 <span class="k">next</span> <span class="j">FILELIST</span><span class="sc">;</span> 795 <span class="s">}</span> 796 <span class="s">}</span> 797 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">OutputTextFile</span>}<span class="s">)</span> <span class="s">{</span> 798 <span class="k">if</span> <span class="s">(</span><span class="k">-e</span> <span class="i">$NewTextFileName</span><span class="s">)</span> <span class="s">{</span> 799 <span class="k">warn</span> <span class="q">"Warning: Ignoring file $SDFile: New file, $NewTextFileName, already exists\n"</span><span class="sc">;</span> 800 <span class="k">next</span> <span class="j">FILELIST</span><span class="sc">;</span> 801 <span class="s">}</span> 802 <span class="s">}</span> 803 <span class="s">}</span> 804 805 <span class="k">if</span> <span class="s">(</span>!<span class="k">open</span> <span class="w">SDFILE</span><span class="cm">,</span> <span class="q">"$SDFile"</span><span class="s">)</span> <span class="s">{</span> 806 <span class="k">warn</span> <span class="q">"Warning: Ignoring file $SDFile: Couldn't open it: $! \n"</span><span class="sc">;</span> 807 <span class="k">next</span> <span class="j">FILELIST</span><span class="sc">;</span> 808 <span class="s">}</span> 809 810 <span class="k">my</span><span class="s">(</span><span class="i">$CountCmpds</span><span class="cm">,</span> <span class="i">$CollectDataFields</span><span class="s">)</span><span class="sc">;</span> 811 <span class="k">my</span><span class="s">(</span><span class="i">$CmpdString</span><span class="cm">,</span> <span class="i">@CmpdLines</span><span class="cm">,</span> <span class="i">@DataFieldLabels</span><span class="cm">,</span> <span class="i">%DataFieldLabelsMap</span><span class="cm">,</span><span class="i">@CommonDataFieldLabels</span><span class="s">)</span><span class="sc">;</span> 812 813 <span class="i">$CountCmpds</span> = <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^randomcmpds$/i</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span> 814 815 <span class="i">$CollectDataFields</span> = <span class="s">(</span><span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^(alldatafields|commondatafields|randomcmpds)$/i</span> && <span class="i">$OptionsInfo</span>{<span class="w">OutputTextFile</span>}<span class="s">)</span> || <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^(datafieldsbyvalue|datafieldsbyregex)$/i</span> && <span class="i">$OptionsInfo</span>{<span class="w">OutputTextFile</span>}<span class="s">)</span> || <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^datafieldbylist$/i</span> && <span class="i">$OptionsInfo</span>{<span class="w">OutputTextFile</span>}<span class="s">)</span> || <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^datafielduniquebylist$/i</span> && <span class="i">$OptionsInfo</span>{<span class="w">OutputTextFile</span>}<span class="s">)</span> || <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^datafieldnotbylist$/i</span> && <span class="i">$OptionsInfo</span>{<span class="w">OutputTextFile</span>}<span class="s">)</span> || <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^recordnum$/i</span> && <span class="i">$OptionsInfo</span>{<span class="w">OutputTextFile</span>}<span class="s">)</span> || <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^recordnums$/i</span> && <span class="i">$OptionsInfo</span>{<span class="w">OutputTextFile</span>}<span class="s">)</span> || <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^recordrange$/i</span> && <span class="i">$OptionsInfo</span>{<span class="w">OutputTextFile</span>}<span class="s">)</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span> 816 817 <span class="i">$CmpdCount</span> = <span class="n">0</span><span class="sc">;</span> 818 <span class="k">if</span> <span class="s">(</span><span class="i">$CountCmpds</span> || <span class="i">$CollectDataFields</span><span class="s">)</span> <span class="s">{</span> 819 <span class="i">@DataFieldLabels</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 820 <span class="i">@CommonDataFieldLabels</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 821 <span class="i">%DataFieldLabelsMap</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 822 <span class="j">CMPDSTRING:</span> <span class="k">while</span> <span class="s">(</span><span class="i">$CmpdString</span> = <span class="i">ReadCmpdString</span><span class="s">(</span>\<span class="i">*SDFILE</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 823 <span class="i">$CmpdCount</span>++<span class="sc">;</span> 824 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^recordnum$/i</span><span class="s">)</span> <span class="s">{</span> 825 <span class="k">if</span> <span class="s">(</span><span class="i">$CmpdCount</span> == <span class="i">$OptionsInfo</span>{<span class="w">RecordNum</span>}<span class="s">)</span> <span class="s">{</span> 826 <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">"\n"</span><span class="cm">,</span> <span class="i">$CmpdString</span><span class="sc">;</span> 827 <span class="i">@DataFieldLabels</span> = <span class="i">GetCmpdDataHeaderLabels</span><span class="s">(</span>\<span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span> 828 <span class="k">last</span> <span class="j">CMPDSTRING</span><span class="sc">;</span> 829 <span class="s">}</span> 830 <span class="s">}</span> 831 <span class="k">if</span> <span class="s">(</span><span class="i">$CollectDataFields</span><span class="s">)</span> <span class="s">{</span> 832 <span class="k">my</span><span class="s">(</span><span class="i">$Label</span><span class="s">)</span><span class="sc">;</span> 833 <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">"\n"</span><span class="cm">,</span> <span class="i">$CmpdString</span><span class="sc">;</span> 834 <span class="c"># Process compound data header labels and figure out which ones are present for</span> 835 <span class="c"># all the compounds...</span> 836 <span class="k">if</span> <span class="s">(</span><span class="i">@DataFieldLabels</span><span class="s">)</span> <span class="s">{</span> 837 <span class="k">my</span> <span class="s">(</span><span class="i">@CmpdDataFieldLabels</span><span class="s">)</span> = <span class="i">GetCmpdDataHeaderLabels</span><span class="s">(</span>\<span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span> 838 <span class="k">my</span><span class="s">(</span><span class="i">%CmpdDataFieldLabelsMap</span><span class="s">)</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 839 <span class="c"># Setup a map for the current labels...</span> 840 <span class="k">for</span> <span class="i">$Label</span> <span class="s">(</span><span class="i">@CmpdDataFieldLabels</span><span class="s">)</span> <span class="s">{</span> 841 <span class="i">$CmpdDataFieldLabelsMap</span>{<span class="i">$Label</span>} = <span class="q">"PresentInSome"</span><span class="sc">;</span> 842 <span class="s">}</span> 843 <span class="c"># Check the presence old labels for this compound; otherwise, mark 'em new...</span> 844 <span class="k">for</span> <span class="i">$Label</span> <span class="s">(</span><span class="i">@DataFieldLabels</span><span class="s">)</span> <span class="s">{</span> 845 <span class="k">if</span> <span class="s">(</span>!<span class="i">$CmpdDataFieldLabelsMap</span>{<span class="i">$Label</span>}<span class="s">)</span> <span class="s">{</span> 846 <span class="i">$DataFieldLabelsMap</span>{<span class="i">$Label</span>} = <span class="q">"PresentInSome"</span><span class="sc">;</span> 847 <span class="s">}</span> 848 <span class="s">}</span> 849 <span class="c"># Check the presence this compound in the old labels; otherwise, add 'em...</span> 850 <span class="k">for</span> <span class="i">$Label</span> <span class="s">(</span><span class="i">@CmpdDataFieldLabels</span> <span class="s">)</span> <span class="s">{</span> 851 <span class="k">if</span> <span class="s">(</span>!