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3 <title>MayaChemTools:Code:ExtractFromSDFiles.pl</title>
4 <meta http-equiv="content-type" content="text/html;charset=utf-8">
5 <link rel="stylesheet" type="text/css" href="../../../css/MayaChemToolsCode.css">
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8 <br/>
9 <center>
10 <a href="http://www.mayachemtools.org" title="MayaChemTools Home"><img src="../../../images/MayaChemToolsLogo.gif" border="0" alt="MayaChemTools"></a>
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13 <pre>
14 1 #!/usr/bin/perl -w
15 2 <span class="c">#</span>
16 3 <span class="c"># $RCSfile: ExtractFromSDFiles.pl,v $</span>
17 4 <span class="c"># $Date: 2015/03/22 19:11:27 $</span>
18 5 <span class="c"># $Revision: 1.48 $</span>
19 6 <span class="c">#</span>
20 7 <span class="c"># Author: Manish Sud &lt;msud@san.rr.com&gt;</span>
21 8 <span class="c">#</span>
22 9 <span class="c"># Copyright (C) 2015 Manish Sud. All rights reserved.</span>
23 10 <span class="c">#</span>
24 11 <span class="c"># This file is part of MayaChemTools.</span>
25 12 <span class="c">#</span>
26 13 <span class="c"># MayaChemTools is free software; you can redistribute it and/or modify it under</span>
27 14 <span class="c"># the terms of the GNU Lesser General Public License as published by the Free</span>
28 15 <span class="c"># Software Foundation; either version 3 of the License, or (at your option) any</span>
29 16 <span class="c"># later version.</span>
30 17 <span class="c">#</span>
31 18 <span class="c"># MayaChemTools is distributed in the hope that it will be useful, but without</span>
32 19 <span class="c"># any warranty; without even the implied warranty of merchantability of fitness</span>
33 20 <span class="c"># for a particular purpose. See the GNU Lesser General Public License for more</span>
34 21 <span class="c"># details.</span>
35 22 <span class="c">#</span>
36 23 <span class="c"># You should have received a copy of the GNU Lesser General Public License</span>
37 24 <span class="c"># along with MayaChemTools; if not, see &lt;http://www.gnu.org/licenses/&gt; or</span>
38 25 <span class="c"># write to the Free Software Foundation Inc., 59 Temple Place, Suite 330,</span>
39 26 <span class="c"># Boston, MA, 02111-1307, USA.</span>
40 27 <span class="c">#</span>
41 28
42 29 <span class="k">use</span> <span class="w">strict</span><span class="sc">;</span>
43 30 <span class="k">use</span> <span class="w">FindBin</span><span class="sc">;</span> <span class="k">use</span> <span class="w">lib</span> <span class="q">&quot;$FindBin::Bin/../lib&quot;</span><span class="sc">;</span>
44 31 <span class="k">use</span> <span class="w">Getopt::Long</span><span class="sc">;</span>
45 32 <span class="k">use</span> <span class="w">File::Basename</span><span class="sc">;</span>
46 33 <span class="k">use</span> <span class="w">Text::ParseWords</span><span class="sc">;</span>
47 34 <span class="k">use</span> <span class="w">Benchmark</span><span class="sc">;</span>
48 35 <span class="k">use</span> <span class="w">SDFileUtil</span><span class="sc">;</span>
49 36 <span class="k">use</span> <span class="w">FileUtil</span><span class="sc">;</span>
50 37 <span class="k">use</span> <span class="w">TextUtil</span><span class="sc">;</span>
51 38
52 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>
53 40
54 41 <span class="c"># Autoflush STDOUT</span>
55 42 <span class="i">$|</span> = <span class="n">1</span><span class="sc">;</span>
56 43
57 44 <span class="c"># Starting message...</span>
58 45 <span class="i">$ScriptName</span> = <span class="i">basename</span><span class="s">(</span><span class="i">$0</span><span class="s">)</span><span class="sc">;</span>
59 46 <span class="k">print</span> <span class="q">&quot;\n$ScriptName:Starting...\n\n&quot;</span><span class="sc">;</span>
60 47 <span class="i">$StartTime</span> = <span class="w">new</span> <span class="w">Benchmark</span><span class="sc">;</span>
61 48
62 49 <span class="c"># Get the options and setup script...</span>
63 50 <span class="i">SetupScriptUsage</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
64 51 <span class="k">if</span> <span class="s">(</span><span class="i">$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>
65 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>
66 53 <span class="s">}</span>
67 54
68 55 <span class="k">my</span><span class="s">(</span><span class="i">@SDFilesList</span><span class="s">)</span><span class="sc">;</span>
69 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>
70 57
71 58 <span class="c"># Process options...</span>
72 59 <span class="k">print</span> <span class="q">&quot;Processing options...\n&quot;</span><span class="sc">;</span>
73 60 <span class="k">my</span><span class="s">(</span><span class="i">%OptionsInfo</span><span class="s">)</span><span class="sc">;</span>
74 61 <span class="i">ProcessOptions</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
75 62
76 63 <span class="c"># Collect information about SD files...</span>
77 64 <span class="k">print</span> <span class="q">&quot;Checking input SD file(s)...\n&quot;</span><span class="sc">;</span>
78 65 <span class="k">my</span><span class="s">(</span><span class="i">%SDFilesInfo</span><span class="s">)</span><span class="sc">;</span>
79 66 <span class="i">RetrieveSDFilesInfo</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
80 67
81 68 <span class="c"># Generate output files...</span>
82 69 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span>
83 70 <span class="k">if</span> <span class="s">(</span><span class="i">@SDFilesList</span> &gt; <span class="n">1</span><span class="s">)</span> <span class="s">{</span>
84 71 <span class="k">print</span> <span class="q">&quot;\nProcessing SD files...\n&quot;</span><span class="sc">;</span>
85 72 <span class="s">}</span>
86 73 <span class="k">for</span> <span class="i">$FileIndex</span> <span class="s">(</span><span class="n">0</span> .. <span class="i">$#SDFilesList</span><span class="s">)</span> <span class="s">{</span>
87 74 <span class="k">if</span> <span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">FileOkay</span>}[<span class="i">$FileIndex</span>]<span class="s">)</span> <span class="s">{</span>
88 75 <span class="k">print</span> <span class="q">&quot;\nProcessing file $SDFilesList[$FileIndex]...\n&quot;</span><span class="sc">;</span>
89 76 <span class="i">ExtractFromSDFile</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span>
90 77 <span class="s">}</span>
91 78 <span class="s">}</span>
92 79 <span class="k">print</span> <span class="q">&quot;\n$ScriptName:Done...\n\n&quot;</span><span class="sc">;</span>
93 80
94 81 <span class="i">$EndTime</span> = <span class="w">new</span> <span class="w">Benchmark</span><span class="sc">;</span>
95 82 <span class="i">$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>
96 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">$TotalTime</span><span class="s">)</span><span class="cm">,</span> <span class="q">&quot;\n&quot;</span><span class="sc">;</span>
97 84
98 85 <span class="c">###############################################################################</span>
99 86
100 87 <span class="c"># Extract data from a SD file...</span>
101 <a name="ExtractFromSDFile-"></a> 88 <span class="k">sub </span><span class="m">ExtractFromSDFile</span> <span class="s">{</span>
102 89 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
103 90
104 91 <span class="i">OpenInputAndOutputFiles</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span>
105 92
106 93 <span class="j">MODE:</span> <span class="s">{</span>
107 94 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^AllDataFields$/i</span><span class="s">)</span> <span class="s">{</span>
108 95 <span class="i">ExtractAllDataFields</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span>
109 96 <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span>
110 97 <span class="s">}</span>
111 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>
112 99 <span class="i">ExtractCommonDataFields</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span>
113 100 <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span>
114 101 <span class="s">}</span>
115 102 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^DataFields$/i</span><span class="s">)</span> <span class="s">{</span>
116 103 <span class="i">ExtractDataFields</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span>
117 104 <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span>
118 105 <span class="s">}</span>
119 106 <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>
120 107 <span class="i">ExtractDataFieldByList</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span>
121 108 <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span>
122 109 <span class="s">}</span>
123 110 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^DataFieldNotByList$/i</span><span class="s">)</span> <span class="s">{</span>
124 111 <span class="i">ExtractDataFieldNotByList</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span>
125 112 <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span>
126 113 <span class="s">}</span>
127 114 <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>
128 115 <span class="i">ExtractDataFieldsByValue</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span>
129 116 <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span>
130 117 <span class="s">}</span>
131 118 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^DataFieldsByRegex$/i</span><span class="s">)</span> <span class="s">{</span>
132 119 <span class="i">ExtractDataFieldsByRegex</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span>
133 120 <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span>
134 121 <span class="s">}</span>
135 122 <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>
136 123 <span class="i">ExtractRandomCompounds</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span>
137 124 <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span>
138 125 <span class="s">}</span>
139 126 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^MolNames$/i</span><span class="s">)</span> <span class="s">{</span>
140 127 <span class="i">ExtractMolNames</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span>
141 128 <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span>
142 129 <span class="s">}</span>
143 130 <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>
144 131 <span class="i">ExtractRecordNum</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span>
145 132 <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span>
146 133 <span class="s">}</span>
147 134 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^RecordNums$/i</span><span class="s">)</span> <span class="s">{</span>
148 135 <span class="i">ExtractRecordNums</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span>
149 136 <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span>
150 137 <span class="s">}</span>
151 138 <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>
152 139 <span class="i">ExtractRecordRange</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span>
153 140 <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span>
154 141 <span class="s">}</span>
155 142 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^2DCmpdRecords$/i</span><span class="s">)</span> <span class="s">{</span>
156 143 <span class="i">Extract2DCmpdRecords</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span>
157 144 <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span>
158 145 <span class="s">}</span>
159 146 <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>
160 147 <span class="i">Extract3DCmpdRecords</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span>
161 148 <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span>
162 149 <span class="s">}</span>
163 150 <span class="k">die</span> <span class="q">&quot;Error: The value specified, $Options{mode}, for option \&quot;-m --mode\&quot; is not valid. Allowed values: alldatafields, commondatafields, datafields, datafieldsbyvalue, datafieldbylist, datafielduniquebylist, datafieldnotbylist, molnames, randomcmpds, recordnum, recordnums, recordrange, 2dcmpdrecords, 3dcmpdrecords\n&quot;</span><span class="sc">;</span>
164 151 <span class="s">}</span>
165 152
166 153 <span class="i">CloseInputAndOutputFiles</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
167 154 <span class="s">}</span>
168 155
169 156 <span class="c"># Extract all data fields...</span>
170 <a name="ExtractAllDataFields-"></a> 157 <span class="k">sub </span><span class="m">ExtractAllDataFields</span> <span class="s">{</span>
171 158 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
172 159 <span class="k">my</span><span class="s">(</span><span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span>
173 160
174 161 <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">$FileIndex</span>]}<span class="sc">;</span>
175 162 <span class="i">WriteTextFileColLabels</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
176 163
177 164 <span class="k">while</span> <span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>} = <span class="i">ReadCmpdString</span><span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span>
178 165 <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">&quot;\n&quot;</span><span class="cm">,</span> <span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>}<span class="sc">;</span>
179 166 <span class="i">%</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}} = <span class="i">GetCmpdDataHeaderLabelsAndValues</span><span class="s">(</span>\<span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span>
180 167
181 168 <span class="i">SetupDataValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
182 169 <span class="i">WriteTextFileCmpdData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
183 170 <span class="i">WriteSDFileCmpdData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
184 171 <span class="s">}</span>
185 172 <span class="s">}</span>
186 173
187 174 <span class="c"># Extract common data fields...</span>
188 <a name="ExtractCommonDataFields-"></a> 175 <span class="k">sub </span><span class="m">ExtractCommonDataFields</span> <span class="s">{</span>
189 176 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
190 177 <span class="k">my</span><span class="s">(</span><span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span>
191 178
192 179 <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">$FileIndex</span>]}<span class="sc">;</span>
193 180 <span class="i">WriteTextFileColLabels</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
194 181
