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1 <html>
2 <head>
3 <title>MayaChemTools:Code:SplitSDFiles.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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7 <body leftmargin="20" rightmargin="20" topmargin="10" bottommargin="10">
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: SplitSDFiles.pl,v $</span>
17 4 <span class="c"># $Date: 2015/02/28 20:46:21 $</span>
18 5 <span class="c"># $Revision: 1.36 $</span>
19 6 <span class="c">#</span>
20 7 <span class="c"># Author: Manish Sud &lt;msud@san.rr.com&gt;</span>
21 8 <span class="c">#</span>
22 9 <span class="c"># Copyright (C) 2015 Manish Sud. All rights reserved.</span>
23 10 <span class="c">#</span>
24 11 <span class="c"># This file is part of MayaChemTools.</span>
25 12 <span class="c">#</span>
26 13 <span class="c"># MayaChemTools is free software; you can redistribute it and/or modify it under</span>
27 14 <span class="c"># the terms of the GNU Lesser General Public License as published by the Free</span>
28 15 <span class="c"># Software Foundation; either version 3 of the License, or (at your option) any</span>
29 16 <span class="c"># later version.</span>
30 17 <span class="c">#</span>
31 18 <span class="c"># MayaChemTools is distributed in the hope that it will be useful, but without</span>
32 19 <span class="c"># any warranty; without even the implied warranty of merchantability of fitness</span>
33 20 <span class="c"># for a particular purpose. See the GNU Lesser General Public License for more</span>
34 21 <span class="c"># details.</span>
35 22 <span class="c">#</span>
36 23 <span class="c"># You should have received a copy of the GNU Lesser General Public License</span>
37 24 <span class="c"># along with MayaChemTools; if not, see &lt;http://www.gnu.org/licenses/&gt; or</span>
38 25 <span class="c"># write to the Free Software Foundation Inc., 59 Temple Place, Suite 330,</span>
39 26 <span class="c"># Boston, MA, 02111-1307, USA.</span>
40 27 <span class="c">#</span>
41 28
42 29 <span class="k">use</span> <span class="w">strict</span><span class="sc">;</span>
43 30 <span class="k">use</span> <span class="w">FindBin</span><span class="sc">;</span> <span class="k">use</span> <span class="w">lib</span> <span class="q">&quot;$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">Benchmark</span><span class="sc">;</span>
47 34 <span class="k">use</span> <span class="w">SDFileUtil</span><span class="sc">;</span>
48 35 <span class="k">use</span> <span class="w">FileUtil</span><span class="sc">;</span>
49 36
50 37 <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>
51 38
52 39 <span class="c"># Autoflush STDOUT</span>
53 40 <span class="i">$|</span> = <span class="n">1</span><span class="sc">;</span>
54 41
55 42 <span class="c"># Starting message...</span>
56 43 <span class="i">$ScriptName</span> = <span class="w">basename</span> <span class="i">$0</span><span class="sc">;</span>
57 44 <span class="k">print</span> <span class="q">&quot;\n$ScriptName:Starting...\n\n&quot;</span><span class="sc">;</span>
58 45 <span class="i">$StartTime</span> = <span class="w">new</span> <span class="w">Benchmark</span><span class="sc">;</span>
59 46
60 47 <span class="c"># Get the options and setup script...</span>
61 48 <span class="i">SetupScriptUsage</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
62 49 <span class="k">if</span> <span class="s">(</span><span class="i">$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>
63 50 <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>
64 51 <span class="s">}</span>
65 52
66 53 <span class="k">my</span><span class="s">(</span><span class="i">@SDFilesList</span><span class="s">)</span><span class="sc">;</span>
67 54 <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>
68 55
69 56 <span class="c"># Process options...</span>
70 57 <span class="k">print</span> <span class="q">&quot;Processing options...\n&quot;</span><span class="sc">;</span>