<span class="i">$DataFieldLabelsMap</span>{<span class="i">$Label</span>}<span class="s">)</span> <span class="s">{</span> 852 <span class="c"># It's a new label...</span> 853 <span class="k">push</span> <span class="i">@DataFieldLabels</span><span class="cm">,</span> <span class="i">$Label</span><span class="sc">;</span> 854 <span class="i">$DataFieldLabelsMap</span>{<span class="i">$Label</span>} = <span class="q">"PresentInSome"</span><span class="sc">;</span> 855 <span class="s">}</span> 856 <span class="s">}</span> 857 <span class="s">}</span> 858 <span class="k">else</span> <span class="s">{</span> 859 <span class="c"># Get the initial label set and set up a map...</span> 860 <span class="i">@DataFieldLabels</span> = <span class="i">GetCmpdDataHeaderLabels</span><span class="s">(</span>\<span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span> 861 <span class="k">for</span> <span class="i">$Label</span> <span class="s">(</span><span class="i">@DataFieldLabels</span><span class="s">)</span> <span class="s">{</span> 862 <span class="i">$DataFieldLabelsMap</span>{<span class="i">$Label</span>} = <span class="q">"PresentInAll"</span><span class="sc">;</span> 863 <span class="s">}</span> 864 <span class="s">}</span> 865 <span class="c"># Identify the common data field labels...</span> 866 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">mode</span>} =~ <span class="q">/^commondatafields$/i</span><span class="s">)</span> <span class="s">{</span> 867 <span class="i">@CommonDataFieldLabels</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 868 <span class="k">for</span> <span class="i">$Label</span> <span class="s">(</span><span class="i">@DataFieldLabels</span><span class="s">)</span> <span class="s">{</span> 869 <span class="k">if</span> <span class="s">(</span><span class="i">$DataFieldLabelsMap</span>{<span class="i">$Label</span>} <span class="k">eq</span> <span class="q">"PresentInAll"</span><span class="s">)</span> <span class="s">{</span> 870 <span class="k">push</span> <span class="i">@CommonDataFieldLabels</span><span class="cm">,</span> <span class="i">$Label</span><span class="sc">;</span> 871 <span class="s">}</span> 872 <span class="s">}</span> 873 <span class="s">}</span> 874 <span class="s">}</span> 875 <span class="s">}</span> 876 <span class="s">}</span> 877 878 <span class="i">$SDFilesInfo</span>{<span class="w">FileOkay</span>}[<span class="i">$Index</span>] = <span class="n">1</span><span class="sc">;</span> 879 880 <span class="i">$SDFilesInfo</span>{<span class="w">NewTextFileName</span>}[<span class="i">$Index</span>] = <span class="i">$NewTextFileName</span><span class="sc">;</span> 881 <span class="i">$SDFilesInfo</span>{<span class="w">NewSDFileName</span>}[<span class="i">$Index</span>] = <span class="i">$NewSDFileName</span><span class="sc">;</span> 882 883 <span class="i">$SDFilesInfo</span>{<span class="w">CmpdCount</span>}[<span class="i">$Index</span>] = <span class="i">$CmpdCount</span><span class="sc">;</span> 884 885 <span class="k">push</span> <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">AllDataFieldLabels</span>}[<span class="i">$Index</span>]}<span class="cm">,</span> <span class="i">@DataFieldLabels</span><span class="sc">;</span> 886 <span class="k">push</span> <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">CommonDataFieldLabels</span>}[<span class="i">$Index</span>]}<span class="cm">,</span> <span class="i">@CommonDataFieldLabels</span><span class="sc">;</span> 887 888 <span class="k">close</span> <span class="w">SDFILE</span><span class="sc">;</span> 889 <span class="s">}</span> 890 <span class="s">}</span> 891 892 <span class="c"># Process options...</span> <a name="ProcessOptions-"></a> 893 <span class="k">sub </span><span class="m">ProcessOptions</span> <span class="s">{</span> 894 <span class="i">%OptionsInfo</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 895 896 <span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} = <span class="i">$Options</span>{<span class="w">mode</span>}<span class="sc">;</span> 897 898 <span class="i">$OptionsInfo</span>{<span class="w">InDelim</span>} = <span class="q">"\,"</span><span class="sc">;</span> 899 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">indelim</span>} =~ <span class="q">/^semicolon$/i</span><span class="s">)</span> <span class="s">{</span> 900 <span class="i">$OptionsInfo</span>{<span class="w">InDelim</span>} = <span class="q">"\;"</span><span class="sc">;</span> 901 <span class="s">}</span> 902 <span class="k">elsif</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">indelim</span>} =~ <span class="q">/^tab$/i</span><span class="s">)</span> <span class="s">{</span> 903 <span class="i">$OptionsInfo</span>{<span class="w">InDelim</span>} = <span class="q">"\t"</span><span class="sc">;</span> 904 <span class="s">}</span> 905 906 <span class="i">$OptionsInfo</span>{<span class="w">OutDelim</span>} = <span class="q">"\,"</span><span class="sc">;</span> 907 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">outdelim</span>} =~ <span class="q">/^semicolon$/i</span><span class="s">)</span> <span class="s">{</span> 908 <span class="i">$OptionsInfo</span>{<span class="w">OutDelim</span>} = <span class="q">"\;"</span><span class="sc">;</span> 909 <span class="s">}</span> 910 <span class="k">elsif</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">outdelim</span>} =~ <span class="q">/^tab$/i</span><span class="s">)</span> <span class="s">{</span> 911 <span class="i">$OptionsInfo</span>{<span class="w">OutDelim</span>} = <span class="q">"\t"</span><span class="sc">;</span> 912 <span class="s">}</span> 913 914 <span class="i">$OptionsInfo</span>{<span class="w">OutQuote</span>} = <span class="s">(</span><span class="i">$Options</span>{<span class="w">quote</span>} =~ <span class="q">/^yes$/i</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span> 915 916 <span class="i">$OptionsInfo</span>{<span class="w">RegexIgnoreCase</span>} = <span class="s">(</span><span class="i">$Options</span>{<span class="w">regexignorecase</span>} =~ <span class="q">/^yes$/i</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span> 917 918 <span class="i">$OptionsInfo</span>{<span class="w">OutFileRoot</span>} = <span class="i">$Options</span>{<span class="w">root</span>} ? <span class="i">$Options</span>{<span class="w">root</span>} <span class="co">:</span> <span class="k">undef</span><span class="sc">;</span> 919 <span class="i">$OptionsInfo</span>{<span class="w">Overwrite</span>} = <span class="i">$Options</span>{<span class="w">overwrite</span>} ? <span class="i">$Options</span>{<span class="w">overwrite</span>} <span class="co">:</span> <span class="k">undef</span><span class="sc">;</span> 920 921 <span class="i">$OptionsInfo</span>{<span class="w">NumOfCmpds</span>} = <span class="i">$Options</span>{<span class="w">numofcmpds</span>}<span class="sc">;</span> 922 923 <span class="i">$OptionsInfo</span>{<span class="w">ValueComparisonMode</span>} = <span class="i">$Options</span>{<span class="w">valuecomparisonmode</span>}<span class="sc">;</span> 924 <span class="i">$OptionsInfo</span>{<span class="w">NumericalComparison</span>} = <span class="s">(</span><span class="i">$Options</span>{<span class="w">valuecomparisonmode</span>} =~ <span class="q">/^Numeric$/i</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span> 925 926 <span class="i">$OptionsInfo</span>{<span class="w">Violations</span>} = <span class="i">$Options</span>{<span class="w">violations</span>}<span class="sc">;</span> 927 <span class="i">$OptionsInfo</span>{<span class="w">Seed</span>} = <span class="i">$Options</span>{<span class="w">seed</span>}<span class="sc">;</span> 928 929 930 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">mode</span>} =~ <span class="q">/^(datafields|datafieldsbyregex|datafieldsbyvalue|datafieldbylist|datafielduniquebylist|datafieldnotbylist)$/i</span><span class="s">)</span> <span class="s">{</span> 931 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">datafields</span>} || <span class="i">$Options</span>{<span class="w">datafieldsfile</span>}<span class="s">)</span> <span class="s">{</span> 932 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">datafields</span>} && <span class="i">$Options</span>{<span class="w">datafieldsfile</span>}<span class="s">)</span> <span class="s">{</span> 933 <span class="k">die</span> <span class="q">"Error: For \"-m --mode\" option values of datafields, datafieldsbyvalue, datafieldsbyregex, datafieldbylist, datafielduniquebylist, or datafieldnotbylist specify only one of the \"-d --datafields\" or \"--datafieldsfile\" option.