195 182 <span class="k">while</span> <span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>} = <span class="i">ReadCmpdString</span><span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span>
196 183 <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">&quot;\n&quot;</span><span class="cm">,</span> <span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>}<span class="sc">;</span>
197 184 <span class="i">%</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}} = <span class="i">GetCmpdDataHeaderLabelsAndValues</span><span class="s">(</span>\<span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span>
198 185
199 186 <span class="i">SetupDataValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
200 187 <span class="i">WriteTextFileCmpdData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
201 188 <span class="i">WriteSDFileCmpdData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
202 189 <span class="s">}</span>
203 190 <span class="s">}</span>
204 191
205 192 <span class="c"># Extract specified data fields...</span>
206 <a name="ExtractDataFields-"></a> 193 <span class="k">sub </span><span class="m">ExtractDataFields</span> <span class="s">{</span>
207 194 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
208 195 <span class="k">my</span><span class="s">(</span><span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span>
209 196
210 197 <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>
211 198 <span class="i">WriteTextFileColLabels</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
212 199
213 200 <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>
214 201 <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">&quot;\n&quot;</span><span class="cm">,</span> <span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>}<span class="sc">;</span>
215 202 <span class="i">%</span>{<span class="i">$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>
216 203
217 204 <span class="i">SetupDataValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
218 205 <span class="i">WriteTextFileCmpdData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
219 206 <span class="i">WriteSDFileCmpdData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
220 207 <span class="s">}</span>
221 208 <span class="s">}</span>
222 209
223 210 <span class="c"># Extract data fields using a list...</span>
224 <a name="ExtractDataFieldByList-"></a> 211 <span class="k">sub </span><span class="m">ExtractDataFieldByList</span> <span class="s">{</span>
225 212 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
226 213 <span class="k">my</span><span class="s">(</span><span class="i">$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>
227 214
228 215 <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">$FileIndex</span>]}<span class="sc">;</span>
229 216 <span class="i">WriteTextFileColLabels</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
230 217
231 218 <span class="k">for</span> <span class="i">$Value</span> <span class="s">(</span><span class="k">keys</span> <span class="i">%</span>{<span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldValues</span>}}<span class="s">)</span> <span class="s">{</span>
232 219 <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldValues</span>}{<span class="i">$Value</span>} = <span class="q">&quot;NotFound&quot;</span><span class="sc">;</span>
233 220 <span class="s">}</span>
234 221 <span class="i">$SpecifiedDataFieldValuesFoundCount</span> = <span class="n">0</span><span class="sc">;</span>
235 222 <span class="i">$SpecifiedDataFieldLabel</span> = <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldLabel</span>}<span class="sc">;</span>
236 223
237 224 <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>
238 225 <span class="i">$CmpdNum</span>++<span class="sc">;</span>
239 226
240 227 <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">&quot;\n&quot;</span><span class="cm">,</span> <span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>}<span class="sc">;</span>
241 228 <span class="i">%</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}} = <span class="i">GetCmpdDataHeaderLabelsAndValues</span><span class="s">(</span>\<span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span>
242 229
243 230 <span class="k">if</span> <span class="s">(</span>!<span class="k">exists</span> <span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}{<span class="i">$SpecifiedDataFieldLabel</span>}<span class="s">)</span> <span class="s">{</span>
244 231 <span class="k">next</span> <span class="j">CMPDSTRING</span><span class="sc">;</span>
245 232 <span class="s">}</span>
246 233
247 234 <span class="i">SetupDataValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
248 235
249 236 <span class="i">$SpecifiedDataFieldLabel</span> = <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldLabel</span>}<span class="sc">;</span>
250 237 <span class="i">$CurrentValue</span> = <span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}{<span class="i">$SpecifiedDataFieldLabel</span>}<span class="sc">;</span>
251 238
252 239 <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>
253 240 <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>
254 241 <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>
255 242 <span class="i">$SpecifiedDataFieldValuesFoundCount</span>++<span class="sc">;</span>
256 243 <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldValues</span>}{<span class="i">$CurrentValue</span>} = <span class="q">&quot;Found&quot;</span><span class="sc">;</span>
257 244 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^DataFieldUniqueByList$/i</span><span class="s">)</span> <span class="s">{</span>
258 245 <span class="i">WriteSDFileCmpdString</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
259 246 <span class="i">WriteTextFileCmpdData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
260 247 <span class="s">}</span>
261 248 <span class="s">}</span>
262 249 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^DataFieldByList$/i</span><span class="s">)</span> <span class="s">{</span>
263 250 <span class="i">WriteSDFileCmpdString</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
264 251 <span class="i">WriteTextFileCmpdData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
265 252 <span class="s">}</span>
266 253 <span class="s">}</span>
267 254 <span class="k">if</span> <span class="s">(</span><span class="i">$SpecifiedDataFieldValuesFoundCount</span> &gt;= <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldValuesCount</span>}<span class="s">)</span> <span class="s">{</span>
268 255 <span class="k">last</span> <span class="j">CMPDSTRING</span><span class="sc">;</span>
269 256 <span class="s">}</span>
270 257 <span class="s">}</span>
271 258 <span class="s">}</span>
272 259 <span class="s">}</span>
273 260
274 261 <span class="c"># Extract data field whose values are not on the specified list...</span>
275 <a name="ExtractDataFieldNotByList-"></a> 262 <span class="k">sub </span><span class="m">ExtractDataFieldNotByList</span> <span class="s">{</span>
276 263 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
277 264 <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>
278 265
279 266 <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">$FileIndex</span>]}<span class="sc">;</span>
280 267 <span class="i">WriteTextFileColLabels</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
281 268
282 269 <span class="i">$SpecifiedDataFieldLabel</span> = <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldLabel</span>}<span class="sc">;</span>
283 270
284 271 <span class="j">CMPDSTRING:</span> <span class="k">while</span> <span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>} = <span class="i">ReadCmpdString</span><span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span>
285 272 <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">&quot;\n&quot;</span><span class="cm">,</span> <span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>}<span class="sc">;</span>
286 273 <span class="i">%</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}} = <span class="i">GetCmpdDataHeaderLabelsAndValues</span><span class="s">(</span>\<span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span>
287 274
288 275 <span class="k">if</span> <span class="s">(</span>!<span class="k">exists</span> <span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}{<span class="i">$SpecifiedDataFieldLabel</span>}<span class="s">)</span> <span class="s">{</span>
289 276 <span class="k">next</span> <span class="j">CMPDSTRING</span><span class="sc">;</span>
290 277 <span class="s">}</span>
291 278
292 279 <span class="i">SetupDataValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
293 280
294 281 <span class="i">$CurrentValue</span> = <span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}{<span class="i">$SpecifiedDataFieldLabel</span>}<span class="sc">;</span>
295 282
296 283 <span class="c"># Make sure the current value is not empty and is not only specified list of values...</span>
297 284 <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">$CurrentValue</span>}<span class="s">)</span> <span class="s">{</span>
298 285 <span class="k">next</span> <span class="j">CMPDSTRING</span><span class="sc">;</span>
299 286 <span class="s">}</span>
300 287
301 288 <span class="i">WriteSDFileCmpdString</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
302 289 <span class="i">WriteTextFileCmpdData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
303 290 <span class="s">}</span>
304 291 <span class="s">}</span>
305 292
306 293 <span class="c"># Extract data fields by value...</span>
307 <a name="ExtractDataFieldsByValue-"></a> 294 <span class="k">sub </span><span class="m">ExtractDataFieldsByValue</span> <span class="s">{</span>
308 295 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
309 296 <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>
310 297
311 298 <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">$FileIndex</span>]}<span class="sc">;</span>
312 299 <span class="i">WriteTextFileColLabels</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
313 300
314 301 <span class="j">CMPDSTRING:</span> <span class="k">while</span> <span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>} = <span class="i">ReadCmpdString</span><span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span>
315 302 <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">&quot;\n&quot;</span><span class="cm">,</span> <span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>}<span class="sc">;</span>
316 303 <span class="i">%</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}} = <span class="i">GetCmpdDataHeaderLabelsAndValues</span><span class="s">(</span>\<span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span>
317 304
318 305 <span class="i">SetupDataValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
319 306 <span class="i">$ViolationCount</span> = <span class="n">0</span><span class="sc">;</span>
320 307
321 308 <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>
322 309 <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>
323 310 <span class="i">$CurrentValue</span> = <span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}{<span class="i">$Label</span>}<span class="sc">;</span>
324 311 <span class="i">$SpecifiedCriterion</span> = <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldCriteriaMap</span>}{<span class="i">$Label</span>}<span class="sc">;</span>
325 312 <span class="i">$SpecifiedValue</span> = <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldValuesMap</span>}{<span class="i">$Label</span>}<span class="sc">;</span>
326 313
327 314 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">NumericalComparison</span>}<span class="s">)</span> <span class="s">{</span>
328 315 <span class="j">CRITERION:</span> <span class="s">{</span>
329 316 <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">$ViolationCount</span>++<span class="sc">;</span> <span class="k">last</span> <span class="j">CRITERION</span><span class="sc">;</span> <span class="s">}</span> <span class="s">}</span>
330 317 <span class="k">if</span> <span class="s">(</span><span class="i">$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>
331 318 <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">$ViolationCount</span>++<span class="sc">;</span> <span class="k">last</span> <span class="j">CRITERION</span><span class="sc">;</span> <span class="s">}</span> <span class="s">}</span>
332 319 <span class="i">$Nothing</span> = <span class="n">1</span><span class="sc">;</span>
333 320 <span class="s">}</span>
334 321 <span class="s">}</span>
335 322 <span class="k">else</span> <span class="s">{</span>
336 323 <span class="j">CRITERION:</span> <span class="s">{</span>
337 324 <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">$ViolationCount</span>++<span class="sc">;</span> <span class="k">last</span> <span class="j">CRITERION</span><span class="sc">;</span> <span class="s">}</span> <span class="s">}</span>
338 325 <span class="k">if</span> <span class="s">(</span><span class="i">$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>
339 326 <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">$ViolationCount</span>++<span class="sc">;</span> <span class="k">last</span> <span class="j">CRITERION</span><span class="sc">;</span> <span class="s">}</span> <span class="s">}</span>
340 327 <span class="i">$Nothing</span> = <span class="n">1</span><span class="sc">;</span>
341 328 <span class="s">}</span>
342 329 <span class="s">}</span>
343 330 <span class="s">}</span>
344 331 <span class="s">}</span>
345 332 <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>
346 333 <span class="i">WriteSDFileCmpdString</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
347 334 <span class="i">WriteTextFileCmpdData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
348 335 <span class="s">}</span>
349 336 <span class="s">}</span>
350 337 <span class="s">}</span>
351 338
352 339 <span class="c"># Extract data fields by value using regular expression match...</span>
353 <a name="ExtractDataFieldsByRegex-"></a> 340 <span class="k">sub </span><span class="m">ExtractDataFieldsByRegex</span> <span class="s">{</span>
354 341 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
355 342 <span class="k">my</span><span class="s">(</span><span class="i">$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">$Nothing</span><span class="cm">,</span> <span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span>
356 343
357 344 <span class="i">@</span>{<span class="i">$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>
358 345 <span class="i">WriteTextFileColLabels</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
