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+<head>
+<title>MayaChemTools:Code:ExtractFromSDFiles.pl</title>
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+<link rel="stylesheet" type="text/css" href="../../../css/MayaChemToolsCode.css">
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+<br/>
+<center>
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+<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 $</span>
+6 <span class="c">#</span>
+7 <span class="c"># Author: Manish Sud &lt;msud@san.rr.com&gt;</span>
+8 <span class="c">#</span>
+9 <span class="c"># Copyright (C) 2015 Manish Sud. All rights reserved.</span>
+10 <span class="c">#</span>
+11 <span class="c"># This file is part of MayaChemTools.</span>
+12 <span class="c">#</span>
+13 <span class="c"># MayaChemTools is free software; you can redistribute it and/or modify it under</span>
+14 <span class="c"># the terms of the GNU Lesser General Public License as published by the Free</span>
+15 <span class="c"># Software Foundation; either version 3 of the License, or (at your option) any</span>
+16 <span class="c"># later version.</span>
+17 <span class="c">#</span>
+18 <span class="c"># MayaChemTools is distributed in the hope that it will be useful, but without</span>
+19 <span class="c"># any warranty; without even the implied warranty of merchantability of fitness</span>
+20 <span class="c"># for a particular purpose.  See the GNU Lesser General Public License for more</span>
+21 <span class="c"># details.</span>
+22 <span class="c">#</span>
+23 <span class="c"># You should have received a copy of the GNU Lesser General Public License</span>
+24 <span class="c"># along with MayaChemTools; if not, see &lt;http://www.gnu.org/licenses/&gt; or</span>
+25 <span class="c"># write to the Free Software Foundation Inc., 59 Temple Place, Suite 330,</span>
+26 <span class="c"># Boston, MA, 02111-1307, USA.</span>
+27 <span class="c">#</span>
+28
+29 <span class="k">use</span> <span class="w">strict</span><span class="sc">;</span>
+30 <span class="k">use</span> <span class="w">FindBin</span><span class="sc">;</span> <span class="k">use</span> <span class="w">lib</span> <span class="q">&quot;$FindBin::Bin/../lib&quot;</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">$0</span><span class="s">)</span><span class="sc">;</span>
+46 <span class="k">print</span> <span class="q">&quot;\n$ScriptName:Starting...\n\n&quot;</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> &lt; <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">&quot;$FindBin::Bin/$ScriptName&quot;</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">&quot;sdf sd&quot;</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">&quot;Processing options...\n&quot;</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">&quot;Checking input SD file(s)...\n&quot;</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">$FileIndex</span><span class="s">)</span><span class="sc">;</span>
+70 <span class="k">if</span> <span class="s">(</span><span class="i">@SDFilesList</span> &gt; <span class="n">1</span><span class="s">)</span> <span class="s">{</span>
+71   <span class="k">print</span> <span class="q">&quot;\nProcessing SD files...\n&quot;</span><span class="sc">;</span>
+72 <span class="s">}</span>
+73 <span class="k">for</span> <span class="i">$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">&quot;\nProcessing file $SDFilesList[$FileIndex]...\n&quot;</span><span class="sc">;</span>
+76     <span class="i">ExtractFromSDFile</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span>
+77   <span class="s">}</span>
+78 <span class="s">}</span>
+79 <span class="k">print</span> <span class="q">&quot;\n$ScriptName:Done...\n\n&quot;</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">&quot;Total time: &quot;</span><span class="cm">,</span> <span class="i">timestr</span><span class="s">(</span><span class="i">$TotalTime</span><span class="s">)</span><span class="cm">,</span> <span class="q">&quot;\n&quot;</span><span class="sc">;</span>
+84
+85 <span class="c">###############################################################################</span>
+86
+87 <span class="c"># Extract data from a SD file...</span>
+<a name="ExtractFromSDFile-"></a>  88 <span class="k">sub </span><span class="m">ExtractFromSDFile</span> <span class="s">{</span>
+89   <span class="k">my</span><span class="s">(</span><span class="i">$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">&quot;Error: The value specified, $Options{mode}, for option \&quot;-m --mode\&quot; is not valid. Allowed values: alldatafields, commondatafields, datafields, datafieldsbyvalue, datafieldbylist, datafielduniquebylist, datafieldnotbylist, molnames, randomcmpds, recordnum, recordnums, recordrange, 2dcmpdrecords, 3dcmpdrecords\n&quot;</span><span class="sc">;</span>
+151   <span class="s">}</span>
+152
+153   <span class="i">CloseInputAndOutputFiles</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
+154 <span class="s">}</span>
+155
+156 <span class="c"># Extract all data fields...</span>
+<a name="ExtractAllDataFields-"></a> 157 <span class="k">sub </span><span class="m">ExtractAllDataFields</span> <span class="s">{</span>
+158   <span class="k">my</span><span class="s">(</span><span class="i">$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">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span>
+165     <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">&quot;\n&quot;</span><span class="cm">,</span> <span class="i">$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">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span>
+183     <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">&quot;\n&quot;</span><span class="cm">,</span> <span class="i">$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">&quot;\n&quot;</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">$Value</span>} = <span class="q">&quot;NotFound&quot;</span><span class="sc">;</span>