\n"</span><span class="sc">;</span> 934 <span class="s">}</span> 935 <span class="s">}</span> 936 <span class="k">else</span> <span class="s">{</span> 937 <span class="k">die</span> <span class="q">"Error: For \"-m --mode\" option values of datafields, datafieldsbyvalue, datafieldsbyregex, datafieldbylist, datafielduniquebylist, or datafieldnotbylist specify one of the \"-d --datafields\" or \"--datafieldsfile\" option.\n"</span><span class="sc">;</span> 938 <span class="s">}</span> 939 <span class="s">}</span> 940 <span class="i">$OptionsInfo</span>{<span class="w">DataFields</span>} = <span class="i">$Options</span>{<span class="w">datafields</span>} ? <span class="i">$Options</span>{<span class="w">datafields</span>} <span class="co">:</span> <span class="k">undef</span><span class="sc">;</span> 941 <span class="i">$OptionsInfo</span>{<span class="w">DataFieldsFile</span>} = <span class="i">$Options</span>{<span class="w">datafieldsfile</span>} ? <span class="i">$Options</span>{<span class="w">datafieldsfile</span>} <span class="co">:</span> <span class="k">undef</span><span class="sc">;</span> 942 943 <span class="i">$OptionsInfo</span>{<span class="w">RecordNum</span>} = <span class="n">0</span><span class="sc">;</span> <span class="i">$OptionsInfo</span>{<span class="w">StartRecordNum</span>} = <span class="n">0</span><span class="sc">;</span> <span class="i">$OptionsInfo</span>{<span class="w">EndRecordNum</span>} = <span class="n">0</span><span class="sc">;</span> 944 945 <span class="i">%</span>{<span class="i">$OptionsInfo</span>{<span class="w">RecordNums</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 946 <span class="i">$OptionsInfo</span>{<span class="w">RecordNumsMin</span>} = <span class="n">0</span><span class="sc">;</span> <span class="i">$OptionsInfo</span>{<span class="w">RecordNumsMax</span>} = <span class="n">0</span><span class="sc">;</span> <span class="i">$OptionsInfo</span>{<span class="w">RecordNumsCount</span>} = <span class="n">0</span><span class="sc">;</span> 947 948 <span class="i">$OptionsInfo</span>{<span class="w">Record</span>} = <span class="i">$Options</span>{<span class="w">record</span>} ? <span class="i">$Options</span>{<span class="w">record</span>} <span class="co">:</span> <span class="k">undef</span><span class="sc">;</span> 949 950 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">mode</span>} =~ <span class="q">/^(recordnum|recordnums|recordrange)$/i</span><span class="s">)</span> <span class="s">{</span> 951 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">record</span>}<span class="s">)</span> <span class="s">{</span> 952 <span class="k">my</span><span class="s">(</span><span class="i">$Record</span><span class="cm">,</span> <span class="i">@RecordSplit</span><span class="s">)</span><span class="sc">;</span> 953 954 <span class="i">$Record</span> = <span class="i">$Options</span>{<span class="w">record</span>}<span class="sc">;</span> 955 <span class="i">$Record</span> =~ <span class="q">s/ //g</span><span class="sc">;</span> 956 957 <span class="i">@RecordSplit</span> = <span class="k">split</span> <span class="q">","</span><span class="cm">,</span> <span class="i">$Record</span><span class="sc">;</span> 958 959 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">mode</span>} =~ <span class="q">/^recordnum$/i</span> <span class="s">)</span> <span class="s">{</span> 960 <span class="k">if</span> <span class="s">(</span><span class="i">@RecordSplit</span> == <span class="n">1</span><span class="s">)</span> <span class="s">{</span> 961 <span class="i">$OptionsInfo</span>{<span class="w">RecordNum</span>} = <span class="i">$RecordSplit</span>[<span class="n">0</span>]<span class="sc">;</span> 962 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">RecordNum</span>} <= <span class="n">0</span><span class="s">)</span> <span class="s">{</span> 963 <span class="k">die</span> <span class="q">"Error: The value specified, $OptionsInfo{RecordNum}, for option \"--records\" is not valid. Allowed values: > 0 \n"</span><span class="sc">;</span> 964 <span class="s">}</span> 965 <span class="s">}</span> 966 <span class="k">else</span> <span class="s">{</span> 967 <span class="k">die</span> <span class="q">"Error: Invalid number of values, "</span><span class="cm">,</span> <span class="k">scalar</span><span class="s">(</span><span class="i">@RecordSplit</span><span class="s">)</span><span class="cm">,</span> <span class="q">", specified using \"--record\" option: only 1 value is allowed.\n"</span><span class="sc">;</span> 968 <span class="s">}</span> 969 <span class="s">}</span> 970 <span class="k">elsif</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">mode</span>} =~ <span class="q">/^recordnums$/i</span> <span class="s">)</span> <span class="s">{</span> 971 <span class="k">my</span><span class="s">(</span><span class="i">$RecordNum</span><span class="cm">,</span> <span class="i">$RecordCount</span><span class="cm">,</span> <span class="i">@SortedRecordSplit</span><span class="s">)</span><span class="sc">;</span> 972 973 <span class="i">@SortedRecordSplit</span> = <span class="k">sort</span> <span class="s">{</span> <span class="i">$a</span> <=> <span class="i">$b</span> <span class="s">}</span> <span class="i">@RecordSplit</span><span class="sc">;</span> 974 975 <span class="i">$RecordCount</span> = <span class="n">0</span><span class="sc">;</span> 976 <span class="j">RECORDNUM:</span> <span class="k">for</span> <span class="i">$RecordNum</span> <span class="s">(</span><span class="i">@SortedRecordSplit</span><span class="s">)</span> <span class="s">{</span> 977 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$OptionsInfo</span>{<span class="w">RecordNums</span>}{<span class="i">$RecordNum</span>}<span class="s">)</span> <span class="s">{</span> 978 <span class="k">next</span> <span class="j">RECORDNUM</span><span class="sc">;</span> 979 <span class="s">}</span> 980 <span class="i">$RecordCount</span>++<span class="sc">;</span> 981 <span class="i">$OptionsInfo</span>{<span class="w">RecordNums</span>}{<span class="i">$RecordNum</span>} = <span class="i">$RecordNum</span><span class="sc">;</span> 982 <span class="s">}</span> 983 <span class="i">$OptionsInfo</span>{<span class="w">RecordNumsCount</span>} = <span class="i">$RecordCount</span><span class="sc">;</span> 984 <span class="i">$OptionsInfo</span>{<span class="w">RecordNumsMin</span>} = <span class="i">$SortedRecordSplit</span>[<span class="n">0</span>]<span class="sc">;</span> 985 <span class="i">$OptionsInfo</span>{<span class="w">RecordNumsMax</span>} = <span class="i">$SortedRecordSplit</span>[<span class="i">$#SortedRecordSplit</span>]<span class="sc">;</span> 986 <span class="s">}</span> 987 <span class="k">else</span> <span class="s">{</span> 988 <span class="k">if</span> <span class="s">(</span><span class="i">@RecordSplit</span> == <span class="n">2</span><span class="s">)</span> <span class="s">{</span> 989 <span class="i">$OptionsInfo</span>{<span class="w">StartRecordNum</span>} = <span class="i">$RecordSplit</span>[<span class="n">0</span>]<span class="sc">;</span> 990 <span class="i">$OptionsInfo</span>{<span class="w">EndRecordNum</span>} = <span class="i">$RecordSplit</span>[<span class="n">1</span>]<span class="sc">;</span> 991 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">StartRecordNum</span>} <= <span class="n">0</span> || <span class="i">$OptionsInfo</span>{<span class="w">EndRecordNum</span>} <= <span class="n">0</span><span class="s">)</span> <span class="s">{</span> 992 <span class="k">die</span> <span class="q">"Error: The value pair specified, $Options{record}, for option \"--records\" is not valid. Allowed values: > 0 \n"</span><span class="sc">;</span> 993 <span class="s">}</span> 994 <span class="s">}</span> 995 <span class="k">else</span> <span class="s">{</span> 996 <span class="k">die</span> <span class="q">"Error: Invalid number of values, "</span><span class="cm">,</span> <span class="k">scalar</span><span class="s">(</span><span class="i">@RecordSplit</span><span class="s">)</span><span class="cm">,</span> <span class="q">", specified using \"--record\" option: only 2 values is allowed.