359 346
360 347 <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>
361 348 <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">&quot;\n&quot;</span><span class="cm">,</span> <span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>}<span class="sc">;</span>
362 349 <span class="i">%</span>{<span class="i">$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>
363 350
364 351 <span class="i">SetupDataValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
365 352 <span class="i">$ViolationCount</span> = <span class="n">0</span><span class="sc">;</span>
366 353
367 354 <span class="k">for</span> <span class="i">$Label</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldLabels</span>}}<span class="s">)</span> <span class="s">{</span>
368 355 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}{<span class="i">$Label</span>}<span class="s">)</span> <span class="s">{</span>
369 356 <span class="i">$CurrentValue</span> = <span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}{<span class="i">$Label</span>}<span class="sc">;</span>
370 357 <span class="i">$SpecifiedRegexCriterion</span> = <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldRegexCriteriaMap</span>}{<span class="i">$Label</span>}<span class="sc">;</span>
371 358 <span class="i">$SpecifiedRegex</span> = <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldRegexMap</span>}{<span class="i">$Label</span>}<span class="sc">;</span>
372 359
373 360 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">RegexIgnoreCase</span>}<span class="s">)</span> <span class="s">{</span>
374 361 <span class="j">CRITERION:</span> <span class="s">{</span>
375 362 <span class="k">if</span> <span class="s">(</span><span class="i">$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>
376 363 <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">$ViolationCount</span>++<span class="sc">;</span> <span class="k">last</span> <span class="j">CRITERION</span><span class="sc">;</span> <span class="s">}</span> <span class="s">}</span>
377 364 <span class="i">$Nothing</span> = <span class="n">1</span><span class="sc">;</span>
378 365 <span class="s">}</span>
379 366 <span class="s">}</span>
380 367 <span class="k">else</span> <span class="s">{</span>
381 368 <span class="j">CRITERION:</span> <span class="s">{</span>
382 369 <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">$ViolationCount</span>++<span class="sc">;</span> <span class="k">last</span> <span class="j">CRITERION</span><span class="sc">;</span> <span class="s">}</span> <span class="s">}</span>
383 370 <span class="k">if</span> <span class="s">(</span><span class="i">$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>
384 371 <span class="i">$Nothing</span> = <span class="n">1</span><span class="sc">;</span>
385 372 <span class="s">}</span>
386 373 <span class="s">}</span>
387 374 <span class="s">}</span>
388 375 <span class="s">}</span>
389 376 <span class="k">if</span> <span class="s">(</span><span class="i">$ViolationCount</span> &lt;= <span class="i">$OptionsInfo</span>{<span class="w">Violations</span>}<span class="s">)</span> <span class="s">{</span>
390 377 <span class="i">WriteSDFileCmpdString</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
391 378 <span class="i">WriteTextFileCmpdData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
392 379 <span class="s">}</span>
393 380 <span class="s">}</span>
394 381 <span class="s">}</span>
395 382
396 383 <span class="c"># Extract random compounds...</span>
397 <a name="ExtractRandomCompounds-"></a> 384 <span class="k">sub </span><span class="m">ExtractRandomCompounds</span> <span class="s">{</span>
398 385 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
399 386 <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>
400 387
401 388 <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">$FileIndex</span>]}<span class="sc">;</span>
402 389 <span class="i">WriteTextFileColLabels</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
403 390
404 391 <span class="i">$CmpdCount</span> = <span class="i">$SDFilesInfo</span>{<span class="w">CmpdCount</span>}[<span class="i">$FileIndex</span>]<span class="sc">;</span>
405 392 <span class="k">srand</span><span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Seed</span>}<span class="s">)</span><span class="sc">;</span>
406 393 <span class="i">$RandomCycleCount</span> = <span class="n">0</span><span class="sc">;</span>
407 394
408 395 <span class="i">%RandomCmpdIndexMap</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
409 396 <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>
410 397 <span class="i">$RandomCycleCount</span>++<span class="sc">;</span>
411 398 <span class="i">$RandomIndex</span> = <span class="k">int</span> <span class="s">(</span><span class="k">rand</span> <span class="i">$CmpdCount</span><span class="s">)</span> + <span class="n">1</span><span class="sc">;</span>
412 399 <span class="i">$RandomCmpdIndexMap</span>{<span class="i">$RandomIndex</span>} = <span class="i">$RandomIndex</span><span class="sc">;</span>
413 400 <span class="s">}</span>
414 401
415 402 <span class="i">$CmpdNum</span> = <span class="n">0</span><span class="sc">;</span>
416 403 <span class="j">CMPDSTRING:</span> <span class="k">while</span> <span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>} = <span class="i">ReadCmpdString</span><span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span>
417 404 <span class="i">$CmpdNum</span>++<span class="sc">;</span>
418 405 <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>
419 406 <span class="k">next</span> <span class="j">CMPDSTRING</span><span class="sc">;</span>
420 407 <span class="s">}</span>
421 408
422 409 <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">&quot;\n&quot;</span><span class="cm">,</span> <span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>}<span class="sc">;</span>
423 410
424 411 <span class="i">WriteSDFileCmpdString</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
425 412
426 413 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">OutputTextFile</span>}<span class="s">)</span> <span class="s">{</span>
427 414 <span class="i">%</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}} = <span class="i">GetCmpdDataHeaderLabelsAndValues</span><span class="s">(</span>\<span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span>
428 415 <span class="i">SetupDataValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
429 416 <span class="i">WriteTextFileCmpdData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
430 417 <span class="s">}</span>
431 418 <span class="s">}</span>
432 419 <span class="s">}</span>
433 420
434 421 <span class="c"># Extract mol names...</span>
435 <a name="ExtractMolNames-"></a> 422 <span class="k">sub </span><span class="m">ExtractMolNames</span> <span class="s">{</span>
436 423 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
437 424 <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>
438 425
439 426 <span class="k">push</span> <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataLabels</span>}}<span class="cm">,</span> <span class="q">&quot;MolName&quot;</span><span class="sc">;</span>
440 427 <span class="i">WriteTextFileColLabels</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
441 428
442 429 <span class="i">$NewTextFileRef</span> = <span class="i">$SDFilesInfo</span>{<span class="w">NewTextFileRef</span>}<span class="sc">;</span>
443 430 <span class="k">while</span> <span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>} = <span class="i">ReadCmpdString</span><span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span>
444 431 <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">&quot;\n&quot;</span><span class="cm">,</span> <span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>}<span class="sc">;</span>
445 432 <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">$OptionsInfo</span>{<span class="w">OutQuote</span>}<span class="s">)</span><span class="sc">;</span>
446 433 <span class="k">print</span> <span class="i">$NewTextFileRef</span> <span class="q">&quot;$MolName\n&quot;</span><span class="sc">;</span>
447 434 <span class="s">}</span>
448 435 <span class="s">}</span>
449 436
450 437 <span class="c"># Extract a specific compound record...</span>
451 <a name="ExtractRecordNum-"></a> 438 <span class="k">sub </span><span class="m">ExtractRecordNum</span> <span class="s">{</span>
452 439 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
453 440 <span class="k">my</span><span class="s">(</span><span class="i">$CmpdNum</span><span class="cm">,</span> <span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span>
454 441
455 442 <span class="i">@</span>{<span class="i">$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>
456 443 <span class="i">WriteTextFileColLabels</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
457 444
458 445 <span class="i">$CmpdNum</span> = <span class="n">0</span><span class="sc">;</span>
459 446
460 447 <span class="j">CMPDSTRING:</span> <span class="k">while</span> <span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>} = <span class="i">ReadCmpdString</span><span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span>
461 448 <span class="i">$CmpdNum</span>++<span class="sc">;</span>
462 449 <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>
463 450 <span class="k">next</span> <span class="j">CMPDSTRING</span><span class="sc">;</span>
464 451 <span class="s">}</span>
465 452
466 453 <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">&quot;\n&quot;</span><span class="cm">,</span> <span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>}<span class="sc">;</span>
467 454 <span class="i">WriteSDFileCmpdString</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
468 455
469 456 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">OutputTextFile</span>}<span class="s">)</span> <span class="s">{</span>
470 457 <span class="i">%</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}} = <span class="i">GetCmpdDataHeaderLabelsAndValues</span><span class="s">(</span>\<span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span>
471 458 <span class="i">SetupDataValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
472 459 <span class="i">WriteTextFileCmpdData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
473 460 <span class="s">}</span>
474 461 <span class="k">last</span> <span class="j">CMPDSTRING</span><span class="sc">;</span>
475 462 <span class="s">}</span>
476 463 <span class="s">}</span>
477 464
478 465 <span class="c"># Extract a specific compound records...</span>
479 <a name="ExtractRecordNums-"></a> 466 <span class="k">sub </span><span class="m">ExtractRecordNums</span> <span class="s">{</span>
480 467 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
481 468 <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>
482 469
483 470 <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">$FileIndex</span>]}<span class="sc">;</span>
484 471 <span class="i">WriteTextFileColLabels</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
485 472
486 473 <span class="i">$CmpdNum</span> = <span class="n">0</span><span class="sc">;</span>
487 474 <span class="i">$CmpdCount</span> = <span class="n">0</span><span class="sc">;</span>
488 475
489 476 <span class="j">CMPDSTRING:</span> <span class="k">while</span> <span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>} = <span class="i">ReadCmpdString</span><span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span>
490 477 <span class="i">$CmpdNum</span>++<span class="sc">;</span>
491 478
492 479 <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>
493 480 <span class="i">$CmpdCount</span>++<span class="sc">;</span>
494 481 <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">&quot;\n&quot;</span><span class="cm">,</span> <span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>}<span class="sc">;</span>
495 482
496 483 <span class="i">WriteSDFileCmpdString</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
497 484
498 485 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">OutputTextFile</span>}<span class="s">)</span> <span class="s">{</span>
499 486 <span class="i">%</span>{<span class="i">$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>
500 487 <span class="i">SetupDataValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
501 488 <span class="i">WriteTextFileCmpdData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
502 489 <span class="s">}</span>
503 490 <span class="s">}</span>
504 491 <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>
505 492 <span class="k">last</span> <span class="j">CMPDSTRING</span><span class="sc">;</span>
506 493 <span class="s">}</span>
507 494 <span class="s">}</span>
508 495 <span class="s">}</span>
509 496
510 497
511 498 <span class="c"># Extract compounds in a specific record range...</span>
512 <a name="ExtractRecordRange-"></a> 499 <span class="k">sub </span><span class="m">ExtractRecordRange</span> <span class="s">{</span>
513 500 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
514 501 <span class="k">my</span><span class="s">(</span><span class="i">$CmpdNum</span><span class="cm">,</span> <span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span>
515 502
516 503 <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">$FileIndex</span>]}<span class="sc">;</span>
517 504 <span class="i">WriteTextFileColLabels</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
518 505
519 506 <span class="i">$CmpdNum</span> = <span class="n">0</span><span class="sc">;</span>
520 507 <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>
521 508 <span class="i">$CmpdNum</span>++<span class="sc">;</span>
522 509
523 510 <span class="k">if</span> <span class="s">(</span><span class="i">$CmpdNum</span> &gt;= <span class="i">$OptionsInfo</span>{<span class="w">StartRecordNum</span>} &amp;&amp; <span class="i">$CmpdNum</span> &lt;= <span class="i">$OptionsInfo</span>{<span class="w">EndRecordNum</span>}<span class="s">)</span> <span class="s">{</span>
524 511 <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">&quot;\n&quot;</span><span class="cm">,</span> <span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>}<span class="sc">;</span>
525 512
526 513 <span class="i">WriteSDFileCmpdString</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
527 514
528 515 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">OutputTextFile</span>}<span class="s">)</span> <span class="s">{</span>
529 516 <span class="i">%</span>{<span class="i">$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>
530 517 <span class="i">SetupDataValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