+220   <span class="s">}</span>
+221   <span class="i">$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">$CmpdNum</span>++<span class="sc">;</span>
+226
+227     <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">&quot;\n&quot;</span><span class="cm">,</span> <span class="i">$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">$SpecifiedDataFieldValuesFoundCount</span> &lt; <span class="i">$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">&quot;NotFound&quot;</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">$CurrentValue</span>} = <span class="q">&quot;Found&quot;</span><span class="sc">;</span>
+244           <span class="k">if</span> <span class="s">(</span><span class="i">$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> &gt;= <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">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span>
+272     <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">&quot;\n&quot;</span><span class="cm">,</span> <span class="i">$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">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span>
+302     <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">&quot;\n&quot;</span><span class="cm">,</span> <span class="i">$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> &gt; <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">$CurrentValue</span> &lt; <span class="i">$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">$ViolationCount</span> &lt;= <span class="i">$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">&quot;\n&quot;</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> &lt;= <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">$RandomCycleCount</span> &lt;= <span class="i">$CmpdCount</span> &amp;&amp; <span class="i">$RandomCycleCount</span> &lt;= <span class="i">$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">&quot;\n&quot;</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">$SDFilesInfo</span>{<span class="w">DataLabels</span>}}<span class="cm">,</span> <span class="q">&quot;MolName&quot;</span><span class="sc">;</span>
+427   <span class="i">WriteTextFileColLabels</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
+428
+429   <span class="i">$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">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span>
+431     <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">&quot;\n&quot;</span><span class="cm">,</span> <span class="i">$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">&quot;$MolName\n&quot;</span><span class="sc">;</span>
+434   <span class="s">}</span>
+435 <span class="s">}</span>
+436
+437 <span class="c"># Extract a specific compound record...</span>
+<a name="ExtractRecordNum-"></a> 438 <span class="k">sub </span><span class="m">ExtractRecordNum</span> <span class="s">{</span>
+439   <span class="k">my</span><span class="s">(</span><span class="i">$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">&quot;\n&quot;</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">$CmpdCount</span>++<span class="sc">;</span>
+481       <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">&quot;\n&quot;</span><span class="cm">,</span> <span class="i">$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">$CmpdNum</span> &gt; <span class="i">$OptionsInfo</span>{<span class="w">RecordNumsMax</span>} || <span class="i">$CmpdCount</span> &gt;= <span class="i">$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> &gt;= <span class="i">$OptionsInfo</span>{<span class="w">StartRecordNum</span>} &amp;&amp; <span class="i">$CmpdNum</span> &lt;= <span class="i">$OptionsInfo</span>{<span class="w">EndRecordNum</span>}<span class="s">)</span> <span class="s">{</span>
+511       <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">&quot;\n&quot;</span><span class="cm">,</span> <span class="i">$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">$CmpdNum</span> &gt; <span class="i">$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">&quot;\n&quot;</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">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span>
+562     <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">&quot;\n&quot;</span><span class="cm">,</span> <span class="i">$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>} &amp;&amp; <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">&quot;Generating files $SDFilesInfo{NewSDFileName}[$FileIndex] and $SDFilesInfo{NewTextFileName}[$FileIndex]...\n&quot;</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">&quot;Generating file $SDFilesInfo{NewSDFileName}[$FileIndex]...\n&quot;</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">&quot;Generating file $SDFilesInfo{NewTextFileName}[$FileIndex]...\n&quot;</span><span class="sc">;</span>
+593   <span class="s">}</span>
+594
+595   <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">OutputSDFile</span>}<span class="s">)</span> <span class="s">{</span>
+596     <span class="k">open</span> <span class="w">NEWSDFILE</span><span class="cm">,</span> <span class="q">&quot;&gt;$SDFilesInfo{NewSDFileName}[$FileIndex]&quot;</span> <span class="k">or</span> <span class="k">die</span> <span class="q">&quot;Error: Couldn&#39;t open $SDFilesInfo{NewSDFileName}[$FileIndex]: $! \n&quot;</span><span class="sc">;</span>
+597     <span class="i">$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">$OptionsInfo</span>{<span class="w">OutputTextFile</span>}<span class="s">)</span> <span class="s">{</span>
+600     <span class="k">open</span> <span class="w">NEWTEXTFILE</span><span class="cm">,</span> <span class="q">&quot;&gt;$SDFilesInfo{NewTextFileName}[$FileIndex]&quot;</span> <span class="k">or</span> <span class="k">die</span> <span class="q">&quot;Error: Couldn&#39;t open $SDFilesInfo{NewTextFileName}[$FileIndex]: $! \n&quot;</span><span class="sc">;</span>