\n"</span><span class="sc">;</span> 997 <span class="s">}</span> 998 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">StartRecordNum</span>} > <span class="i">$OptionsInfo</span>{<span class="w">EndRecordNum</span>}<span class="s">)</span> <span class="s">{</span> 999 <span class="k">die</span> <span class="q">"Error: Start record number, $OptionsInfo{StartRecordNum}, must be smaller than end record number, $OptionsInfo{EndRecordNum}.\nSpecify different values using \"--record\" option.\n"</span><span class="sc">;</span> 1000 <span class="s">}</span> 1001 <span class="s">}</span> 1002 <span class="s">}</span> 1003 <span class="k">else</span> <span class="s">{</span> 1004 <span class="k">die</span> <span class="q">"Error: For \"-m --mode\" option values recordnum, recordnums or recordrange, specify \"--record\" option value.\n"</span><span class="sc">;</span> 1005 <span class="s">}</span> 1006 <span class="s">}</span> 1007 1008 <span class="i">@</span>{<span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldLabels</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 1009 1010 <span class="k">my</span><span class="s">(</span><span class="i">@Words</span><span class="cm">,</span> <span class="i">$Line</span><span class="cm">,</span> <span class="i">$Value</span><span class="s">)</span><span class="sc">;</span> 1011 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">mode</span>} =~ <span class="q">/^datafields$/i</span><span class="s">)</span> <span class="s">{</span> 1012 <span class="i">@</span>{<span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldLabels</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 1013 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">datafields</span>}<span class="s">)</span> <span class="s">{</span> 1014 <span class="i">@</span>{<span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldLabels</span>}} = <span class="k">split</span> <span class="i">$OptionsInfo</span>{<span class="w">InDelim</span>}<span class="cm">,</span> <span class="i">$Options</span>{<span class="w">datafields</span>}<span class="sc">;</span> 1015 <span class="s">}</span> 1016 <span class="k">elsif</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">datafieldsfile</span>}<span class="s">)</span> <span class="s">{</span> 1017 <span class="k">open</span> <span class="w">DATAFIELDSFILE</span><span class="cm">,</span> <span class="q">"$Options{datafieldsfile}"</span> <span class="k">or</span> <span class="k">die</span> <span class="q">"Error: Couldn't open $Options{datafieldsfile}: $! \n"</span><span class="sc">;</span> 1018 <span class="k">while</span> <span class="s">(</span><span class="i">$Line</span> = <span class="i">GetTextLine</span><span class="s">(</span>\<span class="i">*DATAFIELDSFILE</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 1019 <span class="i">@Words</span> = <span class="i">quotewords</span><span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">InDelim</span>}<span class="cm">,</span> <span class="n">0</span><span class="cm">,</span> <span class="i">$Line</span><span class="s">)</span><span class="sc">;</span> 1020 <span class="k">if</span> <span class="s">(</span><span class="i">@Words</span><span class="s">)</span> <span class="s">{</span> 1021 <span class="k">push</span> <span class="i">@</span>{<span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldLabels</span>}}<span class="cm">,</span> <span class="i">@Words</span><span class="sc">;</span> 1022 <span class="s">}</span> 1023 <span class="s">}</span> 1024 <span class="k">close</span> <span class="w">DATAFIELDSFILE</span><span class="sc">;</span> 1025 <span class="s">}</span> 1026 <span class="s">}</span> 1027 <span class="k">elsif</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">mode</span>} =~ <span class="q">/^datafieldsbyvalue$/i</span><span class="s">)</span> <span class="s">{</span> 1028 <span class="k">my</span><span class="s">(</span><span class="i">@DataFieldsByValueTriplets</span><span class="s">)</span><span class="sc">;</span> 1029 <span class="i">@DataFieldsByValueTriplets</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 1030 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">datafields</span>}<span class="s">)</span> <span class="s">{</span> 1031 <span class="i">@DataFieldsByValueTriplets</span> = <span class="k">split</span> <span class="i">$OptionsInfo</span>{<span class="w">InDelim</span>}<span class="cm">,</span> <span class="i">$Options</span>{<span class="w">datafields</span>}<span class="sc">;</span> 1032 <span class="s">}</span> 1033 <span class="k">elsif</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">datafieldsfile</span>}<span class="s">)</span> <span class="s">{</span> 1034 <span class="k">open</span> <span class="w">DATAFIELDSFILE</span><span class="cm">,</span> <span class="q">"$Options{datafieldsfile}"</span> <span class="k">or</span> <span class="k">die</span> <span class="q">"Error: Couldn't open $Options{datafieldsfile}: $! \n"</span><span class="sc">;</span> 1035 <span class="k">while</span> <span class="s">(</span><span class="i">$Line</span> = <span class="i">GetTextLine</span><span class="s">(</span>\<span class="i">*DATAFIELDSFILE</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 1036 <span class="i">@Words</span> = <span class="i">quotewords</span><span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">InDelim</span>}<span class="cm">,</span> <span class="n">0</span><span class="cm">,</span> <span class="i">$Line</span><span class="s">)</span><span class="sc">;</span> 1037 <span class="k">if</span> <span class="s">(</span><span class="i">@Words</span><span class="s">)</span> <span class="s">{</span> 1038 <span class="k">push</span> <span class="i">@DataFieldsByValueTriplets</span><span class="cm">,</span> <span class="i">@Words</span><span class="sc">;</span> 1039 <span class="s">}</span> 1040 <span class="s">}</span> 1041 <span class="k">close</span> <span class="w">DATAFIELDSFILE</span><span class="sc">;</span> 1042 <span class="s">}</span> 1043 <span class="k">if</span> <span class="s">(</span><span class="s">(</span><span class="i">@DataFieldsByValueTriplets</span> % <span class="n">3</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 1044 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">datafields</span>}<span class="s">)</span> <span class="s">{</span> 1045 <span class="k">die</span> <span class="q">"Error: Triplets not found in values specified by \"-d --datafields\" option\n"</span><span class="sc">;</span> 1046 <span class="s">}</span> 1047 <span class="k">elsif</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">datafieldsfile</span>}<span class="s">)</span> <span class="s">{</span> 1048 <span class="k">die</span> <span class="q">"Error: Triplets not found in values specified by \"--datafieldsfile\" option\n"</span><span class="sc">;</span> 1049 <span class="s">}</span> 1050 <span class="s">}</span> 1051 <span class="k">my</span><span class="s">(</span><span class="i">$Index</span><span class="cm">,</span> <span class="i">$Label</span><span class="cm">,</span> <span class="i">$Value</span><span class="cm">,</span> <span class="i">$Criterion</span><span class="s">)</span><span class="sc">;</span> 1052 1053 <span