531 518 <span class="i">WriteTextFileCmpdData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
532 519 <span class="s">}</span>
533 520 <span class="s">}</span>
534 521 <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>
535 522 <span class="k">last</span> <span class="j">CMPDSTRING</span><span class="sc">;</span>
536 523 <span class="s">}</span>
537 524 <span class="s">}</span>
538 525 <span class="s">}</span>
539 526
540 527 <span class="c"># Extract 2D compound records...</span>
541 <a name="Extract2DCmpdRecords-"></a> 528 <span class="k">sub </span><span class="m">Extract2DCmpdRecords</span> <span class="s">{</span>
542 529 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
543 530 <span class="k">my</span><span class="s">(</span><span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span>
544 531
545 532 <span class="i">@</span>{<span class="i">$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>
546 533 <span class="i">WriteTextFileColLabels</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
547 534
548 535
549 536 <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>
550 537 <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">&quot;\n&quot;</span><span class="cm">,</span> <span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>}<span class="sc">;</span>
551 538 <span class="k">if</span> <span class="s">(</span>!<span class="i">IsCmpd2D</span><span class="s">(</span>\<span class="i">@CmpdLines</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
552 539 <span class="k">next</span> <span class="j">CMPDSTRING</span><span class="sc">;</span>
553 540 <span class="s">}</span>
554 541
555 542 <span class="i">WriteSDFileCmpdString</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
556 543
557 544 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">OutputTextFile</span>}<span class="s">)</span> <span class="s">{</span>
558 545 <span class="i">%</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataFieldValues</span>}} = <span class="i">GetCmpdDataHeaderLabelsAndValues</span><span class="s">(</span>\<span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span>
559 546 <span class="i">SetupDataValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
560 547 <span class="i">WriteTextFileCmpdData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
561 548 <span class="s">}</span>
562 549 <span class="s">}</span>
563 550 <span class="s">}</span>
564 551
565 552 <span class="c"># Extract 3D compound records...</span>
566 <a name="Extract3DCmpdRecords-"></a> 553 <span class="k">sub </span><span class="m">Extract3DCmpdRecords</span> <span class="s">{</span>
567 554 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
568 555 <span class="k">my</span><span class="s">(</span><span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span>
569 556
570 557 <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">$FileIndex</span>]}<span class="sc">;</span>
571 558 <span class="i">WriteTextFileColLabels</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
572 559
573 560
574 561 <span class="j">CMPDSTRING:</span> <span class="k">while</span> <span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>} = <span class="i">ReadCmpdString</span><span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span>
575 562 <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">&quot;\n&quot;</span><span class="cm">,</span> <span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>}<span class="sc">;</span>
576 563 <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>
577 564 <span class="k">next</span> <span class="j">CMPDSTRING</span><span class="sc">;</span>
578 565 <span class="s">}</span>
579 566
580 567 <span class="i">WriteSDFileCmpdString</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
581 568
582 569 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">OutputTextFile</span>}<span class="s">)</span> <span class="s">{</span>
583 570 <span class="i">%</span>{<span class="i">$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>
584 571 <span class="i">SetupDataValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
585 572 <span class="i">WriteTextFileCmpdData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
586 573 <span class="s">}</span>
587 574 <span class="s">}</span>
588 575 <span class="s">}</span>
589 576
590 577
591 578 <span class="c"># Open input and output files...</span>
592 <a name="OpenInputAndOutputFiles-"></a> 579 <span class="k">sub </span><span class="m">OpenInputAndOutputFiles</span> <span class="s">{</span>
593 580 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
594 581
595 582 <span class="i">$SDFilesInfo</span>{<span class="w">NewTextFileRef</span>} = <span class="k">undef</span><span class="sc">;</span>
596 583 <span class="i">$SDFilesInfo</span>{<span class="w">NewSDFileRef</span>} = <span class="k">undef</span><span class="sc">;</span>
597 584
598 585 <span class="k">if</span> <span class="s">(</span><span class="i">$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>
599 586 <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>
600 587 <span class="s">}</span>
601 588 <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>
602 589 <span class="k">print</span> <span class="q">&quot;Generating file $SDFilesInfo{NewSDFileName}[$FileIndex]...\n&quot;</span><span class="sc">;</span>
603 590 <span class="s">}</span>
604 591 <span class="k">else</span> <span class="s">{</span>
605 592 <span class="k">print</span> <span class="q">&quot;Generating file $SDFilesInfo{NewTextFileName}[$FileIndex]...\n&quot;</span><span class="sc">;</span>
606 593 <span class="s">}</span>
607 594
608 595 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">OutputSDFile</span>}<span class="s">)</span> <span class="s">{</span>
609 596 <span class="k">open</span> <span class="w">NEWSDFILE</span><span class="cm">,</span> <span class="q">&quot;&gt;$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]: $! \n&quot;</span><span class="sc">;</span>
610 597 <span class="i">$SDFilesInfo</span>{<span class="w">NewSDFileRef</span>} = \<span class="i">*NEWSDFILE</span><span class="sc">;</span>
611 598 <span class="s">}</span>
612 599 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">OutputTextFile</span>}<span class="s">)</span> <span class="s">{</span>
613 600 <span class="k">open</span> <span class="w">NEWTEXTFILE</span><span class="cm">,</span> <span class="q">&quot;&gt;$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]: $! \n&quot;</span><span class="sc">;</span>
614 601 <span class="i">$SDFilesInfo</span>{<span class="w">NewTextFileRef</span>} = \<span class="i">*NEWTEXTFILE</span><span class="sc">;</span>
615 602 <span class="s">}</span>
616 603
617 604 <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]: $! \n&quot;</span><span class="sc">;</span>
618 605 <span class="i">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>} = \<span class="i">*SDFILE</span><span class="sc">;</span>
619 606
620 607 <span class="s">}</span>
621 608
622 609 <span class="c"># Close open input and output files...</span>
623 <a name="CloseInputAndOutputFiles-"></a> 610 <span class="k">sub </span><span class="m">CloseInputAndOutputFiles</span> <span class="s">{</span>
624 611 <span class="k">if</span> <span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">NewSDFileRef</span>}<span class="s">)</span> <span class="s">{</span>
625 612 <span class="k">close</span> <span class="i">$SDFilesInfo</span>{<span class="w">NewSDFileRef</span>}<span class="sc">;</span>
626 613 <span class="s">}</span>
627 614 <span class="k">if</span> <span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">NewTextFileRef</span>}<span class="s">)</span> <span class="s">{</span>
628 615 <span class="k">close</span> <span class="i">$SDFilesInfo</span>{<span class="w">NewTextFileRef</span>}<span class="sc">;</span>
629 616 <span class="s">}</span>
630 617
631 618 <span class="k">if</span> <span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>}<span class="s">)</span> <span class="s">{</span>
632 619 <span class="k">close</span> <span class="i">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>}<span class="sc">;</span>
633 620 <span class="s">}</span>
634 621
635 622 <span class="i">$SDFilesInfo</span>{<span class="w">NewTextFileRef</span>} = <span class="k">undef</span><span class="sc">;</span>
636 623 <span class="i">$SDFilesInfo</span>{<span class="w">NewSDFileRef</span>} = <span class="k">undef</span><span class="sc">;</span>
637 624 <span class="i">$SDFilesInfo</span>{<span class="w">InputSDFileRef</span>} = <span class="k">undef</span><span class="sc">;</span>
638 625 <span class="s">}</span>
639 626
640 627 <span class="c"># Write out column labels for text file...</span>
641 <a name="WriteTextFileColLabels-"></a> 628 <span class="k">sub </span><span class="m">WriteTextFileColLabels</span> <span class="s">{</span>
642 629 <span class="k">my</span><span class="s">(</span><span class="i">$ColLabelsLine</span><span class="cm">,</span> <span class="i">$NewTextFileRef</span><span class="s">)</span><span class="sc">;</span>
643 630
644 631 <span class="k">if</span> <span class="s">(</span>!<span class="i">$OptionsInfo</span>{<span class="w">OutputTextFile</span>}<span class="s">)</span> <span class="s">{</span>
645 632 <span class="k">return</span><span class="sc">;</span>
646 633 <span class="s">}</span>
647 634 <span class="i">$NewTextFileRef</span> = <span class="i">$SDFilesInfo</span>{<span class="w">NewTextFileRef</span>}<span class="sc">;</span>
648 635
649 636 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">OutputStrDataString</span>}<span class="s">)</span> <span class="s">{</span>
650 637 <span class="c"># Append structure data string label...</span>
651 638 <span class="k">my</span><span class="s">(</span><span class="i">@DataLabels</span><span class="s">)</span><span class="sc">;</span>
652 639
653 640 <span class="i">@DataLabels</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
654 641 <span class="k">push</span> <span class="i">@DataLabels</span><span class="cm">,</span> <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">DataLabels</span>}}<span class="sc">;</span>
655 642 <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>
656 643
657 644 <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">$OptionsInfo</span>{<span class="w">OutQuote</span>}<span class="s">)</span><span class="sc">;</span>
658 645 <span class="s">}</span>
659 646 <span class="k">else</span> <span class="s">{</span>
660 647 <span class="i">$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">$OptionsInfo</span>{<span class="w">OutQuote</span>}<span class="s">)</span><span class="sc">;</span>
661 648 <span class="s">}</span>
662 649 <span class="k">print</span> <span class="i">$NewTextFileRef</span> <span class="q">&quot;$ColLabelsLine\n&quot;</span><span class="sc">;</span>
663 650 <span class="s">}</span>
664 651
665 652 <span class="c"># Setup values for data fields...</span>
666 <a name="SetupDataValues-"></a> 653 <span class="k">sub </span><span class="m">SetupDataValues</span> <span class="s">{</span>
667 654 <span class="i">@</span>{<span class="i">$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">$SDFilesInfo</span>{<span class="w">DataLabels</span>}}<span class="sc">;</span>
668 655 <span class="s">}</span>
669 656
670 657 <span class="c"># Write out structure data and specific data fields to SD file...</span>
671 <a name="WriteSDFileCmpdData-"></a> 658 <span class="k">sub </span><span class="m">WriteSDFileCmpdData</span> <span class="s">{</span>
672 659 <span class="k">my</span><span class="s">(</span><span class="i">$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>
673 660
674 661 <span class="k">if</span> <span class="s">(</span>!<span class="i">$OptionsInfo</span>{<span class="w">OutputSDFile</span>}<span class="s">)</span> <span class="s">{</span>
675 662 <span class="k">return</span><span class="sc">;</span>
676 663 <span class="s">}</span>
677 664
678 665 <span class="i">$NewSDFileRef</span> = <span class="i">$SDFilesInfo</span>{<span class="w">NewSDFileRef</span>}<span class="sc">;</span>
679 666
680 667 <span class="s">(</span><span class="i">$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">$SDFilesInfo</span>{<span class="w">CmpdString</span>}<span class="sc">;</span>
681 668 <span class="i">$MolString</span> .= <span class="q">&quot;M END&quot;</span><span class="sc">;</span>
682 669 <span class="k">print</span> <span class="i">$NewSDFileRef</span> <span class="q">&quot;$MolString\n&quot;</span><span class="sc">;</span>
683 670
684 671 <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">$SDFilesInfo</span>{<span class="w">DataLabels</span>}}<span class="s">)</span> <span class="s">{</span>
685 672 <span class="k">print</span> <span class="i">$NewSDFileRef</span> <span class="q">&quot;&gt; &lt;$SDFilesInfo{DataLabels}[$Count]&gt;\n$SDFilesInfo{DataValues}[$Count]\n\n&quot;</span><span class="sc">;</span>
686 673 <span class="s">}</span>
687 674 <span class="k">print</span> <span class="i">$NewSDFileRef</span> <span class="q">&quot;\$\$\$\$\n&quot;</span><span class="sc">;</span>
688 675 <span class="s">}</span>
689 676
690 677 <span class="c"># Write out compound string...</span>
691 <a name="WriteSDFileCmpdString-"></a> 678 <span class="k">sub </span><span class="m">WriteSDFileCmpdString</span> <span class="s">{</span>
692 679 <span class="k">my</span><span class="s">(</span><span class="i">$NewSDFileRef</span><span class="s">)</span><span class="sc">;</span>
693 680
694 681 <span class="k">if</span> <span class="s">(</span>!<span class="i">$OptionsInfo</span>{<span class="w">OutputSDFile</span>}<span class="s">)</span> <span class="s">{</span>
695 682 <span class="k">return</span><span class="sc">;</span>
696 683 <span class="s">}</span>
697 684
698 685 <span class="i">$NewSDFileRef</span> = <span class="i">$SDFilesInfo</span>{<span class="w">NewSDFileRef</span>}<span class="sc">;</span>
699 686 <span class="k">print</span> <span class="i">$NewSDFileRef</span> <span class="q">&quot;$SDFilesInfo{CmpdString}\n&quot;</span><span class="sc">;</span>
700 687 <span class="s">}</span>
701 688
702 689 <span class="c"># Write out data for text file...</span>
703 <a name="WriteTextFileCmpdData-"></a> 690 <span class="k">sub </span><span class="m">WriteTextFileCmpdData</span> <span class="s">{</span>
704 691 <span class="k">my</span><span class="s">(</span><span class="i">$DataValuesLine</span><span class="cm">,</span> <span class="i">$NewTextFileRef</span><span class="s">)</span><span class="sc">;</span>
705 692