+601     <span class="i">$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">&quot;$SDFilesList[$FileIndex]&quot;</span> <span class="k">or</span> <span class="k">die</span> <span class="q">&quot;Error: Couldn&#39;t open $SDFilesList[$FileIndex]: $! \n&quot;</span><span class="sc">;</span>
+605   <span class="i">$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">&quot;StructureDataString&quot;</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">&quot;$ColLabelsLine\n&quot;</span><span class="sc">;</span>
+650 <span class="s">}</span>
+651
+652 <span class="c"># Setup values for data fields...</span>
+<a name="SetupDataValues-"></a> 653 <span class="k">sub </span><span class="m">SetupDataValues</span> <span class="s">{</span>
+654   <span class="i">@</span>{<span class="i">$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">&quot;&quot;</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">&quot;M  END&quot;</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">&quot;M  END&quot;</span><span class="sc">;</span>
+669   <span class="k">print</span> <span class="i">$NewSDFileRef</span> <span class="q">&quot;$MolString\n&quot;</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">&quot;&gt;  &lt;$SDFilesInfo{DataLabels}[$Count]&gt;\n$SDFilesInfo{DataValues}[$Count]\n\n&quot;</span><span class="sc">;</span>
+673   <span class="s">}</span>
+674   <span class="k">print</span> <span class="i">$NewSDFileRef</span> <span class="q">&quot;\$\$\$\$\n&quot;</span><span class="sc">;</span>
+675 <span class="s">}</span>
+676
+677 <span class="c"># Write out compound string...</span>
+<a name="WriteSDFileCmpdString-"></a> 678 <span class="k">sub </span><span class="m">WriteSDFileCmpdString</span> <span class="s">{</span>
+679   <span class="k">my</span><span class="s">(</span><span class="i">$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">&quot;$SDFilesInfo{CmpdString}\n&quot;</span><span class="sc">;</span>
+687 <span class="s">}</span>
+688
+689 <span class="c"># Write out data for text file...</span>
+<a name="WriteTextFileCmpdData-"></a> 690 <span class="k">sub </span><span class="m">WriteTextFileCmpdData</span> <span class="s">{</span>
+691   <span class="k">my</span><span class="s">(</span><span class="i">$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 &#39;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">$StrDataString</span><span class="s">)</span> = <span class="k">split</span> <span class="q">&quot;M  END&quot;</span><span class="cm">,</span> <span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>}<span class="sc">;</span>
+714       <span class="i">$StrDataString</span> .= <span class="q">&quot;M  END&quot;</span><span class="sc">;</span>
+715     <span class="s">}</span>
+716     <span class="i">$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">$OptionsInfo</span>{<span class="w">OutQuote</span>} ? <span class="q">&quot;\&quot;&quot;</span> <span class="co">:</span> <span class="q">&quot;&quot;</span><span class="sc">;</span>
+721
+722     <span class="k">print</span> <span class="i">$NewTextFileRef</span> <span class="q">&quot;$DataValuesLine${OutDelim}${OutQuoteValue}${StrDataString}${OutQuoteValue}\n&quot;</span><span class="sc">;</span>
+723   <span class="s">}</span>
+724   <span class="k">else</span> <span class="s">{</span>
+725     <span class="k">print</span> <span class="i">$NewTextFileRef</span> <span class="q">&quot;$DataValuesLine\n&quot;</span><span class="sc">;</span>
+726   <span class="s">}</span>
+727 <span class="s">}</span>
+728
+729 <span class="c"># Retrieve information about input SD files...</span>
+<a name="RetrieveSDFilesInfo-"></a> 730 <span class="k">sub </span><span class="m">RetrieveSDFilesInfo</span> <span class="s">{</span>
+731   <span class="k">my</span><span class="s">(</span><span class="i">$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">$Index</span>] = <span class="q">&quot;&quot;</span><span class="sc">;</span>
+750     <span class="i">$SDFilesInfo</span>{<span class="w">NewSDFileName</span>}[<span class="i">$Index</span>] = <span class="q">&quot;&quot;</span><span class="sc">;</span>
+751
+752     <span class="i">@</span>{<span class="i">$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">&quot;Warning: Ignoring file $SDFile: It doesn&#39;t exist\n&quot;</span><span class="sc">;</span>
+757       <span class="k">next</span> <span class="j">FILELIST</span><span class="sc">;</span>
+758     <span class="s">}</span>
+759
+760     <span class="k">if</span> <span class="s">(</span>!<span class="i">CheckFileType</span><span class="s">(</span><span class="i">$SDFile</span><span class="cm">,</span> <span class="q">&quot;sd sdf&quot;</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
+761       <span class="k">warn</span> <span class="q">&quot;Warning: Ignoring file $SDFile: It&#39;s not a SD file\n&quot;</span><span class="sc">;</span>
+762       <span class="k">next</span> <span class="j">FILELIST</span><span class="sc">;</span>
+763     <span class="s">}</span>
+764
+765     <span class="c"># Generate appropriate name for the new output file.</span>
+766     <span class="i">$FileDir</span> = <span class="q">&quot;&quot;</span><span class="sc">;</span> <span class="i">$FileName</span> = <span class="q">&quot;&quot;</span><span class="sc">;</span> <span class="i">$FileExt</span> = <span class="q">&quot;&quot;</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>} &amp;&amp; <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">$RootFileName</span> &amp;&amp; <span class="i">$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">&quot;.$OptionsInfo{SDFileExt}&quot;</span><span class="sc">;</span>