71 58 <span class="k">my</span><span class="s">(</span><span class="i">%OptionsInfo</span><span class="s">)</span><span class="sc">;</span>
72 59 <span class="i">ProcessOptions</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73 60
74 61 <span class="c"># Setup information about input files...</span>
75 62 <span class="k">my</span><span class="s">(</span><span class="i">%SDFilesInfo</span><span class="s">)</span><span class="sc">;</span>
76 63 <span class="k">print</span> <span class="q">&quot;Checking input SD file(s)...\n&quot;</span><span class="sc">;</span>
77 64 <span class="i">RetrieveSDFilesInfo</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
78 65
79 66 <span class="c"># Process input files..</span>
80 67 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span>
81 68 <span class="k">if</span> <span class="s">(</span><span class="i">@SDFilesList</span> &gt; <span class="n">1</span><span class="s">)</span> <span class="s">{</span>
82 69 <span class="k">print</span> <span class="q">&quot;\nProcessing SD files...\n&quot;</span><span class="sc">;</span>
83 70 <span class="s">}</span>
84 71 <span class="k">for</span> <span class="i">$FileIndex</span> <span class="s">(</span><span class="n">0</span> .. <span class="i">$#SDFilesList</span><span class="s">)</span> <span class="s">{</span>
85 72 <span class="k">if</span> <span class="s">(</span><span class="i">$SDFilesInfo</span>{<span class="w">FileOkay</span>}[<span class="i">$FileIndex</span>]<span class="s">)</span> <span class="s">{</span>
86 73 <span class="k">print</span> <span class="q">&quot;\nProcessing file $SDFilesList[$FileIndex]...\n&quot;</span><span class="sc">;</span>
87 74 <span class="i">SplitSDFile</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span>
88 75 <span class="s">}</span>
89 76 <span class="s">}</span>
90 77 <span class="k">print</span> <span class="q">&quot;\n$ScriptName:Done...\n\n&quot;</span><span class="sc">;</span>
91 78
92 79 <span class="i">$EndTime</span> = <span class="w">new</span> <span class="w">Benchmark</span><span class="sc">;</span>
93 80 <span class="i">$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>
94 81 <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">$TotalTime</span><span class="s">)</span><span class="cm">,</span> <span class="q">&quot;\n&quot;</span><span class="sc">;</span>
95 82
96 83 <span class="c">###############################################################################</span>
97 84
98 85 <span class="c"># Split a SD file...</span>
99 86 <span class="c">#</span>
100 <a name="SplitSDFile-"></a> 87 <span class="k">sub </span><span class="m">SplitSDFile</span> <span class="s">{</span>
101 88 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
102 89
103 90 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^Files$/i</span><span class="s">)</span> <span class="s">{</span>
104 91 <span class="i">SplitSDFileByNumOfFiles</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span>
105 92 <span class="s">}</span>
106 93 <span class="k">elsif</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} =~ <span class="q">/^Cmpds$/i</span><span class="s">)</span> <span class="s">{</span>
107 94 <span class="i">SplitSDFileByNumOfCmpds</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span>
108 95 <span class="s">}</span>
109 96 <span class="s">}</span>
110 97
111 98 <span class="c"># Split SD into specified number of files...</span>
112 99 <span class="c">#</span>
113 <a name="SplitSDFileByNumOfFiles-"></a> 100 <span class="k">sub </span><span class="m">SplitSDFileByNumOfFiles</span> <span class="s">{</span>
114 101 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
115 102 <span class="k">my</span><span class="s">(</span><span class="i">$SDFile</span><span class="cm">,</span> <span class="i">$CmpdCount</span><span class="cm">,</span> <span class="i">$MaxCmpdsPerFile</span><span class="cm">,</span> <span class="i">$MaxNumOfFiles</span><span class="s">)</span><span class="sc">;</span>
116 103