706 693 <span class="k">if</span> <span class="s">(</span>!<span class="i">$OptionsInfo</span>{<span class="w">OutputTextFile</span>}<span class="s">)</span> <span class="s">{</span>
707 694 <span class="k">return</span><span class="sc">;</span>
708 695 <span class="s">}</span>
709 696
710 697 <span class="i">$NewTextFileRef</span> = <span class="i">$SDFilesInfo</span>{<span class="w">NewTextFileRef</span>}<span class="sc">;</span>
711 698 <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>
712 699
713 700 <span class="c"># Handle multiple lines data values for data fields by joining &#39;em using semicolons...</span>
714 701 <span class="k">if</span> <span class="s">(</span><span class="i">$DataValuesLine</span> =~ <span class="q">/\n/</span><span class="s">)</span> <span class="s">{</span>
715 702 <span class="i">$DataValuesLine</span> =~ <span class="q">s/\n/;/g</span><span class="sc">;</span>
716 703 <span class="s">}</span>
717 704
718 705 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">OutputStrDataString</span>}<span class="s">)</span> <span class="s">{</span>
719 706 <span class="c"># Append structure data string...</span>
720 707 <span class="k">my</span><span class="s">(</span><span class="i">$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">$StrDataStringDelimiter</span><span class="s">)</span><span class="sc">;</span>
721 708
722 709 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">StrDataStringWithFields</span>}<span class="s">)</span> <span class="s">{</span>
723 710 <span class="i">$StrDataString</span> = <span class="i">$SDFilesInfo</span>{<span class="w">CmpdString</span>}<span class="sc">;</span>
724 711 <span class="s">}</span>
725 712 <span class="k">else</span> <span class="s">{</span>
726 713 <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>
727 714 <span class="i">$StrDataString</span> .= <span class="q">&quot;M END&quot;</span><span class="sc">;</span>
728 715 <span class="s">}</span>
729 716 <span class="i">$StrDataStringDelimiter</span> = <span class="i">$OptionsInfo</span>{<span class="w">StrDataStringDelimiter</span>}<span class="sc">;</span>
730 717 <span class="i">$StrDataString</span> =~ <span class="q">s/\n/$StrDataStringDelimiter/g</span><span class="sc">;</span>
731 718
732 719 <span class="i">$OutDelim</span> = <span class="i">$OptionsInfo</span>{<span class="w">OutDelim</span>}<span class="sc">;</span>
733 720 <span class="i">$OutQuoteValue</span> = <span class="i">$OptionsInfo</span>{<span class="w">OutQuote</span>} ? <span class="q">&quot;\&quot;&quot;</span> <span class="co">:</span> <span class="q">&quot;&quot;</span><span class="sc">;</span>
734 721
735 722 <span class="k">print</span> <span class="i">$NewTextFileRef</span> <span class="q">&quot;$DataValuesLine${OutDelim}${OutQuoteValue}${StrDataString}${OutQuoteValue}\n&quot;</span><span class="sc">;</span>
736 723 <span class="s">}</span>
737 724 <span class="k">else</span> <span class="s">{</span>
738 725 <span class="k">print</span> <span class="i">$NewTextFileRef</span> <span class="q">&quot;$DataValuesLine\n&quot;</span><span class="sc">;</span>
739 726 <span class="s">}</span>
740 727 <span class="s">}</span>
741 728
742 729 <span class="c"># Retrieve information about input SD files...</span>
743 <a name="RetrieveSDFilesInfo-"></a> 730 <span class="k">sub </span><span class="m">RetrieveSDFilesInfo</span> <span class="s">{</span>
744 731 <span class="k">my</span><span class="s">(</span><span class="i">$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>
745 732
746 733 <span class="i">%SDFilesInfo</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
747 734
748 735 <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">FileOkay</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
749 736 <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">CmpdCount</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
750 737 <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">NewTextFileName</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
751 738 <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">NewSDFileName</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
752 739
753 740 <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">AllDataFieldLabels</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
754 741 <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">CommonDataFieldLabels</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
755 742
756 743 <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>
757 744 <span class="i">$SDFile</span> = <span class="i">$SDFilesList</span>[<span class="i">$Index</span>]<span class="sc">;</span>
758 745
759 746 <span class="i">$SDFilesInfo</span>{<span class="w">FileOkay</span>}[<span class="i">$Index</span>] = <span class="n">0</span><span class="sc">;</span>
760 747
761 748 <span class="i">$SDFilesInfo</span>{<span class="w">CmpdCount</span>}[<span class="i">$Index</span>] = <span class="n">0</span><span class="sc">;</span>
762 749 <span class="i">$SDFilesInfo</span>{<span class="w">NewTextFileName</span>}[<span class="i">$Index</span>] = <span class="q">&quot;&quot;</span><span class="sc">;</span>
763 750 <span class="i">$SDFilesInfo</span>{<span class="w">NewSDFileName</span>}[<span class="i">$Index</span>] = <span class="q">&quot;&quot;</span><span class="sc">;</span>
764 751
765 752 <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">AllDataFieldLabels</span>}[<span class="i">$Index</span>]} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
766 753 <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">CommonDataFieldLabels</span>}[<span class="i">$Index</span>]} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
767 754
768 755 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="k">-e</span> <span class="i">$SDFile</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
769 756 <span class="k">warn</span> <span class="q">&quot;Warning: Ignoring file $SDFile: It doesn&#39;t exist\n&quot;</span><span class="sc">;</span>
770 757 <span class="k">next</span> <span class="j">FILELIST</span><span class="sc">;</span>
771 758 <span class="s">}</span>
772 759
773 760 <span class="k">if</span> <span class="s">(</span>!<span class="i">CheckFileType</span><span class="s">(</span><span class="i">$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>
774 761 <span class="k">warn</span> <span class="q">&quot;Warning: Ignoring file $SDFile: It&#39;s not a SD file\n&quot;</span><span class="sc">;</span>
775 762 <span class="k">next</span> <span class="j">FILELIST</span><span class="sc">;</span>
776 763 <span class="s">}</span>
777 764
778 765 <span class="c"># Generate appropriate name for the new output file.</span>
779 766 <span class="i">$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>
780 767 <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>
781 768 <span class="i">$NewFileName</span> = <span class="i">$FileName</span><span class="sc">;</span>
782 769 <span class="i">$NewFileName</span> = <span class="i">$FileName</span> . <span class="i">$OptionsInfo</span>{<span class="w">FileNameMode</span>}<span class="sc">;</span>
783 770 <span class="k">if</span> <span class="s">(</span><span class="i">$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>
784 771 <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>
785 772 <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>
786 773 <span class="i">$NewFileName</span> = <span class="i">$RootFileName</span><span class="sc">;</span>
787 774 <span class="s">}</span>
788 775 <span class="k">else</span> <span class="s">{</span>
789 776 <span class="i">$NewFileName</span> = <span class="i">$OptionsInfo</span>{<span class="w">OutFileRoot</span>}<span class="sc">;</span>
790 777 <span class="s">}</span>
791 778 <span class="s">}</span>
792 779 <span class="i">$NewSDFileName</span> = <span class="i">$NewFileName</span> . <span class="q">&quot;.$OptionsInfo{SDFileExt}&quot;</span><span class="sc">;</span>
793 780 <span class="i">$NewTextFileName</span> = <span class="i">$NewFileName</span> . <span class="q">&quot;.$OptionsInfo{TextFileExt}&quot;</span><span class="sc">;</span>
794 781
795 782 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">OutputSDFile</span>}<span class="s">)</span> <span class="s">{</span>
796 783 <span class="k">if</span> <span class="s">(</span><span class="k">lc</span><span class="s">(</span><span class="i">$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>
797 784 <span class="k">warn</span> <span class="q">&quot;Warning: Ignoring input file $SDFile: Same output, $NewSDFileName, and input file names.\n&quot;</span><span class="sc">;</span>
798 785 <span class="k">print</span> <span class="q">&quot;Specify a different name using \&quot;-r --root\&quot; option or use default name.\n&quot;</span><span class="sc">;</span>
799 786 <span class="k">next</span> <span class="j">FILELIST</span><span class="sc">;</span>
800 787 <span class="s">}</span>
801 788 <span class="s">}</span>
802 789
803 790 <span class="k">if</span> <span class="s">(</span>!<span class="i">$OptionsInfo</span>{<span class="w">Overwrite</span>}<span class="s">)</span> <span class="s">{</span>
804 791 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">OutputSDFile</span>}<span class="s">)</span> <span class="s">{</span>
805 792 <span class="k">if</span> <span class="s">(</span><span class="k">-e</span> <span class="i">$NewSDFileName</span><span class="s">)</span> <span class="s">{</span>
806 793 <span class="k">warn</span> <span class="q">&quot;Warning: Ignoring file $SDFile: New file, $NewSDFileName, already exists\n&quot;</span><span class="sc">;</span>
807 794 <span class="k">next</span> <span class="j">FILELIST</span><span class="sc">;</span>
808 795 <span class="s">}</span>
809 796 <span class="s">}</span>
810 797 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">OutputTextFile</span>}<span class="s">)</span> <span class="s">{</span>
811 798 <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>
812 799 <span class="k">warn</span> <span class="q">&quot;Warning: Ignoring file $SDFile: New file, $NewTextFileName, already exists\n&quot;</span><span class="sc">;</span>
813 800 <span class="k">next</span> <span class="j">FILELIST</span><span class="sc">;</span>
814 801 <span class="s">}</span>
815 802 <span class="s">}</span>
816 803 <span class="s">}</span>
817 804
818 805 <span class="k">if</span> <span class="s">(</span>!<span class="k">open</span> <span class="w">SDFILE</span><span class="cm">,</span> <span class="q">&quot;$SDFile&quot;</span><span class="s">)</span> <span class="s">{</span>
819 806 <span class="k">warn</span> <span class="q">&quot;Warning: Ignoring file $SDFile: Couldn&#39;t open it: $! \n&quot;</span><span class="sc">;</span>
820 807 <span class="k">next</span> <span class="j">FILELIST</span><span class="sc">;</span>
821 808 <span class="s">}</span>
822 809
823 810 <span class="k">my</span><span class="s">(</span><span class="i">$CountCmpds</span><span class="cm">,</span> <span class="i">$CollectDataFields</span><span class="s">)</span><span class="sc">;</span>
824 811 <span class="k">my</span><span class="s">(</span><span class="i">$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>
825 812
826 813 <span class="i">$CountCmpds</span> = <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^randomcmpds$/i</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span>
827 814
828 815 <span class="i">$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>
829 816
830 817 <span class="i">$CmpdCount</span> = <span class="n">0</span><span class="sc">;</span>
831 818 <span class="k">if</span> <span class="s">(</span><span class="i">$CountCmpds</span> || <span class="i">$CollectDataFields</span><span class="s">)</span> <span class="s">{</span>
832 819 <span class="i">@DataFieldLabels</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
833 820 <span class="i">@CommonDataFieldLabels</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
834 821 <span class="i">%DataFieldLabelsMap</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
835 822 <span class="j">CMPDSTRING:</span> <span class="k">while</span> <span class="s">(</span><span class="i">$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>
836 823 <span class="i">$CmpdCount</span>++<span class="sc">;</span>
837 824 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^recordnum$/i</span><span class="s">)</span> <span class="s">{</span>
838 825 <span class="k">if</span> <span class="s">(</span><span class="i">$CmpdCount</span> == <span class="i">$OptionsInfo</span>{<span class="w">RecordNum</span>}<span class="s">)</span> <span class="s">{</span>
839 826 <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">&quot;\n&quot;</span><span class="cm">,</span> <span class="i">$CmpdString</span><span class="sc">;</span>
840 827 <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>
841 828 <span class="k">last</span> <span class="j">CMPDSTRING</span><span class="sc">;</span>
842 829 <span class="s">}</span>
843 830 <span class="s">}</span>
844 831 <span class="k">if</span> <span class="s">(</span><span class="i">$CollectDataFields</span><span class="s">)</span> <span class="s">{</span>
845 832 <span class="k">my</span><span class="s">(</span><span class="i">$Label</span><span class="s">)</span><span class="sc">;</span>
846 833 <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">&quot;\n&quot;</span><span class="cm">,</span> <span class="i">$CmpdString</span><span class="sc">;</span>
847 834 <span class="c"># Process compound data header labels and figure out which ones are present for</span>
848 835 <span class="c"># all the compounds...</span>
849 836 <span class="k">if</span> <span class="s">(</span><span class="i">@DataFieldLabels</span><span class="s">)</span> <span class="s">{</span>
850 837 <span class="k">my</span> <span class="s">(</span><span class="i">@CmpdDataFieldLabels</span><span class="s">)</span> = <span class="i">GetCmpdDataHeaderLabels</span><span class="s">(</span>\<span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span>
851 838 <span class="k">my</span><span class="s">(</span><span class="i">%CmpdDataFieldLabelsMap</span><span class="s">)</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
852 839 <span class="c"># Setup a map for the current labels...</span>
853 840 <span class="k">for</span> <span class="i">$Label</span> <span class="s">(</span><span class="i">@CmpdDataFieldLabels</span><span class="s">)</span> <span class="s">{</span>
854 841 <span class="i">$CmpdDataFieldLabelsMap</span>{<span class="i">$Label</span>} = <span class="q">&quot;PresentInSome&quot;</span><span class="sc">;</span>
855 842 <span class="s">}</span>
856 843 <span class="c"># Check the presence old labels for this compound; otherwise, mark &#39;em new...</span>