class="i">@</span>{<span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldLabels</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 1054 <span class="i">%</span>{<span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldValuesMap</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 1055 <span class="i">%</span>{<span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldCriteriaMap</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 1056 1057 <span class="k">for</span> <span class="s">(</span><span class="i">$Index</span> = <span class="n">0</span><span class="sc">;</span> <span class="i">$Index</span> < <span class="i">@DataFieldsByValueTriplets</span><span class="sc">;</span> <span class="i">$Index</span> = <span class="i">$Index</span> + <span class="n">3</span><span class="s">)</span> <span class="s">{</span> 1058 <span class="i">$Label</span> = <span class="i">$DataFieldsByValueTriplets</span>[<span class="i">$Index</span>]<span class="sc">;</span> 1059 <span class="i">$Value</span> = <span class="i">$DataFieldsByValueTriplets</span>[<span class="i">$Index</span> + <span class="n">1</span>]<span class="sc">;</span> 1060 <span class="i">$Criterion</span> = <span class="i">$DataFieldsByValueTriplets</span>[<span class="i">$Index</span> + <span class="n">2</span>]<span class="sc">;</span> 1061 1062 <span class="k">if</span> <span class="s">(</span><span class="i">$Criterion</span> =~ <span class="q">/^(eq|le|ge)$/i</span><span class="s">)</span> <span class="s">{</span> 1063 <span class="k">push</span> <span class="i">@</span>{<span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldLabels</span>}}<span class="cm">,</span> <span class="i">$Label</span><span class="sc">;</span> 1064 <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldValuesMap</span>}{<span class="i">$Label</span>} = <span class="i">$Value</span><span class="sc">;</span> 1065 <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldCriteriaMap</span>}{<span class="i">$Label</span>} = <span class="i">$Criterion</span><span class="sc">;</span> 1066 <span class="s">}</span> 1067 <span class="k">else</span> <span class="s">{</span> 1068 <span class="k">warn</span> <span class="q">"Warning: Ignoring triplet value, $Label $Value $Criterion , specified using \"-d --datafields\" or \"--datafieldsfile\" option: Invalid criterion value: $Criterion\n"</span><span class="sc">;</span> 1069 <span class="s">}</span> 1070 <span class="s">}</span> 1071 <span class="s">}</span> 1072 <span class="k">elsif</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">mode</span>} =~ <span class="q">/^datafieldsbyregex$/i</span><span class="s">)</span> <span class="s">{</span> 1073 <span class="k">my</span><span class="s">(</span><span class="i">@DataFieldsByRegexTriplets</span><span class="s">)</span><span class="sc">;</span> 1074 1075 <span class="i">@DataFieldsByRegexTriplets</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 1076 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">datafields</span>}<span class="s">)</span> <span class="s">{</span> 1077 <span class="i">@DataFieldsByRegexTriplets</span> = <span class="i">quotewords</span><span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">InDelim</span>}<span class="cm">,</span> <span class="n">0</span><span class="cm">,</span> <span class="i">$Options</span>{<span class="w">datafields</span>}<span class="s">)</span><span class="sc">;</span> 1078 <span class="s">}</span> 1079 <span class="k">elsif</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">datafieldsfile</span>}<span class="s">)</span> <span class="s">{</span> 1080 <span class="k">open</span> <span class="w">DATAFIELDSFILE</span><span class="cm">,</span> <span class="q">"$Options{datafieldsfile}"</span> <span class="k">or</span> <span class="k">die</span> <span class="q">"Error: Couldn't open $Options{datafieldsfile}: $! \n"</span><span class="sc">;</span> 1081 <span class="k">while</span> <span class="s">(</span><span class="i">$Line</span> = <span class="i">GetTextLine</span><span class="s">(</span>\<span class="i">*DATAFIELDSFILE</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 1082 <span class="i">@Words</span> = <span class="i">quotewords</span><span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">InDelim</span>}<span class="cm">,</span> <span class="n">0</span><span class="cm">,</span> <span class="i">$Line</span><span class="s">)</span><span class="sc">;</span> 1083 <span class="k">if</span> <span class="s">(</span><span class="i">@Words</span><span class="s">)</span> <span class="s">{</span> 1084 <span class="k">push</span> <span class="i">@DataFieldsByRegexTriplets</span><span class="cm">,</span> <span class="i">@Words</span><span class="sc">;</span> 1085 <span class="s">}</span> 1086 <span class="s">}</span> 1087 <span class="k">close</span> <span class="w">DATAFIELDSFILE</span><span class="sc">;</span> 1088 <span class="s">}</span> 1089 <span class="k">if</span> <span class="s">(</span><span class="s">(</span><span class="i">@DataFieldsByRegexTriplets</span> % <span class="n">3</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 1090 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">datafields</span>}<span class="s">)</span> <span class="s">{</span> 1091 <span class="k">die</span> <span class="q">"Error: Triplet not found in values specified by \"-d --datafields\" option\n"</span><span class="sc">;</span> 1092 <span class="s">}</span> 1093 <span class="k">elsif</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">datafieldsfile</span>}<span class="s">)</span> <span class="s">{</span> 1094 <span class="k">die</span> <span class="q">"Error: Triplet not found in values specified by \"--datafieldsfile\" option\n"</span><span class="sc">;</span> 1095 <span class="s">}</span> 1096 <span class="s">}</span> 1097 1098 <span class="k">my</span><span class="s">(</span><span class="i">$Index</span><span class="cm">,</span> <span class="i">$Label</span><span class="cm">,</span> <span class="i">$Value</span><span class="cm">,</span> <span class="i">$Criterion</span><span class="s">)</span><span class="sc">;</span> 1099 1100 <span class="i">@</span>{<span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldLabels</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 1101 <span class="i">%</span>{<span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldRegexMap</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 1102 <span class="i">%</span>{<span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldRegexCriteriaMap</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 1103 1104 <span class="k">for</span> <span class="s">(</span><span class="i">$Index</span> = <span class="n">0</span><span class="sc">;</span> <span class="i">$Index</span> < <span class="i">@DataFieldsByRegexTriplets</span><span class="sc">;</span> <span class="i">$Index</span> = <span class="i">$Index</span> + <span class="n">3</span><span class="s">)</span> <span class="s">{</span> 1105 <span class="i">$Label</span> = <span class="i">$DataFieldsByRegexTriplets</span>[<span class="i">$Index</span>]<span class="sc">;</span> 1106 <span class="i">$Value</span> = <span class="i">$DataFieldsByRegexTriplets</span>[<span class="i">$Index</span> + <span class="n">1</span>]<span class="sc">;</span> 1107 <span class="i">$Criterion</span> = <span class="i">$DataFieldsByRegexTriplets</span>[<span class="i">$Index</span> + <span class="n">2</span>]<span class="sc">;</span> 1108 1109 <span class="k">if</span> <span class="s">(</span><span class="i">$Criterion</span> =~ <span class="q">/^(eq|ne)$/i</span><span class="s">)</span> <span class="s">{</span> 1110 <span class="k">push</span> <span class="i">@</span>{<span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldLabels</span>}}<span class="cm">,</span> <span class="i">$Label</span><span class="sc">;</span> 1111 <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldRegexMap</span>}{<span class="i">$Label</span>} = <span class="i">$Value</span><span class="sc">;</span> 1112 <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldRegexCriteriaMap</span>}{<span class="i">$Label</span>} = <span class="i">$Criterion</span><span class="sc">;</span> 1113 <span class="s">}</span> 1114 <span class="k">else</span> <span class="s">{</span> 1115 <span class="k">warn</span> <span class="q">"Warning: Ignoring triplet value, $Label $Value $Criterion , specified using \"-d --datafields\" or \"--datafieldsfile\" option: Invalid criterion value: $Criterion; Supported values: eq or ne\n"</span><span class="sc">;</span> 1116 <span class="s">}</span> 1117 <span class="s">}</span> 1118 <span class="s">}</span> 1119 <span class="k">elsif</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">mode</span>} =~ <span class="q">/^(datafieldbylist|datafielduniquebylist|datafieldnotbylist)$/i</span><span class="s">)</span> <span class="s">{</span> 1120 <span class="k">my</span><span class="s">(</span><span class="i">$Index</span><span class="cm">,</span> <span class="i">@DataFieldAndValuesList</span><span class="s">)</span><span class="sc">;</span> 1121 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">datafields</span>}<span class="s">)</span> <span class="s">{</span> 1122 <span class="i">@DataFieldAndValuesList</span> = <span class="k">split</span> <span class="i">$OptionsInfo</span>{<span class="w">InDelim</span>}<span class="cm">,</span> <span class="i">$Options</span>{<span class="w">datafields</span>}<span class="sc">;</span> 1123 <span class="s">}</span> 1124 <span class="k">elsif</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">datafieldsfile</span>}<span class="s">)</span> <span class="s">{</span> 1125 <span class="k">open</span> <span class="w">DATAFIELDSFILE</span><span class="cm">,</span> <span class="q">"$Options{datafieldsfile}"</span> <span class="k">or</span> <span class="k">die</span> <span class="q">"Error: Couldn't open $Options{datafieldsfile}: $! \n"</span><span class="sc">;</span> 1126 <span class="k">while</span> <span class="s">(</span><span class="i">$Line</span> = <span class="i">GetTextLine</span><span class="s">(</span>\<span class="i">*DATAFIELDSFILE</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 1127 <span class="i">@Words</span> = <span class="i">quotewords</span><span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">InDelim</span>}<span class="cm">,</span> <span class="n">0</span><span class="cm">,</span> <span class="i">$Line</span><span class="s">)</span><span class="sc">;</span> 1128 <span class="k">if</span> <span class="s">(</span><span class="i">@Words</span><span class="s">)</span> <span class="s">{</span> 1129 <span class="k">push</span> <span class="i">@DataFieldAndValuesList</span><span class="cm">,</span> <span class="i">@Words</span><span class="sc">;</span> 1130 <span class="s">}</span> 1131 <span class="s">}</span> 1132 <span class="k">close</span> <span class="w">DATAFIELDSFILE</span><span class="sc">;</span> 1133 <span class="s">}</span> 1134 <span class="k">if</span> <span class="s">(</span><span class="i">@DataFieldAndValuesList</span> < <span class="n">2</span><span class="s">)</span> <span class="s">{</span> 1135 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">datafields</span>}<span class="s">)</span> <span class="s">{</span> 1136 <span class="k">die</span> <span class="q">"Error: Invalid number of values specified by \"-d --datafields\" option\n"</span><span class="sc">;</span> 1137 <span class="s">}</span> 1138 <span class="k">elsif</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">datafieldsfile</span>}<span class="s">)</span> <span class="s">{</span> 1139 <span class="k">die</span> <span class="q">"Error: Invalid number values specified by \"--datafieldsfile\" option\n"</span><span class="sc">;</span> 1140 <span class="s">}</span> 1141 <span class="s">}</span> 1142 1143 <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldLabel</span>} = <span class="i">$DataFieldAndValuesList</span>[<span class="n">0</span>]<span class="sc">;</span> 1144 <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldValuesCount</span>} = <span class="i">@DataFieldAndValuesList</span> - <span class="n">1</span><span class="sc">;</span> 1145 <span class="i">%</span>{<span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldValues</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 1146 1147 <span class="k">for</span> <span class="s">(</span><span class="i">$Index</span> = <span class="n">1</span><span class="sc">;</span> <span class="i">$Index</span> < <span class="i">@DataFieldAndValuesList</span><span class="sc">;</span> <span class="i">$Index</span>++<span class="s">)</span> <span class="s">{</span> 1148 <span class="i">$Value</span> = <span class="i">$DataFieldAndValuesList</span>[<span class="i">$Index</span>]<span class="sc">;</span> 1149 <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldValues</span>}{<span class="i">$Value</span>} = <span class="q">"NotFound"</span><span class="sc">;</span> 1150 <span class="s">}</span> 1151 <span class="s">}</span> 1152 1153 <span class="i">$OptionsInfo</span>{<span class="w">SDFileExt</span>} = <span class="q">"sdf"</span><span class="sc">;</span> 1154 <span class="i">$OptionsInfo</span>{<span class="w">TextFileExt</span>} = <span class="q">"csv"</span><span class="sc">;</span> 1155 1156 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">outdelim</span>} =~ <span class="q">/^tab$/i</span><span class="s">)</span> <span class="s">{</span> 1157 <span class="i">$OptionsInfo</span>{<span class="w">TextFileExt</span>} = <span class="q">"tsv"</span><span class="sc">;</span> 1158 <span class="s">}</span> 1159 1160 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">mode</span>} =~ <span class="q">/^(alldatafields|molnames)$/i</span><span class="s">)</span> <span class="s">{</span> 1161 <span class="i">$OptionsInfo</span>{<span class="w">OutputSDFile</span>} = <span class="n">0</span><span class="sc">;</span> 1162 <span class="i">$OptionsInfo</span>{<span class="w">OutputTextFile</span>} = <span class="n">1</span><span class="sc">;</span> 1163 <span class="s">}</span> 1164 <span class="k">else</span> <span class="s">{</span> 1165 <span class="i">$OptionsInfo</span>{<span class="w">OutputSDFile</span>} = <span class="s">(</span><span class="i">$Options</span>{<span class="w">output</span>} =~ <span class="q">/^(SD|both)$/i</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span> 1166 <span class="i">$OptionsInfo</span>{<span class="w">OutputTextFile</span>} = <span class="s">(</span><span class="i">$Options</span>{<span class="w">output</span>} =~ <span class="q">/^(text|both)$/i</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span> 1167 <span class="s">}</span> 1168 1169 <span class="i">$OptionsInfo</span>{<span class="w">StrDataString</span>} = <span class="i">$Options</span>{<span class="w">strdatastring</span>}<span class="sc">;</span> 1170 <span class="i">$OptionsInfo</span>{<span class="w">OutputStrDataString</span>} = <span class="s">(</span><span class="i">$Options</span>{<span class="w">strdatastring</span>} =~ <span class="q">/^Yes$/i</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span> 1171 1172 <span class="i">$OptionsInfo</span>{<span class="w">StrDataStringDelimiter</span>} = <span class="i">$Options</span>{<span class="w">strdatastringdelimiter</span>}<span class="sc">;</span> 1173 1174 <span class="k">if</span> <span class="s">(</span><span class="i">IsEmpty</span><span class="s">(</span><span class="i">$Options</span>{<span class="w">strdatastringdelimiter</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span> 1175 <span class="k">die</span> <span class="q">"Error: No value specified for \"--StrDataStringDelimiter\" option.