+780     <span class="i">$NewTextFileName</span> = <span class="i">$NewFileName</span> . <span class="q">&quot;.$OptionsInfo{TextFileExt}&quot;</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">&quot;Warning: Ignoring input file $SDFile: Same output, $NewSDFileName, and input file names.\n&quot;</span><span class="sc">;</span>
+785         <span class="k">print</span> <span class="q">&quot;Specify a different name using \&quot;-r --root\&quot; option or use default name.\n&quot;</span><span class="sc">;</span>
+786         <span class="k">next</span> <span class="j">FILELIST</span><span class="sc">;</span>
+787       <span class="s">}</span>
+788     <span class="s">}</span>
+789
+790     <span class="k">if</span> <span class="s">(</span>!<span class="i">$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">&quot;Warning: Ignoring file $SDFile: New file, $NewSDFileName, already exists\n&quot;</span><span class="sc">;</span>
+794           <span class="k">next</span> <span class="j">FILELIST</span><span class="sc">;</span>
+795         <span class="s">}</span>
+796       <span class="s">}</span>
+797       <span class="k">if</span> <span class="s">(</span><span class="i">$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">&quot;Warning: Ignoring file $SDFile: New file, $NewTextFileName, already exists\n&quot;</span><span class="sc">;</span>
+800           <span class="k">next</span> <span class="j">FILELIST</span><span class="sc">;</span>
+801         <span class="s">}</span>
+802       <span class="s">}</span>
+803     <span class="s">}</span>
+804
+805     <span class="k">if</span> <span class="s">(</span>!<span class="k">open</span> <span class="w">SDFILE</span><span class="cm">,</span> <span class="q">&quot;$SDFile&quot;</span><span class="s">)</span> <span class="s">{</span>
+806       <span class="k">warn</span> <span class="q">&quot;Warning: Ignoring file $SDFile: Couldn&#39;t open it: $! \n&quot;</span><span class="sc">;</span>
+807       <span class="k">next</span> <span class="j">FILELIST</span><span class="sc">;</span>
+808     <span class="s">}</span>
+809
+810     <span class="k">my</span><span class="s">(</span><span class="i">$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> &amp;&amp; <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)$/i</span>  &amp;&amp; <span class="i">$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>  &amp;&amp; <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$/i</span>  &amp;&amp; <span class="i">$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>  &amp;&amp; <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$/i</span> &amp;&amp; <span class="i">$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> &amp;&amp; <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$/i</span> &amp;&amp; <span class="i">$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">$OptionsInfo</span>{<span class="w">RecordNum</span>}<span class="s">)</span> <span class="s">{</span>
+826             <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">&quot;\n&quot;</span><span class="cm">,</span> <span class="i">$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">&quot;\n&quot;</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">&quot;PresentInSome&quot;</span><span class="sc">;</span>
+842             <span class="s">}</span>
+843             <span class="c"># Check the presence old labels for this compound; otherwise, mark &#39;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">$Label</span>} = <span class="q">&quot;PresentInSome&quot;</span><span class="sc">;</span>
+847               <span class="s">}</span>
+848             <span class="s">}</span>
+849             <span class="c"># Check the presence this compound in the old labels; otherwise, add &#39;em...</span>
+850             <span class="k">for</span> <span class="i">$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&#39;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">$Label</span>} = <span class="q">&quot;PresentInSome&quot;</span><span class="sc">;</span>
+855               <span class="s">}</span>
+856             <span class="s">}</span>
+857           <span class="s">}</span>
+858           <span class="k">else</span> <span class="s">{</span>
+859             <span class="c"># Get the initial label set and set up a map...</span>
+860             <span class="i">@DataFieldLabels</span> = <span class="i">GetCmpdDataHeaderLabels</span><span class="s">(</span>\<span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span>
+861             <span class="k">for</span> <span class="i">$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">&quot;PresentInAll&quot;</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">$Label</span>} <span class="k">eq</span> <span class="q">&quot;PresentInAll&quot;</span><span class="s">)</span> <span class="s">{</span>
+870                 <span class="k">push</span> <span class="i">@CommonDataFieldLabels</span><span class="cm">,</span> <span class="i">$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">&quot;\,&quot;</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">$OptionsInfo</span>{<span class="w">InDelim</span>} = <span class="q">&quot;\;&quot;</span><span class="sc">;</span>
+901   <span class="s">}</span>
+902   <span class="k">elsif</span> <span class="s">(</span><span class="i">$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">&quot;\t&quot;</span><span class="sc">;</span>
+904   <span class="s">}</span>
+905
+906   <span class="i">$OptionsInfo</span>{<span class="w">OutDelim</span>} = <span class="q">&quot;\,&quot;</span><span class="sc">;</span>
+907   <span class="k">if</span> <span class="s">(</span><span class="i">$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">&quot;\;&quot;</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">$OptionsInfo</span>{<span class="w">OutDelim</span>} = <span class="q">&quot;\t&quot;</span><span class="sc">;</span>
+912   <span class="s">}</span>