857 844 <span class="k">for</span> <span class="i">$Label</span> <span class="s">(</span><span class="i">@DataFieldLabels</span><span class="s">)</span> <span class="s">{</span>
858 845 <span class="k">if</span> <span class="s">(</span>!<span class="i">$CmpdDataFieldLabelsMap</span>{<span class="i">$Label</span>}<span class="s">)</span> <span class="s">{</span>
859 846 <span class="i">$DataFieldLabelsMap</span>{<span class="i">$Label</span>} = <span class="q">&quot;PresentInSome&quot;</span><span class="sc">;</span>
860 847 <span class="s">}</span>
861 848 <span class="s">}</span>
862 849 <span class="c"># Check the presence this compound in the old labels; otherwise, add &#39;em...</span>
863 850 <span class="k">for</span> <span class="i">$Label</span> <span class="s">(</span><span class="i">@CmpdDataFieldLabels</span> <span class="s">)</span> <span class="s">{</span>
864 851 <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>
865 852 <span class="c"># It&#39;s a new label...</span>
866 853 <span class="k">push</span> <span class="i">@DataFieldLabels</span><span class="cm">,</span> <span class="i">$Label</span><span class="sc">;</span>
867 854 <span class="i">$DataFieldLabelsMap</span>{<span class="i">$Label</span>} = <span class="q">&quot;PresentInSome&quot;</span><span class="sc">;</span>
868 855 <span class="s">}</span>
869 856 <span class="s">}</span>
870 857 <span class="s">}</span>
871 858 <span class="k">else</span> <span class="s">{</span>
872 859 <span class="c"># Get the initial label set and set up a map...</span>
873 860 <span class="i">@DataFieldLabels</span> = <span class="i">GetCmpdDataHeaderLabels</span><span class="s">(</span>\<span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span>
874 861 <span class="k">for</span> <span class="i">$Label</span> <span class="s">(</span><span class="i">@DataFieldLabels</span><span class="s">)</span> <span class="s">{</span>
875 862 <span class="i">$DataFieldLabelsMap</span>{<span class="i">$Label</span>} = <span class="q">&quot;PresentInAll&quot;</span><span class="sc">;</span>
876 863 <span class="s">}</span>
877 864 <span class="s">}</span>
878 865 <span class="c"># Identify the common data field labels...</span>
879 866 <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>
880 867 <span class="i">@CommonDataFieldLabels</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
881 868 <span class="k">for</span> <span class="i">$Label</span> <span class="s">(</span><span class="i">@DataFieldLabels</span><span class="s">)</span> <span class="s">{</span>
882 869 <span class="k">if</span> <span class="s">(</span><span class="i">$DataFieldLabelsMap</span>{<span class="i">$Label</span>} <span class="k">eq</span> <span class="q">&quot;PresentInAll&quot;</span><span class="s">)</span> <span class="s">{</span>
883 870 <span class="k">push</span> <span class="i">@CommonDataFieldLabels</span><span class="cm">,</span> <span class="i">$Label</span><span class="sc">;</span>
884 871 <span class="s">}</span>
885 872 <span class="s">}</span>
886 873 <span class="s">}</span>
887 874 <span class="s">}</span>
888 875 <span class="s">}</span>
889 876 <span class="s">}</span>
890 877
891 878 <span class="i">$SDFilesInfo</span>{<span class="w">FileOkay</span>}[<span class="i">$Index</span>] = <span class="n">1</span><span class="sc">;</span>
892 879
893 880 <span class="i">$SDFilesInfo</span>{<span class="w">NewTextFileName</span>}[<span class="i">$Index</span>] = <span class="i">$NewTextFileName</span><span class="sc">;</span>
894 881 <span class="i">$SDFilesInfo</span>{<span class="w">NewSDFileName</span>}[<span class="i">$Index</span>] = <span class="i">$NewSDFileName</span><span class="sc">;</span>
895 882
896 883 <span class="i">$SDFilesInfo</span>{<span class="w">CmpdCount</span>}[<span class="i">$Index</span>] = <span class="i">$CmpdCount</span><span class="sc">;</span>
897 884
898 885 <span class="k">push</span> <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">AllDataFieldLabels</span>}[<span class="i">$Index</span>]}<span class="cm">,</span> <span class="i">@DataFieldLabels</span><span class="sc">;</span>
899 886 <span class="k">push</span> <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">CommonDataFieldLabels</span>}[<span class="i">$Index</span>]}<span class="cm">,</span> <span class="i">@CommonDataFieldLabels</span><span class="sc">;</span>
900 887
901 888 <span class="k">close</span> <span class="w">SDFILE</span><span class="sc">;</span>
902 889 <span class="s">}</span>
903 890 <span class="s">}</span>
904 891
905 892 <span class="c"># Process options...</span>
906 <a name="ProcessOptions-"></a> 893 <span class="k">sub </span><span class="m">ProcessOptions</span> <span class="s">{</span>
907 894 <span class="i">%OptionsInfo</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
908 895
909 896 <span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} = <span class="i">$Options</span>{<span class="w">mode</span>}<span class="sc">;</span>
910 897
911 898 <span class="i">$OptionsInfo</span>{<span class="w">InDelim</span>} = <span class="q">&quot;\,&quot;</span><span class="sc">;</span>
912 899 <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>
913 900 <span class="i">$OptionsInfo</span>{<span class="w">InDelim</span>} = <span class="q">&quot;\;&quot;</span><span class="sc">;</span>
914 901 <span class="s">}</span>
915 902 <span class="k">elsif</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">indelim</span>} =~ <span class="q">/^tab$/i</span><span class="s">)</span> <span class="s">{</span>
916 903 <span class="i">$OptionsInfo</span>{<span class="w">InDelim</span>} = <span class="q">&quot;\t&quot;</span><span class="sc">;</span>
917 904 <span class="s">}</span>
918 905
919 906 <span class="i">$OptionsInfo</span>{<span class="w">OutDelim</span>} = <span class="q">&quot;\,&quot;</span><span class="sc">;</span>
920 907 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">outdelim</span>} =~ <span class="q">/^semicolon$/i</span><span class="s">)</span> <span class="s">{</span>
921 908 <span class="i">$OptionsInfo</span>{<span class="w">OutDelim</span>} = <span class="q">&quot;\;&quot;</span><span class="sc">;</span>
922 909 <span class="s">}</span>
923 910 <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>
924 911 <span class="i">$OptionsInfo</span>{<span class="w">OutDelim</span>} = <span class="q">&quot;\t&quot;</span><span class="sc">;</span>
925 912 <span class="s">}</span>
926 913
927 914 <span class="i">$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>
928 915
929 916 <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$/i</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span>
930 917
931 918 <span class="i">$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>
932 919 <span class="i">$OptionsInfo</span>{<span class="w">Overwrite</span>} = <span class="i">$Options</span>{<span class="w">overwrite</span>} ? <span class="i">$Options</span>{<span class="w">overwrite</span>} <span class="co">:</span> <span class="k">undef</span><span class="sc">;</span>
933 920
934 921 <span class="i">$OptionsInfo</span>{<span class="w">NumOfCmpds</span>} = <span class="i">$Options</span>{<span class="w">numofcmpds</span>}<span class="sc">;</span>
935 922
936 923 <span class="i">$OptionsInfo</span>{<span class="w">ValueComparisonMode</span>} = <span class="i">$Options</span>{<span class="w">valuecomparisonmode</span>}<span class="sc">;</span>
937 924 <span class="i">$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>
938 925
939 926 <span class="i">$OptionsInfo</span>{<span class="w">Violations</span>} = <span class="i">$Options</span>{<span class="w">violations</span>}<span class="sc">;</span>
940 927 <span class="i">$OptionsInfo</span>{<span class="w">Seed</span>} = <span class="i">$Options</span>{<span class="w">seed</span>}<span class="sc">;</span>
941 928
942 929
943 930 <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>
944 931 <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>
945 932 <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>
946 933 <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>
947 934 <span class="s">}</span>
948 935 <span class="s">}</span>
949 936 <span class="k">else</span> <span class="s">{</span>
950 937 <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>
951 938 <span class="s">}</span>
952 939 <span class="s">}</span>
953 940 <span class="i">$OptionsInfo</span>{<span class="w">DataFields</span>} = <span class="i">$Options</span>{<span class="w">datafields</span>} ? <span class="i">$Options</span>{<span class="w">datafields</span>} <span class="co">:</span> <span class="k">undef</span><span class="sc">;</span>
954 941 <span class="i">$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>
955 942
956 943 <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">$OptionsInfo</span>{<span class="w">EndRecordNum</span>} = <span class="n">0</span><span class="sc">;</span>
957 944
958 945 <span class="i">%</span>{<span class="i">$OptionsInfo</span>{<span class="w">RecordNums</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
959 946 <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">$OptionsInfo</span>{<span class="w">RecordNumsCount</span>} = <span class="n">0</span><span class="sc">;</span>
960 947
961 948 <span class="i">$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>
962 949
963 950 <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>
964 951 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">record</span>}<span class="s">)</span> <span class="s">{</span>
965 952 <span class="k">my</span><span class="s">(</span><span class="i">$Record</span><span class="cm">,</span> <span class="i">@RecordSplit</span><span class="s">)</span><span class="sc">;</span>
966 953
967 954 <span class="i">$Record</span> = <span class="i">$Options</span>{<span class="w">record</span>}<span class="sc">;</span>
968 955 <span class="i">$Record</span> =~ <span class="q">s/ //g</span><span class="sc">;</span>
969 956
970 957 <span class="i">@RecordSplit</span> = <span class="k">split</span> <span class="q">&quot;,&quot;</span><span class="cm">,</span> <span class="i">$Record</span><span class="sc">;</span>
971 958
972 959 <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>
973 960 <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>
974 961 <span class="i">$OptionsInfo</span>{<span class="w">RecordNum</span>} = <span class="i">$RecordSplit</span>[<span class="n">0</span>]<span class="sc">;</span>
975 962 <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>
976 963 <span class="k">die</span> <span class="q">&quot;Error: The value specified, $OptionsInfo{RecordNum}, for option \&quot;--records\&quot; is not valid. Allowed values: &gt; 0 \n&quot;</span><span class="sc">;</span>
977 964 <span class="s">}</span>
978 965 <span class="s">}</span>
979 966 <span class="k">else</span> <span class="s">{</span>
980 967 <span class="k">die</span> <span class="q">&quot;Error: Invalid number of values, &quot;</span><span class="cm">,</span> <span class="k">scalar</span><span class="s">(</span><span class="i">@RecordSplit</span><span class="s">)</span><span class="cm">,</span> <span class="q">&quot;, specified using \&quot;--record\&quot; option: only 1 value is allowed.\n&quot;</span><span class="sc">;</span>
981 968 <span class="s">}</span>
982 969 <span class="s">}</span>
983 970 <span class="k">elsif</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">mode</span>} =~ <span class="q">/^recordnums$/i</span> <span class="s">)</span> <span class="s">{</span>
984 971 <span class="k">my</span><span class="s">(</span><span class="i">$RecordNum</span><span class="cm">,</span> <span class="i">$RecordCount</span><span class="cm">,</span> <span class="i">@SortedRecordSplit</span><span class="s">)</span><span class="sc">;</span>
985 972
986 973 <span class="i">@SortedRecordSplit</span> = <span class="k">sort</span> <span class="s">{</span> <span class="i">$a</span> &lt;=&gt; <span class="i">$b</span> <span class="s">}</span> <span class="i">@RecordSplit</span><span class="sc">;</span>
987 974
988 975 <span class="i">$RecordCount</span> = <span class="n">0</span><span class="sc">;</span>
989 976 <span class="j">RECORDNUM:</span> <span class="k">for</span> <span class="i">$RecordNum</span> <span class="s">(</span><span class="i">@SortedRecordSplit</span><span class="s">)</span> <span class="s">{</span>
990 977 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$OptionsInfo</span>{<span class="w">RecordNums</span>}{<span class="i">$RecordNum</span>}<span class="s">)</span> <span class="s">{</span>
991 978 <span class="k">next</span> <span class="j">RECORDNUM</span><span class="sc">;</span>
992 979 <span class="s">}</span>
993 980 <span class="i">$RecordCount</span>++<span class="sc">;</span>
994 981 <span class="i">$OptionsInfo</span>{<span class="w">RecordNums</span>}{<span class="i">$RecordNum</span>} = <span class="i">$RecordNum</span><span class="sc">;</span>
995 982 <span class="s">}</span>
996 983 <span class="i">$OptionsInfo</span>{<span class="w">RecordNumsCount</span>} = <span class="i">$RecordCount</span><span class="sc">;</span>
997 984 <span class="i">$OptionsInfo</span>{<span class="w">RecordNumsMin</span>} = <span class="i">$SortedRecordSplit</span>[<span class="n">0</span>]<span class="sc">;</span>
998 985 <span class="i">$OptionsInfo</span>{<span class="w">RecordNumsMax</span>} = <span class="i">$SortedRecordSplit</span>[<span class="i">$#SortedRecordSplit</span>]<span class="sc">;</span>
999 986 <span class="s">}</span>
1000 987 <span class="k">else</span> <span class="s">{</span>
1001 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>
1002 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>
1003 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>
1004 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>
1005 992 <span class="k">die</span> <span class="q">&quot;Error: The value pair specified, $Options{record}, for option \&quot;--records\&quot; is not valid. Allowed values: &gt; 0 \n&quot;</span><span class="sc">;</span>
1006 993 <span class="s">}</span>
1007 994 <span class="s">}</span>
1008 995 <span class="k">else</span> <span class="s">{</span>
1009 996 <span class="k">die</span> <span class="q">&quot;Error: Invalid number of values, &quot;</span><span class="cm">,</span> <span class="k">scalar</span><span class="s">(</span><span class="i">@RecordSplit</span><span class="s">)</span><span class="cm">,</span> <span class="q">&quot;, specified using \&quot;--record\&quot; option: only 2 values is allowed.\n&quot;</span><span class="sc">;</span>
1010 997 <span class="s">}</span>