\n"</span><span class="sc">;</span> 1176 <span class="s">}</span> 1177 <span class="i">$OptionsInfo</span>{<span class="w">StrDataStringMode</span>} = <span class="i">$Options</span>{<span class="w">strdatastringmode</span>}<span class="sc">;</span> 1178 <span class="i">$OptionsInfo</span>{<span class="w">StrDataStringWithFields</span>} = <span class="i">$Options</span>{<span class="w">strdatastringmode</span>} =~ <span class="q">/^StrAndDataFields$/i</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span> 1179 1180 <span class="j">MODE:</span> <span class="s">{</span> 1181 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">mode</span>} =~ <span class="q">/^alldatafields$/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$OptionsInfo</span>{<span class="w">FileNameMode</span>} = <span class="q">"AllDataDields"</span><span class="sc">;</span> <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> <span class="s">}</span> 1182 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">mode</span>} =~ <span class="q">/^commondatafields$/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$OptionsInfo</span>{<span class="w">FileNameMode</span>} = <span class="q">"CommonDataDields"</span><span class="sc">;</span> <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> <span class="s">}</span> 1183 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">mode</span>} =~ <span class="q">/^datafields$/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$OptionsInfo</span>{<span class="w">FileNameMode</span>} = <span class="q">"SpecifiedDataFields"</span><span class="sc">;</span> <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> <span class="s">}</span> 1184 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">mode</span>} =~ <span class="q">/^datafieldsbyvalue$/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$OptionsInfo</span>{<span class="w">FileNameMode</span>} = <span class="q">"SpecifiedDataFieldsByValue"</span><span class="sc">;</span> <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> <span class="s">}</span> 1185 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">mode</span>} =~ <span class="q">/^datafieldsbyregex$/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$OptionsInfo</span>{<span class="w">FileNameMode</span>} = <span class="q">"SpecifiedDataFieldsByRegex"</span><span class="sc">;</span> <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> <span class="s">}</span> 1186 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">mode</span>} =~ <span class="q">/^datafieldbylist$/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$OptionsInfo</span>{<span class="w">FileNameMode</span>} = <span class="q">"SpecifiedDataField"</span><span class="sc">;</span> <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> <span class="s">}</span> 1187 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">mode</span>} =~ <span class="q">/^datafielduniquebylist$/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$OptionsInfo</span>{<span class="w">FileNameMode</span>} = <span class="q">"SpecifiedUniqueDataField"</span><span class="sc">;</span> <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> <span class="s">}</span> 1188 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">mode</span>} =~ <span class="q">/^datafieldnotbylist$/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$OptionsInfo</span>{<span class="w">FileNameMode</span>} = <span class="q">"SpecifiedDataFieldNotByList"</span><span class="sc">;</span> <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> <span class="s">}</span> 1189 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">mode</span>} =~ <span class="q">/^molnames$/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$OptionsInfo</span>{<span class="w">FileNameMode</span>} = <span class="q">"MolName"</span><span class="sc">;</span> <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> <span class="s">}</span> 1190 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">mode</span>} =~ <span class="q">/^randomcmpds$/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$OptionsInfo</span>{<span class="w">FileNameMode</span>} = <span class="q">"RandomCmpds"</span><span class="sc">;</span> <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> <span class="s">}</span> 1191 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">mode</span>} =~ <span class="q">/^recordnum$/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$OptionsInfo</span>{<span class="w">FileNameMode</span>} = <span class="q">"RecordNum$OptionsInfo{RecordNum}"</span><span class="sc">;</span> <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> <span class="s">}</span> 1192 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">mode</span>} =~ <span class="q">/^recordnums$/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$OptionsInfo</span>{<span class="w">FileNameMode</span>} = <span class="q">"RecordNums"</span><span class="sc">;</span> <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> <span class="s">}</span> 1193 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">mode</span>} =~ <span class="q">/^recordrange$/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$OptionsInfo</span>{<span class="w">FileNameMode</span>} = <span class="q">"RecordNum$OptionsInfo{StartRecordNum}"</span> . <span class="q">"To"</span> . <span class="q">"$OptionsInfo{EndRecordNum}"</span><span class="sc">;</span> <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> <span class="s">}</span> 1194 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">mode</span>} =~ <span class="q">/^2dcmpdrecords$/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$OptionsInfo</span>{<span class="w">FileNameMode</span>} = <span class="q">"2DCmpdRecords"</span><span class="sc">;</span> <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> <span class="s">}</span> 1195 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">mode</span>} =~ <span class="q">/^3dcmpdrecords$/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$OptionsInfo</span>{<span class="w">FileNameMode</span>} = <span class="q">"3DCmpdRecords"</span><span class="sc">;</span> <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> <span class="s">}</span> 1196 <span class="k">die</span> <span class="q">"Error: The value specified, $Options{mode}, for option \"-m --mode\" is not valid. Allowed values: alldatafields, commondatafields, datafields, datafieldsbyvalue, datafieldbylist, datafielduniquebylist, , datafieldnotbylist, molnames, randomcmpds, recordnum, recordnums, recordrange, 2dcmpdrecords, 3dcmpdrecords\n"</span><span class="sc">;</span> 1197 <span class="s">}</span> 1198 1199 <span class="s">}</span> 1200 1201 <span class="c"># Setup script usage and retrieve command line arguments specified using various options...</span> <a name="SetupScriptUsage-"></a>1202 <span class="k">sub </span><span class="m">SetupScriptUsage</span> <span class="s">{</span> 1203 1204 <span class="c"># Retrieve all the options...</span> 1205 <span class="i">%Options</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 1206 <span class="i">$Options</span>{<span class="w">numofcmpds</span>} = <span class="n">1</span><span class="sc">;</span> 1207 <span class="i">$Options</span>{<span class="w">mode</span>} = <span class="q">"alldatafields"</span><span class="sc">;</span> 1208 <span class="i">$Options</span>{<span class="w">indelim</span>} = <span class="q">"comma"</span><span class="sc">;</span> 1209 <span class="i">$Options</span>{<span class="w">outdelim</span>} = <span class="q">"comma"</span><span class="sc">;</span> 1210 <span class="i">$Options</span>{<span class="w">output</span>} = <span class="q">"SD"</span><span class="sc">;</span> 1211 <span class="i">$Options</span>{<span class="w">quote</span>} = <span class="q">"yes"</span><span class="sc">;</span> 1212 <span class="i">$Options</span>{<span class="w">regexignorecase</span>} = <span class="q">"yes"</span><span class="sc">;</span> 1213 <span class="i">$Options</span>{<span class="w">valuecomparisonmode</span>} = <span class="q">"numeric"</span><span class="sc">;</span> 1214 <span class="i">$Options</span>{<span class="w">violations</span>} = <span class="n">0</span><span class="sc">;</span> 1215 <span class="i">$Options</span>{<span class="w">seed</span>} = <span class="n">123456789</span><span class="sc">;</span> 1216 1217 <span class="i">$Options</span>{<span class="w">strdatastring</span>} = <span class="q">"no"</span><span class="sc">;</span> 1218 <span class="i">$Options</span>{<span class="w">strdatastringdelimiter</span>} = <span class="q">"|"</span><span class="sc">;</span> 1219 <span class="i">$Options</span>{<span class="w">strdatastringmode</span>} = <span class="q">"StrOnly"</span><span class="sc">;</span> 1220 1221 <span class="k">if</span> <span class="s">(</span>!