+913
+914   <span class="i">$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">$Options</span>{<span class="w">datafields</span>} &amp;&amp; <span class="i">$Options</span>{<span class="w">datafieldsfile</span>}<span class="s">)</span> <span class="s">{</span>
+933         <span class="k">die</span> <span class="q">&quot;Error: For \&quot;-m --mode\&quot; option values of datafields, datafieldsbyvalue, datafieldsbyregex, datafieldbylist, datafielduniquebylist, or datafieldnotbylist specify only one of the \&quot;-d --datafields\&quot; or \&quot;--datafieldsfile\&quot; option.\n&quot;</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">&quot;Error: For \&quot;-m --mode\&quot; option values of datafields, datafieldsbyvalue, datafieldsbyregex, datafieldbylist, datafielduniquebylist, or datafieldnotbylist specify one of the \&quot;-d --datafields\&quot; or \&quot;--datafieldsfile\&quot; option.\n&quot;</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">$Record</span> =~ <span class="q">s/ //g</span><span class="sc">;</span>
+956
+957       <span class="i">@RecordSplit</span> = <span class="k">split</span> <span class="q">&quot;,&quot;</span><span class="cm">,</span> <span class="i">$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>} &lt;= <span class="n">0</span><span class="s">)</span> <span class="s">{</span>
+963             <span class="k">die</span> <span class="q">&quot;Error: The value specified, $OptionsInfo{RecordNum},  for option \&quot;--records\&quot; is not valid. Allowed values: &gt; 0 \n&quot;</span><span class="sc">;</span>
+964           <span class="s">}</span>
+965         <span class="s">}</span>
+966         <span class="k">else</span> <span class="s">{</span>
+967           <span class="k">die</span> <span class="q">&quot;Error: Invalid number of values, &quot;</span><span class="cm">,</span> <span class="k">scalar</span><span class="s">(</span><span class="i">@RecordSplit</span><span class="s">)</span><span class="cm">,</span> <span class="q">&quot;, specified using \&quot;--record\&quot; option: only 1 value is allowed.\n&quot;</span><span class="sc">;</span>
+968         <span class="s">}</span>
+969       <span class="s">}</span>
+970       <span class="k">elsif</span> <span class="s">(</span><span class="i">$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> &lt;=&gt; <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">$OptionsInfo</span>{<span class="w">StartRecordNum</span>} &lt;= <span class="n">0</span> || <span class="i">$OptionsInfo</span>{<span class="w">EndRecordNum</span>} &lt;= <span class="n">0</span><span class="s">)</span> <span class="s">{</span>
+992             <span class="k">die</span> <span class="q">&quot;Error: The value pair specified, $Options{record},  for option \&quot;--records\&quot; is not valid. Allowed values: &gt; 0 \n&quot;</span><span class="sc">;</span>
+993           <span class="s">}</span>
+994         <span class="s">}</span>
+995         <span class="k">else</span> <span class="s">{</span>
+996           <span class="k">die</span> <span class="q">&quot;Error: Invalid number of values, &quot;</span><span class="cm">,</span> <span class="k">scalar</span><span class="s">(</span><span class="i">@RecordSplit</span><span class="s">)</span><span class="cm">,</span> <span class="q">&quot;, specified using \&quot;--record\&quot; option: only 2 values is allowed.\n&quot;</span><span class="sc">;</span>
+997         <span class="s">}</span>
+998         <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">StartRecordNum</span>} &gt; <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">&quot;Error: Start record number, $OptionsInfo{StartRecordNum}, must be smaller than end record number, $OptionsInfo{EndRecordNum}.\nSpecify different values using \&quot;--record\&quot; option.\n&quot;</span><span class="sc">;</span>
+1000         <span class="s">}</span>
+1001       <span class="s">}</span>
+1002     <span class="s">}</span>
+1003     <span class="k">else</span> <span class="s">{</span>
+1004       <span class="k">die</span> <span class="q">&quot;Error: For \&quot;-m --mode\&quot; option values recordnum, recordnums or recordrange, specify \&quot;--record\&quot; option value.\n&quot;</span><span class="sc">;</span>
+1005     <span class="s">}</span>
+1006   <span class="s">}</span>
+1007
+1008   <span class="i">@</span>{<span class="i">$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">&quot;$Options{datafieldsfile}&quot;</span> <span class="k">or</span> <span class="k">die</span> <span class="q">&quot;Error: Couldn&#39;t open $Options{datafieldsfile}: $! \n&quot;</span><span class="sc">;</span>
+1018       <span class="k">while</span> <span class="s">(</span><span class="i">$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">$Options</span>{<span class="w">datafieldsfile</span>}<span class="s">)</span> <span class="s">{</span>
+1034       <span class="k">open</span> <span class="w">DATAFIELDSFILE</span><span class="cm">,</span> <span class="q">&quot;$Options{datafieldsfile}&quot;</span> <span class="k">or</span> <span class="k">die</span> <span class="q">&quot;Error: Couldn&#39;t open $Options{datafieldsfile}: $! \n&quot;</span><span class="sc">;</span>
+1035       <span class="k">while</span> <span class="s">(</span><span class="i">$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">$Options</span>{<span class="w">datafields</span>}<span class="s">)</span> <span class="s">{</span>
+1045         <span class="k">die</span> <span class="q">&quot;Error: Triplets not found in values specified by \&quot;-d --datafields\&quot; option\n&quot;</span><span class="sc">;</span>
+1046       <span class="s">}</span>
+1047       <span class="k">elsif</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">datafieldsfile</span>}<span class="s">)</span> <span class="s">{</span>