117 104 <span class="i">$SDFile</span> = <span class="i">$SDFilesList</span>[<span class="i">$FileIndex</span>]<span class="sc">;</span>
118 105
119 106 <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>
120 107 <span class="k">warn</span> <span class="q">&quot;Warning: Ignoring file $SDFile: Couldn&#39;t open it: $! \n&quot;</span><span class="sc">;</span>
121 108 <span class="k">return</span><span class="sc">;</span>
122 109 <span class="s">}</span>
123 110
124 111 <span class="i">$MaxNumOfFiles</span> = <span class="i">$OptionsInfo</span>{<span class="w">NumOfFiles</span>}<span class="sc">;</span>
125 112
126 113 <span class="c"># Count number of compounds to figure out maximum number of compound per file...</span>
127 114 <span class="i">$CmpdCount</span> = <span class="n">0</span><span class="sc">;</span>
128 115 <span class="k">while</span> <span class="s">(</span><span class="q">&lt;SDFILE&gt;</span><span class="s">)</span> <span class="s">{</span>
129 116 <span class="k">if</span> <span class="s">(</span><span class="q">/^\$\$\$\$/</span><span class="s">)</span> <span class="s">{</span>
130 117 <span class="i">$CmpdCount</span>++<span class="sc">;</span>
131 118 <span class="s">}</span>
132 119 <span class="s">}</span>
133 120 <span class="k">close</span> <span class="w">SDFILE</span><span class="sc">;</span>
134 121
135 122 <span class="k">if</span> <span class="s">(</span><span class="i">$CmpdCount</span> &lt; <span class="i">$MaxNumOfFiles</span><span class="s">)</span> <span class="s">{</span>
136 123 <span class="k">warn</span> <span class="q">&quot;Warning: Ignoring file $SDFile: Total number of compounds, $CmpdCount, is smaller than number of new files, $MaxNumOfFiles\n&quot;</span><span class="sc">;</span>
137 124 <span class="k">return</span><span class="sc">;</span>
138 125 <span class="s">}</span>
139 126
140 127 <span class="i">$MaxCmpdsPerFile</span> = <span class="k">int</span> <span class="i">$CmpdCount</span> / <span class="i">$MaxNumOfFiles</span><span class="sc">;</span>
141 128
142 129 <span class="i">SplitSDFileByNumOfFilesAndCmpds</span><span class="s">(</span><span class="i">$FileIndex</span><span class="cm">,</span> <span class="i">$MaxNumOfFiles</span><span class="cm">,</span> <span class="i">$MaxCmpdsPerFile</span><span class="s">)</span><span class="sc">;</span>
143 130 <span class="s">}</span>
144 131
145 132 <span class="c"># Split SD into files containing specified number of compounds...</span>
146 133 <span class="c">#</span>
147 <a name="SplitSDFileByNumOfCmpds-"></a> 134 <span class="k">sub </span><span class="m">SplitSDFileByNumOfCmpds</span> <span class="s">{</span>
148 135 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
149 136
150 137 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">NumOfCmpds</span>} == <span class="n">1</span><span class="s">)</span> <span class="s">{</span>
151 138 <span class="i">SplitSDFileByOneCmpdPerFile</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span>
152 139 <span class="s">}</span>
153 140 <span class="k">else</span> <span class="s">{</span>
154 141 <span class="i">SplitSDFileByNumOfCmpdsPerFile</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span>
155 142 <span class="s">}</span>
156 143 <span class="s">}</span>
157 144
158 145 <span class="c"># Split SD into files containing one compound per file...</span>
159 146 <span class="c">#</span>
160 <a name="SplitSDFileByOneCmpdPerFile-"></a> 147 <span class="k">sub </span><span class="m">SplitSDFileByOneCmpdPerFile</span> <span class="s">{</span>
161 148 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
162 149 <span class="k">my</span><span class="s">(</span><span class="i">$SDFile</span><span class="cm">,</span> <span class="i">$NewSDFile</span><span class="cm">,</span> <span class="i">$NewSDFileRoot</span><span class="cm">,</span> <span class="i">$FileExt</span><span class="cm">,</span> <span class="i">$OutFileRoot</span><span class="cm">,</span> <span class="i">$OverwriteFiles</span><span class="cm">,</span> <span class="i">$UseDataField</span><span class="cm">,</span> <span class="i">$DataFieldName</span><span class="cm">,</span> <span class="i">$UseMolName</span><span class="cm">,</span> <span class="i">$CmpdCount</span><span class="cm">,</span> <span class="i">$CmpdString</span><span class="cm">,</span> <span class="i">@CmpdLines</span><span class="cm">,</span> <span class="i">%DataFieldValues</span><span class="s">)</span><span class="sc">;</span>