<span class="i">GetOptions</span><span class="s">(</span>\<span class="i">%Options</span><span class="cm">,</span> <span class="q">"help|h"</span><span class="cm">,</span> <span class="q">"datafields|d=s"</span><span class="cm">,</span> <span class="q">"datafieldsfile=s"</span><span class="cm">,</span> <span class="q">"indelim=s"</span><span class="cm">,</span> <span class="q">"mode|m=s"</span><span class="cm">,</span> <span class="q">"numofcmpds|n=i"</span><span class="cm">,</span> <span class="q">"outdelim=s"</span><span class="cm">,</span> <span class="q">"output=s"</span><span class="cm">,</span> <span class="q">"overwrite|o"</span><span class="cm">,</span> <span class="q">"quote|q=s"</span><span class="cm">,</span> <span class="q">"regexignorecase=s"</span><span class="cm">,</span> <span class="q">"record=s"</span><span class="cm">,</span> <span class="q">"root|r=s"</span><span class="cm">,</span> <span class="q">"seed|s=i"</span><span class="cm">,</span> <span class="q">"strdatastring=s"</span><span class="cm">,</span> <span class="q">"strdatastringdelimiter=s"</span><span class="cm">,</span> <span class="q">"strdatastringmode=s"</span><span class="cm">,</span> <span class="q">"valuecomparisonmode=s"</span><span class="cm">,</span> <span class="q">"violations|v=i"</span><span class="cm">,</span> <span class="q">"workingdir|w=s"</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 1222 <span class="k">die</span> <span class="q">"\nTo get a list of valid options and their values, use \"$ScriptName -h\" or\n\"perl -S $ScriptName -h\" command and try again...\n"</span><span class="sc">;</span> 1223 <span class="s">}</span> 1224 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">workingdir</span>}<span class="s">)</span> <span class="s">{</span> 1225 <span class="k">if</span> <span class="s">(</span>! <span class="k">-d</span> <span class="i">$Options</span>{<span class="w">workingdir</span>}<span class="s">)</span> <span class="s">{</span> 1226 <span class="k">die</span> <span class="q">"Error: The value specified, $Options{workingdir}, for option \"-w --workingdir\" is not a directory name.\n"</span><span class="sc">;</span> 1227 <span class="s">}</span> 1228 <span class="k">chdir</span> <span class="i">$Options</span>{<span class="w">workingdir</span>} <span class="k">or</span> <span class="k">die</span> <span class="q">"Error: Couldn't chdir $Options{workingdir}: $! \n"</span><span class="sc">;</span> 1229 <span class="s">}</span> 1230 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">numofcmpds</span>} < <span class="n">1</span><span class="s">)</span> <span class="s">{</span> 1231 <span class="k">die</span> <span class="q">"Error: The value specified, $Options{numofcmpds}, for option \"-n --numofcmpds\" is not valid. Allowed values: >= 1 \n"</span><span class="sc">;</span> 1232 <span class="s">}</span> 1233 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">valuecomparisonmode</span>} !~ <span class="q">/^(Numeric|Alphanumeric)$/i</span><span class="s">)</span> <span class="s">{</span> 1234 <span class="k">die</span> <span class="q">"Error: The value specified, $Options{valuecomparisonmode}, for option \"--ValueComparisonMode\" is not valid. Allowed values: Numeric or Alphanumeric\n"</span><span class="sc">;</span> 1235 <span class="s">}</span> 1236 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">violations</span>} < <span class="n">0</span><span class="s">)</span> <span class="s">{</span> 1237 <span class="k">die</span> <span class="q">"Error: The value specified, $Options{violations}, for option \"-v --violations\" is not valid. Allowed values: >= 0 \n"</span><span class="sc">;</span> 1238 <span class="s">}</span> 1239 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">mode</span>} !~ <span class="q">/^(alldatafields|commondatafields|datafields|datafieldsbyvalue|datafieldsbyregex|datafieldbylist|datafielduniquebylist|datafieldnotbylist|molnames|randomcmpds|recordnum|recordnums|recordrange|2dcmpdrecords|3dcmpdrecords)$/i</span><span class="s">)</span> <span class="s">{</span> 1240 <span class="k">die</span> <span class="q">"Error: The value specified, $Options{mode}, for option \"-m --mode\" is not valid. Allowed values: alldatafields, commondatafields, datafields, datafieldsbyvalue, datafieldbylist, datafielduniquebylist, datafieldnotbylist, molnames, randomcmpds, recordnum, recordnums, recordrange, 2dcmpdrecords, 3dcmpdrecords\n"</span><span class="sc">;</span> 1241 <span class="s">}</span> 1242 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">output</span>} !~ <span class="q">/^(SD|text|both)$/i</span><span class="s">)</span> <span class="s">{</span> 1243 <span class="k">die</span> <span class="q">"Error: The value specified, $Options{output}, for option \"--output\" is not valid. Allowed values: SD, text, or both\n"</span><span class="sc">;</span> 1244 <span class="s">}</span> 1245 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">indelim</span>} !~ <span class="q">/^(comma|semicolon|tab)$/i</span><span class="s">)</span> <span class="s">{</span> 1246 <span class="k">die</span> <span class="q">"Error: The value specified, $Options{indelim}, for option \"--indelim\" is not valid. Allowed values: comma, tab, or semicolon\n"</span><span class="sc">;</span> 1247 <span class="s">}</span> 1248 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">outdelim</span>} !~ <span class="q">/^(comma|semicolon|tab)$/i</span><span class="s">)</span> <span class="s">{</span> 1249 <span class="k">die</span> <span class="q">"Error: The value specified, $Options{outdelim}, for option \"--outdelim\" is not valid. Allowed values: comma, tab, or semicolon\n"</span><span class="sc">;</span> 1250 <span class="s">}</span> 1251 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">quote</span>} !~ <span class="q">/^(yes|no)$/i</span><span class="s">)</span> <span class="s">{</span> 1252 <span class="k">die</span> <span class="q">"Error: The value specified, $Options{quote}, for option \"-q --quote\" is not valid. Allowed values: yes or no\n"</span><span class="sc">;</span> 1253 <span class="s">}</span> 1254 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">regexignorecase</span>} !~ <span class="q">/^(yes|no)$/i</span><span class="s">)</span> <span class="s">{</span> 1255 <span class="k">die</span> <span class="q">"Error: The value specified, $Options{regexignorecase}, for option \"--regexignorecase\" is not valid. Allowed values: yes or no\n"</span><span class="sc">;</span> 1256 <span class="s">}</span> 1257 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">strdatastring</span>} !~ <span class="q">/^(yes|no)$/i</span><span class="s">)</span> <span class="s">{</span> 1258 <span class="k">die</span> <span class="q">"Error: The value specified, $Options{strdatastring}, for option \"--StrDataString\" is not valid. Allowed values: yes or no\n"</span><span class="sc">;</span> 1259 <span class="s">}</span> 1260 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">strdatastringmode</span>} !~ <span class="q">/^(StrOnly|StrAndDataFields)$/i</span><span class="s">)</span> <span class="s">{</span> 1261 <span class="k">die</span> <span class="q">"Error: The value specified, $Options{strdatastringmode}, for option \"--StrDataStringMode\" is not valid. Allowed values: StrOnly or StrAndDataFields\n"</span><span class="sc">;</span> 1262 <span class="s">}</span> 1263 <span class="s">}</span> 1264 <a name="EOF-"></a></pre> <p> </p> <br /> <center> <img src="../../../images/h2o2.png"> </center> </body> </html>