+1048         <span class="k">die</span> <span class="q">&quot;Error: Triplets not found in values specified by \&quot;--datafieldsfile\&quot; option\n&quot;</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">$Index</span> &lt; <span class="i">@DataFieldsByValueTriplets</span><span class="sc">;</span> <span class="i">$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">&quot;Warning: Ignoring triplet value, $Label $Value $Criterion , specified using \&quot;-d --datafields\&quot; or \&quot;--datafieldsfile\&quot; option: Invalid criterion value: $Criterion\n&quot;</span><span class="sc">;</span>
+1069       <span class="s">}</span>
+1070     <span class="s">}</span>
+1071   <span class="s">}</span>
+1072   <span class="k">elsif</span> <span class="s">(</span><span class="i">$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">$Options</span>{<span class="w">datafieldsfile</span>}<span class="s">)</span> <span class="s">{</span>
+1080       <span class="k">open</span> <span class="w">DATAFIELDSFILE</span><span class="cm">,</span> <span class="q">&quot;$Options{datafieldsfile}&quot;</span> <span class="k">or</span> <span class="k">die</span> <span class="q">&quot;Error: Couldn&#39;t open $Options{datafieldsfile}: $! \n&quot;</span><span class="sc">;</span>
+1081       <span class="k">while</span> <span class="s">(</span><span class="i">$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">$Options</span>{<span class="w">datafields</span>}<span class="s">)</span> <span class="s">{</span>
+1091           <span class="k">die</span> <span class="q">&quot;Error: Triplet not found in values specified by \&quot;-d --datafields\&quot; option\n&quot;</span><span class="sc">;</span>
+1092       <span class="s">}</span>
+1093       <span class="k">elsif</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">datafieldsfile</span>}<span class="s">)</span> <span class="s">{</span>
+1094           <span class="k">die</span> <span class="q">&quot;Error: Triplet not found in values specified by \&quot;--datafieldsfile\&quot; option\n&quot;</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">$Index</span> &lt; <span class="i">@DataFieldsByRegexTriplets</span><span class="sc">;</span> <span class="i">$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">&quot;Warning: Ignoring triplet value, $Label $Value $Criterion , specified using \&quot;-d --datafields\&quot; or \&quot;--datafieldsfile\&quot; option: Invalid criterion value: $Criterion; Supported values: eq or ne\n&quot;</span><span class="sc">;</span>
+1116       <span class="s">}</span>
+1117     <span class="s">}</span>
+1118   <span class="s">}</span>
+1119   <span class="k">elsif</span> <span class="s">(</span><span class="i">$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">&quot;$Options{datafieldsfile}&quot;</span> <span class="k">or</span> <span class="k">die</span> <span class="q">&quot;Error: Couldn&#39;t open $Options{datafieldsfile}: $! \n&quot;</span><span class="sc">;</span>
+1126       <span class="k">while</span> <span class="s">(</span><span class="i">$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> &lt; <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">$Options</span>{<span class="w">datafields</span>}<span class="s">)</span> <span class="s">{</span>
+1136         <span class="k">die</span> <span class="q">&quot;Error: Invalid number of values specified by \&quot;-d --datafields\&quot; option\n&quot;</span><span class="sc">;</span>
+1137       <span class="s">}</span>
+1138       <span class="k">elsif</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">datafieldsfile</span>}<span class="s">)</span> <span class="s">{</span>
+1139         <span class="k">die</span> <span class="q">&quot;Error: Invalid number values specified by \&quot;--datafieldsfile\&quot; option\n&quot;</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> &lt; <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">&quot;NotFound&quot;</span><span class="sc">;</span>
+1150     <span class="s">}</span>
+1151   <span class="s">}</span>
+1152
+1153   <span class="i">$OptionsInfo</span>{<span class="w">SDFileExt</span>} = <span class="q">&quot;sdf&quot;</span><span class="sc">;</span>
+1154   <span class="i">$OptionsInfo</span>{<span class="w">TextFileExt</span>} = <span class="q">&quot;csv&quot;</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">$OptionsInfo</span>{<span class="w">TextFileExt</span>} = <span class="q">&quot;tsv&quot;</span><span class="sc">;</span>
+1158   <span class="s">}</span>
+1159
+1160   <span class="k">if</span> <span class="s">(</span><span class="i">$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">$Options</span>{<span class="w">strdatastringdelimiter</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span>
+1175     <span class="k">die</span> <span class="q">&quot;Error: No value specified for \&quot;--StrDataStringDelimiter\&quot; option.\n&quot;</span><span class="sc">;</span>
+1176   <span class="s">}</span>
+1177   <span class="i">$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">$OptionsInfo</span>{<span class="w">FileNameMode</span>} = <span class="q">&quot;AllDataDields&quot;</span><span class="sc">;</span> <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> <span class="s">}</span>
+1182     <span class="k">if</span> <span class="s">(</span><span class="i">$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">&quot;CommonDataDields&quot;</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">$OptionsInfo</span>{<span class="w">FileNameMode</span>} = <span class="q">&quot;SpecifiedDataFields&quot;</span><span class="sc">;</span> <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> <span class="s">}</span>