1011 998 <span class="k">if</span> <span class="s">(</span><span class="i">$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>
1012 999 <span class="k">die</span> <span class="q">&quot;Error: Start record number, $OptionsInfo{StartRecordNum}, must be smaller than end record number, $OptionsInfo{EndRecordNum}.\nSpecify different values using \&quot;--record\&quot; option.\n&quot;</span><span class="sc">;</span>
1013 1000 <span class="s">}</span>
1014 1001 <span class="s">}</span>
1015 1002 <span class="s">}</span>
1016 1003 <span class="k">else</span> <span class="s">{</span>
1017 1004 <span class="k">die</span> <span class="q">&quot;Error: For \&quot;-m --mode\&quot; option values recordnum, recordnums or recordrange, specify \&quot;--record\&quot; option value.\n&quot;</span><span class="sc">;</span>
1018 1005 <span class="s">}</span>
1019 1006 <span class="s">}</span>
1020 1007
1021 1008 <span class="i">@</span>{<span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldLabels</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
1022 1009
1023 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>
1024 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>
1025 1012 <span class="i">@</span>{<span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldLabels</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
1026 1013 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">datafields</span>}<span class="s">)</span> <span class="s">{</span>
1027 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">$Options</span>{<span class="w">datafields</span>}<span class="sc">;</span>
1028 1015 <span class="s">}</span>
1029 1016 <span class="k">elsif</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">datafieldsfile</span>}<span class="s">)</span> <span class="s">{</span>
1030 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}: $! \n&quot;</span><span class="sc">;</span>
1031 1018 <span class="k">while</span> <span class="s">(</span><span class="i">$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>
1032 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>
1033 1020 <span class="k">if</span> <span class="s">(</span><span class="i">@Words</span><span class="s">)</span> <span class="s">{</span>
1034 1021 <span class="k">push</span> <span class="i">@</span>{<span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldLabels</span>}}<span class="cm">,</span> <span class="i">@Words</span><span class="sc">;</span>
1035 1022 <span class="s">}</span>
1036 1023 <span class="s">}</span>
1037 1024 <span class="k">close</span> <span class="w">DATAFIELDSFILE</span><span class="sc">;</span>
1038 1025 <span class="s">}</span>
1039 1026 <span class="s">}</span>
1040 1027 <span class="k">elsif</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">mode</span>} =~ <span class="q">/^datafieldsbyvalue$/i</span><span class="s">)</span> <span class="s">{</span>
1041 1028 <span class="k">my</span><span class="s">(</span><span class="i">@DataFieldsByValueTriplets</span><span class="s">)</span><span class="sc">;</span>
1042 1029 <span class="i">@DataFieldsByValueTriplets</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
1043 1030 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">datafields</span>}<span class="s">)</span> <span class="s">{</span>
1044 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>
1045 1032 <span class="s">}</span>
1046 1033 <span class="k">elsif</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">datafieldsfile</span>}<span class="s">)</span> <span class="s">{</span>
1047 1034 <span class="k">open</span> <span class="w">DATAFIELDSFILE</span><span class="cm">,</span> <span class="q">&quot;$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}: $! \n&quot;</span><span class="sc">;</span>
1048 1035 <span class="k">while</span> <span class="s">(</span><span class="i">$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>
1049 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>
1050 1037 <span class="k">if</span> <span class="s">(</span><span class="i">@Words</span><span class="s">)</span> <span class="s">{</span>
1051 1038 <span class="k">push</span> <span class="i">@DataFieldsByValueTriplets</span><span class="cm">,</span> <span class="i">@Words</span><span class="sc">;</span>
1052 1039 <span class="s">}</span>
1053 1040 <span class="s">}</span>
1054 1041 <span class="k">close</span> <span class="w">DATAFIELDSFILE</span><span class="sc">;</span>
1055 1042 <span class="s">}</span>
1056 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>
1057 1044 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">datafields</span>}<span class="s">)</span> <span class="s">{</span>
1058 1045 <span class="k">die</span> <span class="q">&quot;Error: Triplets not found in values specified by \&quot;-d --datafields\&quot; option\n&quot;</span><span class="sc">;</span>
1059 1046 <span class="s">}</span>
1060 1047 <span class="k">elsif</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">datafieldsfile</span>}<span class="s">)</span> <span class="s">{</span>
1061 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>
1062 1049 <span class="s">}</span>
1063 1050 <span class="s">}</span>
1064 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>
1065 1052
1066 1053 <span class="i">@</span>{<span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldLabels</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
1067 1054 <span class="i">%</span>{<span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldValuesMap</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
1068 1055 <span class="i">%</span>{<span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldCriteriaMap</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
1069 1056
1070 1057 <span class="k">for</span> <span class="s">(</span><span class="i">$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">$Index</span> + <span class="n">3</span><span class="s">)</span> <span class="s">{</span>
1071 1058 <span class="i">$Label</span> = <span class="i">$DataFieldsByValueTriplets</span>[<span class="i">$Index</span>]<span class="sc">;</span>
1072 1059 <span class="i">$Value</span> = <span class="i">$DataFieldsByValueTriplets</span>[<span class="i">$Index</span> + <span class="n">1</span>]<span class="sc">;</span>
1073 1060 <span class="i">$Criterion</span> = <span class="i">$DataFieldsByValueTriplets</span>[<span class="i">$Index</span> + <span class="n">2</span>]<span class="sc">;</span>
1074 1061
1075 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>
1076 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>
1077 1064 <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldValuesMap</span>}{<span class="i">$Label</span>} = <span class="i">$Value</span><span class="sc">;</span>
1078 1065 <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldCriteriaMap</span>}{<span class="i">$Label</span>} = <span class="i">$Criterion</span><span class="sc">;</span>
1079 1066 <span class="s">}</span>
1080 1067 <span class="k">else</span> <span class="s">{</span>
1081 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: $Criterion\n&quot;</span><span class="sc">;</span>
1082 1069 <span class="s">}</span>
1083 1070 <span class="s">}</span>
1084 1071 <span class="s">}</span>
1085 1072 <span class="k">elsif</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">mode</span>} =~ <span class="q">/^datafieldsbyregex$/i</span><span class="s">)</span> <span class="s">{</span>
1086 1073 <span class="k">my</span><span class="s">(</span><span class="i">@DataFieldsByRegexTriplets</span><span class="s">)</span><span class="sc">;</span>
1087 1074
1088 1075 <span class="i">@DataFieldsByRegexTriplets</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
1089 1076 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">datafields</span>}<span class="s">)</span> <span class="s">{</span>
1090 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>
1091 1078 <span class="s">}</span>
1092 1079 <span class="k">elsif</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">datafieldsfile</span>}<span class="s">)</span> <span class="s">{</span>
1093 1080 <span class="k">open</span> <span class="w">DATAFIELDSFILE</span><span class="cm">,</span> <span class="q">&quot;$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}: $! \n&quot;</span><span class="sc">;</span>
1094 1081 <span class="k">while</span> <span class="s">(</span><span class="i">$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>
1095 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>
1096 1083 <span class="k">if</span> <span class="s">(</span><span class="i">@Words</span><span class="s">)</span> <span class="s">{</span>
1097 1084 <span class="k">push</span> <span class="i">@DataFieldsByRegexTriplets</span><span class="cm">,</span> <span class="i">@Words</span><span class="sc">;</span>
1098 1085 <span class="s">}</span>
1099 1086 <span class="s">}</span>
1100 1087 <span class="k">close</span> <span class="w">DATAFIELDSFILE</span><span class="sc">;</span>
1101 1088 <span class="s">}</span>
1102 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>
1103 1090 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">datafields</span>}<span class="s">)</span> <span class="s">{</span>
1104 1091 <span class="k">die</span> <span class="q">&quot;Error: Triplet not found in values specified by \&quot;-d --datafields\&quot; option\n&quot;</span><span class="sc">;</span>
1105 1092 <span class="s">}</span>
1106 1093 <span class="k">elsif</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">datafieldsfile</span>}<span class="s">)</span> <span class="s">{</span>
1107 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>
1108 1095 <span class="s">}</span>
1109 1096 <span class="s">}</span>
1110 1097
1111 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>
1112 1099
1113 1100 <span class="i">@</span>{<span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldLabels</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
1114 1101 <span class="i">%</span>{<span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldRegexMap</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
1115 1102 <span class="i">%</span>{<span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldRegexCriteriaMap</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
1116 1103
1117 1104 <span class="k">for</span> <span class="s">(</span><span class="i">$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">$Index</span> + <span class="n">3</span><span class="s">)</span> <span class="s">{</span>
1118 1105 <span class="i">$Label</span> = <span class="i">$DataFieldsByRegexTriplets</span>[<span class="i">$Index</span>]<span class="sc">;</span>
1119 1106 <span class="i">$Value</span> = <span class="i">$DataFieldsByRegexTriplets</span>[<span class="i">$Index</span> + <span class="n">1</span>]<span class="sc">;</span>
1120 1107 <span class="i">$Criterion</span> = <span class="i">$DataFieldsByRegexTriplets</span>[<span class="i">$Index</span> + <span class="n">2</span>]<span class="sc">;</span>
1121 1108
1122 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>
1123 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>
1124 1111 <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldRegexMap</span>}{<span class="i">$Label</span>} = <span class="i">$Value</span><span class="sc">;</span>
1125 1112 <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldRegexCriteriaMap</span>}{<span class="i">$Label</span>} = <span class="i">$Criterion</span><span class="sc">;</span>
1126 1113 <span class="s">}</span>
1127 1114 <span class="k">else</span> <span class="s">{</span>
1128 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: $Criterion; Supported values: eq or ne\n&quot;</span><span class="sc">;</span>
1129 1116 <span class="s">}</span>
1130 1117 <span class="s">}</span>
1131 1118 <span class="s">}</span>
1132 1119 <span class="k">elsif</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">mode</span>} =~ <span class="q">/^(datafieldbylist|datafielduniquebylist|datafieldnotbylist)$/i</span><span class="s">)</span> <span class="s">{</span>
1133 1120 <span class="k">my</span><span class="s">(</span><span class="i">$Index</span><span class="cm">,</span> <span class="i">@DataFieldAndValuesList</span><span class="s">)</span><span class="sc">;</span>
1134 1121 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">datafields</span>}<span class="s">)</span> <span class="s">{</span>
1135 1122 <span class="i">@DataFieldAndValuesList</span> = <span class="k">split</span> <span class="i">$OptionsInfo</span>{<span class="w">InDelim</span>}<span class="cm">,</span> <span class="i">$Options</span>{<span class="w">datafields</span>}<span class="sc">;</span>
1136 1123 <span class="s">}</span>
1137 1124 <span class="k">elsif</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">datafieldsfile</span>}<span class="s">)</span> <span class="s">{</span>
1138 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}: $! \n&quot;</span><span class="sc">;</span>
1139 1126 <span class="k">while</span> <span class="s">(</span><span class="i">$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>
1140 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>
1141 1128 <span class="k">if</span> <span class="s">(</span><span class="i">@Words</span><span class="s">)</span> <span class="s">{</span>
1142 1129 <span class="k">push</span> <span class="i">@DataFieldAndValuesList</span><span class="cm">,</span> <span class="i">@Words</span><span class="sc">;</span>
1143 1130 <span class="s">}</span>
1144 1131 <span class="s">}</span>
1145 1132 <span class="k">close</span> <span class="w">DATAFIELDSFILE</span><span class="sc">;</span>
1146 1133 <span class="s">}</span>
1147 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>
1148 1135 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">datafields</span>}<span class="s">)</span> <span class="s">{</span>
1149 1136 <span class="k">die</span> <span class="q">&quot;Error: Invalid number of values specified by \&quot;-d --datafields\&quot; option\n&quot;</span><span class="sc">;</span>
1150 1137 <span class="s">}</span>
1151 1138 <span class="k">elsif</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">datafieldsfile</span>}<span class="s">)</span> <span class="s">{</span>
1152 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>
1153 1140 <span class="s">}</span>
1154 1141 <span class="s">}</span>
1155 1142
1156 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>
1157 1144 <span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldValuesCount</span>} = <span class="i">@DataFieldAndValuesList</span> - <span class="n">1</span><span class="sc">;</span>