+1184     <span class="k">if</span> <span class="s">(</span><span class="i">$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">&quot;SpecifiedDataFieldsByValue&quot;</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">$OptionsInfo</span>{<span class="w">FileNameMode</span>} = <span class="q">&quot;SpecifiedDataFieldsByRegex&quot;</span><span class="sc">;</span> <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> <span class="s">}</span>
+1186     <span class="k">if</span> <span class="s">(</span><span class="i">$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">&quot;SpecifiedDataField&quot;</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">$OptionsInfo</span>{<span class="w">FileNameMode</span>} = <span class="q">&quot;SpecifiedUniqueDataField&quot;</span><span class="sc">;</span> <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> <span class="s">}</span>
+1188     <span class="k">if</span> <span class="s">(</span><span class="i">$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">&quot;SpecifiedDataFieldNotByList&quot;</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">$OptionsInfo</span>{<span class="w">FileNameMode</span>} = <span class="q">&quot;MolName&quot;</span><span class="sc">;</span> <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> <span class="s">}</span>
+1190     <span class="k">if</span> <span class="s">(</span><span class="i">$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">&quot;RandomCmpds&quot;</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">$OptionsInfo</span>{<span class="w">FileNameMode</span>} = <span class="q">&quot;RecordNum$OptionsInfo{RecordNum}&quot;</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">$OptionsInfo</span>{<span class="w">FileNameMode</span>} = <span class="q">&quot;RecordNums&quot;</span><span class="sc">;</span> <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> <span class="s">}</span>
+1193     <span class="k">if</span> <span class="s">(</span><span class="i">$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">&quot;RecordNum$OptionsInfo{StartRecordNum}&quot;</span> . <span class="q">&quot;To&quot;</span> . <span class="q">&quot;$OptionsInfo{EndRecordNum}&quot;</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">$OptionsInfo</span>{<span class="w">FileNameMode</span>} = <span class="q">&quot;2DCmpdRecords&quot;</span><span class="sc">;</span> <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> <span class="s">}</span>
+1195     <span class="k">if</span> <span class="s">(</span><span class="i">$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">&quot;3DCmpdRecords&quot;</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">&quot;Error: The value specified, $Options{mode}, for option \&quot;-m --mode\&quot; is not valid. Allowed values: alldatafields, commondatafields, datafields, datafieldsbyvalue, datafieldbylist, datafielduniquebylist, , datafieldnotbylist, molnames, randomcmpds, recordnum, recordnums, recordrange, 2dcmpdrecords, 3dcmpdrecords\n&quot;</span><span class="sc">;</span>
+1197   <span class="s">}</span>
+1198
+1199 <span class="s">}</span>
+1200
+1201 <span class="c"># Setup script usage  and retrieve command line arguments specified using various options...</span>
+<a name="SetupScriptUsage-"></a>1202 <span class="k">sub </span><span class="m">SetupScriptUsage</span> <span class="s">{</span>
+1203
+1204   <span class="c"># Retrieve all the options...</span>
+1205   <span class="i">%Options</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
+1206   <span class="i">$Options</span>{<span class="w">numofcmpds</span>} = <span class="n">1</span><span class="sc">;</span>
+1207   <span class="i">$Options</span>{<span class="w">mode</span>} = <span class="q">&quot;alldatafields&quot;</span><span class="sc">;</span>
+1208   <span class="i">$Options</span>{<span class="w">indelim</span>} = <span class="q">&quot;comma&quot;</span><span class="sc">;</span>
+1209   <span class="i">$Options</span>{<span class="w">outdelim</span>} = <span class="q">&quot;comma&quot;</span><span class="sc">;</span>
+1210   <span class="i">$Options</span>{<span class="w">output</span>} = <span class="q">&quot;SD&quot;</span><span class="sc">;</span>
+1211   <span class="i">$Options</span>{<span class="w">quote</span>} = <span class="q">&quot;yes&quot;</span><span class="sc">;</span>
+1212   <span class="i">$Options</span>{<span class="w">regexignorecase</span>} = <span class="q">&quot;yes&quot;</span><span class="sc">;</span>
+1213   <span class="i">$Options</span>{<span class="w">valuecomparisonmode</span>} = <span class="q">&quot;numeric&quot;</span><span class="sc">;</span>
+1214   <span class="i">$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">&quot;no&quot;</span><span class="sc">;</span>
+1218   <span class="i">$Options</span>{<span class="w">strdatastringdelimiter</span>} = <span class="q">&quot;|&quot;</span><span class="sc">;</span>
+1219   <span class="i">$Options</span>{<span class="w">strdatastringmode</span>} = <span class="q">&quot;StrOnly&quot;</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">&quot;help|h&quot;</span><span class="cm">,</span> <span class="q">&quot;datafields|d=s&quot;</span><span class="cm">,</span> <span class="q">&quot;datafieldsfile=s&quot;</span><span class="cm">,</span> <span class="q">&quot;indelim=s&quot;</span><span class="cm">,</span> <span class="q">&quot;mode|m=s&quot;</span><span class="cm">,</span> <span class="q">&quot;numofcmpds|n=i&quot;</span><span class="cm">,</span> <span class="q">&quot;outdelim=s&quot;</span><span class="cm">,</span> <span class="q">&quot;output=s&quot;</span><span class="cm">,</span> <span class="q">&quot;overwrite|o&quot;</span><span class="cm">,</span> <span class="q">&quot;quote|q=s&quot;</span><span class="cm">,</span> <span class="q">&quot;regexignorecase=s&quot;</span><span class="cm">,</span> <span class="q">&quot;record=s&quot;</span><span class="cm">,</span> <span class="q">&quot;root|r=s&quot;</span><span class="cm">,</span> <span class="q">&quot;seed|s=i&quot;</span><span class="cm">,</span> <span class="q">&quot;strdatastring=s&quot;</span><span class="cm">,</span> <span class="q">&quot;strdatastringdelimiter=s&quot;</span><span class="cm">,</span> <span class="q">&quot;strdatastringmode=s&quot;</span><span class="cm">,</span> <span class="q">&quot;valuecomparisonmode=s&quot;</span><span class="cm">,</span> <span class="q">&quot;violations|v=i&quot;</span><span class="cm">,</span> <span class="q">&quot;workingdir|w=s&quot;</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
+1222     <span class="k">die</span> <span class="q">&quot;\nTo get a list of valid options and their values, use \&quot;$ScriptName -h\&quot; or\n\&quot;perl -S $ScriptName -h\&quot; command and try again...\n&quot;</span><span class="sc">;</span>
+1223   <span class="s">}</span>
+1224   <span class="k">if</span> <span class="s">(</span><span class="i">$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">&quot;Error: The value specified, $Options{workingdir}, for option \&quot;-w --workingdir\&quot; is not a directory name.\n&quot;</span><span class="sc">;</span>
+1227     <span class="s">}</span>
+1228     <span class="k">chdir</span> <span class="i">$Options</span>{<span class="w">workingdir</span>} <span class="k">or</span> <span class="k">die</span> <span class="q">&quot;Error: Couldn&#39;t chdir $Options{workingdir}: $! \n&quot;</span><span class="sc">;</span>
+1229   <span class="s">}</span>
+1230   <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">numofcmpds</span>} &lt; <span class="n">1</span><span class="s">)</span> <span class="s">{</span>
+1231     <span class="k">die</span> <span class="q">&quot;Error: The value specified, $Options{numofcmpds},  for option \&quot;-n --numofcmpds\&quot; is not valid. Allowed values: &gt;= 1 \n&quot;</span><span class="sc">;</span>
+1232   <span class="s">}</span>
+1233   <span class="k">if</span> <span class="s">(</span><span class="i">$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">&quot;Error: The value specified, $Options{valuecomparisonmode}, for option \&quot;--ValueComparisonMode\&quot; is not valid. Allowed values: Numeric or Alphanumeric\n&quot;</span><span class="sc">;</span>
+1235   <span class="s">}</span>
+1236   <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">violations</span>} &lt; <span class="n">0</span><span class="s">)</span> <span class="s">{</span>
+1237     <span class="k">die</span> <span class="q">&quot;Error: The value specified, $Options{violations},  for option \&quot;-v --violations\&quot; is not valid. Allowed values: &gt;= 0 \n&quot;</span><span class="sc">;</span>
+1238   <span class="s">}</span>
+1239   <span class="k">if</span> <span class="s">(</span><span class="i">$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">&quot;Error: The value specified, $Options{mode}, for option \&quot;-m --mode\&quot; is not valid. Allowed values: alldatafields, commondatafields, datafields, datafieldsbyvalue, datafieldbylist, datafielduniquebylist, datafieldnotbylist, molnames, randomcmpds, recordnum, recordnums, recordrange, 2dcmpdrecords, 3dcmpdrecords\n&quot;</span><span class="sc">;</span>
+1241   <span class="s">}</span>
+1242   <span class="k">if</span> <span class="s">(</span><span class="i">$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">&quot;Error: The value specified, $Options{output}, for option \&quot;--output\&quot; is not valid. Allowed values: SD, text, or both\n&quot;</span><span class="sc">;</span>
+1244   <span class="s">}</span>
+1245   <span class="k">if</span> <span class="s">(</span><span class="i">$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">&quot;Error: The value specified, $Options{indelim}, for option \&quot;--indelim\&quot; is not valid. Allowed values: comma, tab, or semicolon\n&quot;</span><span class="sc">;</span>
+1247   <span class="s">}</span>
+1248   <span class="k">if</span> <span class="s">(</span><span class="i">$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">&quot;Error: The value specified, $Options{outdelim}, for option \&quot;--outdelim\&quot; is not valid. Allowed values: comma, tab, or semicolon\n&quot;</span><span class="sc">;</span>
+1250   <span class="s">}</span>
+1251   <span class="k">if</span> <span class="s">(</span><span class="i">$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">&quot;Error: The value specified, $Options{quote}, for option \&quot;-q --quote\&quot; is not valid. Allowed values: yes or no\n&quot;</span><span class="sc">;</span>
+1253   <span class="s">}</span>
+1254   <span class="k">if</span> <span class="s">(</span><span class="i">$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">&quot;Error: The value specified, $Options{regexignorecase}, for option \&quot;--regexignorecase\&quot; is not valid. Allowed values: yes or no\n&quot;</span><span class="sc">;</span>
+1256   <span class="s">}</span>
+1257   <span class="k">if</span> <span class="s">(</span><span class="i">$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">&quot;Error: The value specified, $Options{strdatastring}, for option \&quot;--StrDataString\&quot; is not valid. Allowed values: yes or no\n&quot;</span><span class="sc">;</span>
+1259   <span class="s">}</span>
+1260   <span class="k">if</span> <span class="s">(</span><span class="i">$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">&quot;Error: The value specified, $Options{strdatastringmode}, for option \&quot;--StrDataStringMode\&quot; is not valid. Allowed values: StrOnly or StrAndDataFields\n&quot;</span><span class="sc">;</span>
+1262   <span class="s">}</span>
+1263 <span class="s">}</span>
+1264
+<a name="EOF-"></a></pre>
+<p>&nbsp;</p>
+<br />
+<center>
+<img src="../../../images/h2o2.png">
+</center>
+</body>
+</html>

Mercurial > repos > deepakjadmin > mayatool3_test3

comparison mayachemtools/docs/scripts/html/code/ExtractFromSDFiles.html @ 0:73ae111cf86f draft