1158 1145 <span class="i">%</span>{<span class="i">$OptionsInfo</span>{<span class="w">SpecifiedDataFieldValues</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
1159 1146
1160 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">$Index</span>++<span class="s">)</span> <span class="s">{</span>
1161 1148 <span class="i">$Value</span> = <span class="i">$DataFieldAndValuesList</span>[<span class="i">$Index</span>]<span class="sc">;</span>
1162 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>
1163 1150 <span class="s">}</span>
1164 1151 <span class="s">}</span>
1165 1152
1166 1153 <span class="i">$OptionsInfo</span>{<span class="w">SDFileExt</span>} = <span class="q">&quot;sdf&quot;</span><span class="sc">;</span>
1167 1154 <span class="i">$OptionsInfo</span>{<span class="w">TextFileExt</span>} = <span class="q">&quot;csv&quot;</span><span class="sc">;</span>
1168 1155
1169 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>
1170 1157 <span class="i">$OptionsInfo</span>{<span class="w">TextFileExt</span>} = <span class="q">&quot;tsv&quot;</span><span class="sc">;</span>
1171 1158 <span class="s">}</span>
1172 1159
1173 1160 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">mode</span>} =~ <span class="q">/^(alldatafields|molnames)$/i</span><span class="s">)</span> <span class="s">{</span>
1174 1161 <span class="i">$OptionsInfo</span>{<span class="w">OutputSDFile</span>} = <span class="n">0</span><span class="sc">;</span>
1175 1162 <span class="i">$OptionsInfo</span>{<span class="w">OutputTextFile</span>} = <span class="n">1</span><span class="sc">;</span>
1176 1163 <span class="s">}</span>
1177 1164 <span class="k">else</span> <span class="s">{</span>
1178 1165 <span class="i">$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>
1179 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)$/i</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span>
1180 1167 <span class="s">}</span>
1181 1168
1182 1169 <span class="i">$OptionsInfo</span>{<span class="w">StrDataString</span>} = <span class="i">$Options</span>{<span class="w">strdatastring</span>}<span class="sc">;</span>
1183 1170 <span class="i">$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>
1184 1171
1185 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>
1186 1173
1187 1174 <span class="k">if</span> <span class="s">(</span><span class="i">IsEmpty</span><span class="s">(</span><span class="i">$Options</span>{<span class="w">strdatastringdelimiter</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span>
1188 1175 <span class="k">die</span> <span class="q">&quot;Error: No value specified for \&quot;--StrDataStringDelimiter\&quot; option.\n&quot;</span><span class="sc">;</span>
1189 1176 <span class="s">}</span>
1190 1177 <span class="i">$OptionsInfo</span>{<span class="w">StrDataStringMode</span>} = <span class="i">$Options</span>{<span class="w">strdatastringmode</span>}<span class="sc">;</span>
1191 1178 <span class="i">$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>
1192 1179
1193 1180 <span class="j">MODE:</span> <span class="s">{</span>
1194 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">$OptionsInfo</span>{<span class="w">FileNameMode</span>} = <span class="q">&quot;AllDataDields&quot;</span><span class="sc">;</span> <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> <span class="s">}</span>
1195 1182 <span class="k">if</span> <span class="s">(</span><span class="i">$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>
1196 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">$OptionsInfo</span>{<span class="w">FileNameMode</span>} = <span class="q">&quot;SpecifiedDataFields&quot;</span><span class="sc">;</span> <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> <span class="s">}</span>
1197 1184 <span class="k">if</span> <span class="s">(</span><span class="i">$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>
1198 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">$OptionsInfo</span>{<span class="w">FileNameMode</span>} = <span class="q">&quot;SpecifiedDataFieldsByRegex&quot;</span><span class="sc">;</span> <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> <span class="s">}</span>
1199 1186 <span class="k">if</span> <span class="s">(</span><span class="i">$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>
1200 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">$OptionsInfo</span>{<span class="w">FileNameMode</span>} = <span class="q">&quot;SpecifiedUniqueDataField&quot;</span><span class="sc">;</span> <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> <span class="s">}</span>
1201 1188 <span class="k">if</span> <span class="s">(</span><span class="i">$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>
1202 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">$OptionsInfo</span>{<span class="w">FileNameMode</span>} = <span class="q">&quot;MolName&quot;</span><span class="sc">;</span> <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> <span class="s">}</span>
1203 1190 <span class="k">if</span> <span class="s">(</span><span class="i">$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>
1204 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>
1205 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">$OptionsInfo</span>{<span class="w">FileNameMode</span>} = <span class="q">&quot;RecordNums&quot;</span><span class="sc">;</span> <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> <span class="s">}</span>
1206 1193 <span class="k">if</span> <span class="s">(</span><span class="i">$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>
1207 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">$OptionsInfo</span>{<span class="w">FileNameMode</span>} = <span class="q">&quot;2DCmpdRecords&quot;</span><span class="sc">;</span> <span class="k">last</span> <span class="j">MODE</span><span class="sc">;</span> <span class="s">}</span>
1208 1195 <span class="k">if</span> <span class="s">(</span><span class="i">$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>
1209 1196 <span class="k">die</span> <span class="q">&quot;Error: The value specified, $Options{mode}, for option \&quot;-m --mode\&quot; is not valid. Allowed values: alldatafields, commondatafields, datafields, datafieldsbyvalue, datafieldbylist, datafielduniquebylist, , datafieldnotbylist, molnames, randomcmpds, recordnum, recordnums, recordrange, 2dcmpdrecords, 3dcmpdrecords\n&quot;</span><span class="sc">;</span>
1210 1197 <span class="s">}</span>
1211 1198
1212 1199 <span class="s">}</span>
1213 1200
1214 1201 <span class="c"># Setup script usage and retrieve command line arguments specified using various options...</span>
1215 <a name="SetupScriptUsage-"></a>1202 <span class="k">sub </span><span class="m">SetupScriptUsage</span> <span class="s">{</span>
1216 1203
1217 1204 <span class="c"># Retrieve all the options...</span>
1218 1205 <span class="i">%Options</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
1219 1206 <span class="i">$Options</span>{<span class="w">numofcmpds</span>} = <span class="n">1</span><span class="sc">;</span>
1220 1207 <span class="i">$Options</span>{<span class="w">mode</span>} = <span class="q">&quot;alldatafields&quot;</span><span class="sc">;</span>
1221 1208 <span class="i">$Options</span>{<span class="w">indelim</span>} = <span class="q">&quot;comma&quot;</span><span class="sc">;</span>
1222 1209 <span class="i">$Options</span>{<span class="w">outdelim</span>} = <span class="q">&quot;comma&quot;</span><span class="sc">;</span>
1223 1210 <span class="i">$Options</span>{<span class="w">output</span>} = <span class="q">&quot;SD&quot;</span><span class="sc">;</span>
1224 1211 <span class="i">$Options</span>{<span class="w">quote</span>} = <span class="q">&quot;yes&quot;</span><span class="sc">;</span>
1225 1212 <span class="i">$Options</span>{<span class="w">regexignorecase</span>} = <span class="q">&quot;yes&quot;</span><span class="sc">;</span>
1226 1213 <span class="i">$Options</span>{<span class="w">valuecomparisonmode</span>} = <span class="q">&quot;numeric&quot;</span><span class="sc">;</span>
1227 1214 <span class="i">$Options</span>{<span class="w">violations</span>} = <span class="n">0</span><span class="sc">;</span>
1228 1215 <span class="i">$Options</span>{<span class="w">seed</span>} = <span class="n">123456789</span><span class="sc">;</span>
1229 1216
1230 1217 <span class="i">$Options</span>{<span class="w">strdatastring</span>} = <span class="q">&quot;no&quot;</span><span class="sc">;</span>
1231 1218 <span class="i">$Options</span>{<span class="w">strdatastringdelimiter</span>} = <span class="q">&quot;|&quot;</span><span class="sc">;</span>
1232 1219 <span class="i">$Options</span>{<span class="w">strdatastringmode</span>} = <span class="q">&quot;StrOnly&quot;</span><span class="sc">;</span>
1233 1220
1234 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>
1235 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 $ScriptName -h\&quot; command and try again...\n&quot;</span><span class="sc">;</span>
1236 1223 <span class="s">}</span>
1237 1224 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">workingdir</span>}<span class="s">)</span> <span class="s">{</span>
1238 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>
1239 1226 <span class="k">die</span> <span class="q">&quot;Error: The value specified, $Options{workingdir}, for option \&quot;-w --workingdir\&quot; is not a directory name.\n&quot;</span><span class="sc">;</span>
1240 1227 <span class="s">}</span>
1241 1228 <span class="k">chdir</span> <span class="i">$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}: $! \n&quot;</span><span class="sc">;</span>
1242 1229 <span class="s">}</span>
1243 1230 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">numofcmpds</span>} &lt; <span class="n">1</span><span class="s">)</span> <span class="s">{</span>
1244 1231 <span class="k">die</span> <span class="q">&quot;Error: The value specified, $Options{numofcmpds}, for option \&quot;-n --numofcmpds\&quot; is not valid. Allowed values: &gt;= 1 \n&quot;</span><span class="sc">;</span>
1245 1232 <span class="s">}</span>
1246 1233 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">valuecomparisonmode</span>} !~ <span class="q">/^(Numeric|Alphanumeric)$/i</span><span class="s">)</span> <span class="s">{</span>
1247 1234 <span class="k">die</span> <span class="q">&quot;Error: The value specified, $Options{valuecomparisonmode}, for option \&quot;--ValueComparisonMode\&quot; is not valid. Allowed values: Numeric or Alphanumeric\n&quot;</span><span class="sc">;</span>
1248 1235 <span class="s">}</span>
1249 1236 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">violations</span>} &lt; <span class="n">0</span><span class="s">)</span> <span class="s">{</span>
1250 1237 <span class="k">die</span> <span class="q">&quot;Error: The value specified, $Options{violations}, for option \&quot;-v --violations\&quot; is not valid. Allowed values: &gt;= 0 \n&quot;</span><span class="sc">;</span>
1251 1238 <span class="s">}</span>
1252 1239 <span class="k">if</span> <span class="s">(</span><span class="i">$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>
1253 1240 <span class="k">die</span> <span class="q">&quot;Error: The value specified, $Options{mode}, for option \&quot;-m --mode\&quot; is not valid. Allowed values: alldatafields, commondatafields, datafields, datafieldsbyvalue, datafieldbylist, datafielduniquebylist, datafieldnotbylist, molnames, randomcmpds, recordnum, recordnums, recordrange, 2dcmpdrecords, 3dcmpdrecords\n&quot;</span><span class="sc">;</span>
1254 1241 <span class="s">}</span>
1255 1242 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">output</span>} !~ <span class="q">/^(SD|text|both)$/i</span><span class="s">)</span> <span class="s">{</span>
1256 1243 <span class="k">die</span> <span class="q">&quot;Error: The value specified, $Options{output}, for option \&quot;--output\&quot; is not valid. Allowed values: SD, text, or both\n&quot;</span><span class="sc">;</span>
1257 1244 <span class="s">}</span>
1258 1245 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">indelim</span>} !~ <span class="q">/^(comma|semicolon|tab)$/i</span><span class="s">)</span> <span class="s">{</span>
1259 1246 <span class="k">die</span> <span class="q">&quot;Error: The value specified, $Options{indelim}, for option \&quot;--indelim\&quot; is not valid. Allowed values: comma, tab, or semicolon\n&quot;</span><span class="sc">;</span>
1260 1247 <span class="s">}</span>
1261 1248 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">outdelim</span>} !~ <span class="q">/^(comma|semicolon|tab)$/i</span><span class="s">)</span> <span class="s">{</span>
1262 1249 <span class="k">die</span> <span class="q">&quot;Error: The value specified, $Options{outdelim}, for option \&quot;--outdelim\&quot; is not valid. Allowed values: comma, tab, or semicolon\n&quot;</span><span class="sc">;</span>
1263 1250 <span class="s">}</span>
1264 1251 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">quote</span>} !~ <span class="q">/^(yes|no)$/i</span><span class="s">)</span> <span class="s">{</span>
1265 1252 <span class="k">die</span> <span class="q">&quot;Error: The value specified, $Options{quote}, for option \&quot;-q --quote\&quot; is not valid. Allowed values: yes or no\n&quot;</span><span class="sc">;</span>
1266 1253 <span class="s">}</span>
1267 1254 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">regexignorecase</span>} !~ <span class="q">/^(yes|no)$/i</span><span class="s">)</span> <span class="s">{</span>
1268 1255 <span class="k">die</span> <span class="q">&quot;Error: The value specified, $Options{regexignorecase}, for option \&quot;--regexignorecase\&quot; is not valid. Allowed values: yes or no\n&quot;</span><span class="sc">;</span>
1269 1256 <span class="s">}</span>
1270 1257 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">strdatastring</span>} !~ <span class="q">/^(yes|no)$/i</span><span class="s">)</span> <span class="s">{</span>
1271 1258 <span class="k">die</span> <span class="q">&quot;Error: The value specified, $Options{strdatastring}, for option \&quot;--StrDataString\&quot; is not valid. Allowed values: yes or no\n&quot;</span><span class="sc">;</span>
1272 1259 <span class="s">}</span>
1273 1260 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">strdatastringmode</span>} !~ <span class="q">/^(StrOnly|StrAndDataFields)$/i</span><span class="s">)</span> <span class="s">{</span>
1274 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>
1275 1262 <span class="s">}</span>
1276 1263 <span class="s">}</span>
1277 1264
1278 <a name="EOF-"></a></pre>
1279 <p>&nbsp;</p>
1280 <br />
1281 <center>
1282 <img src="../../../images/h2o2.png">
1283 </center>
1284 </body>
1285 </html>