163 150
164 151 <span class="i">$SDFile</span> = <span class="i">$SDFilesList</span>[<span class="i">$FileIndex</span>]<span class="sc">;</span>
165 152
166 153 <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>
167 154 <span class="k">warn</span> <span class="q">&quot;Warning: Ignoring file $SDFile: Couldn&#39;t open it: $! \n&quot;</span><span class="sc">;</span>
168 155 <span class="k">return</span><span class="sc">;</span>
169 156 <span class="s">}</span>
170 157
171 158 <span class="k">print</span> <span class="q">&quot;\n&quot;</span><span class="sc">;</span>
172 159
173 160 <span class="i">$CmpdCount</span> = <span class="n">0</span><span class="sc">;</span>
174 161
175 162 <span class="i">$FileExt</span> = <span class="i">$SDFilesInfo</span>{<span class="w">FileExt</span>}[<span class="i">$FileIndex</span>]<span class="sc">;</span>
176 163
177 164 <span class="i">$OutFileRoot</span> = <span class="i">$SDFilesInfo</span>{<span class="w">OutFileRoot</span>}[<span class="i">$FileIndex</span>]<span class="sc">;</span>
178 165 <span class="i">$OverwriteFiles</span> = <span class="i">$OptionsInfo</span>{<span class="w">OverwriteFiles</span>}<span class="sc">;</span>
179 166
180 167 <span class="i">$UseDataField</span> = <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">CmpdsMode</span>} =~ <span class="q">/^DataField$/i</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span>
181 168 <span class="i">$DataFieldName</span> = <span class="i">$OptionsInfo</span>{<span class="w">DataField</span>}<span class="sc">;</span>
182 169
183 170 <span class="i">$UseMolName</span> = <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">CmpdsMode</span>} =~ <span class="q">/^MolName$/i</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span>
184 171
185 172 <span class="j">CMPDSTRING:</span> <span class="k">while</span> <span class="s">(</span><span class="i">$CmpdString</span> = <span class="i">ReadCmpdString</span><span class="s">(</span>\<span class="i">*SDFILE</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
186 173 <span class="i">$CmpdCount</span>++<span class="sc">;</span>
187 174
188 175 <span class="c"># Setup SD file name...</span>
189 176 <span class="i">$NewSDFileRoot</span> = <span class="q">&#39;&#39;</span><span class="sc">;</span>
190 177 <span class="k">if</span> <span class="s">(</span><span class="i">$UseDataField</span><span class="s">)</span> <span class="s">{</span>
191 178 <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">&quot;\n&quot;</span><span class="cm">,</span> <span class="i">$CmpdString</span><span class="sc">;</span>
192 179 <span class="i">%DataFieldValues</span> = <span class="i">GetCmpdDataHeaderLabelsAndValues</span><span class="s">(</span>\<span class="i">@CmpdLines</span><span class="s">)</span><span class="sc">;</span>
193 180 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$DataFieldValues</span>{<span class="i">$DataFieldName</span>}<span class="s">)</span> <span class="s">{</span>
194 181 <span class="i">$NewSDFileRoot</span> = <span class="i">$DataFieldValues</span>{<span class="i">$DataFieldName</span>}<span class="sc">;</span>
195 182 <span class="s">}</span>
196 183 <span class="s">}</span>
197 184 <span class="k">elsif</span> <span class="s">(</span><span class="i">$UseMolName</span><span class="s">)</span> <span class="s">{</span>
198 185 <span class="i">@CmpdLines</span> = <span class="k">split</span> <span class="q">&quot;\n&quot;</span><span class="cm">,</span> <span class="i">$CmpdString</span><span class="sc">;</span>
199 186 <span class="i">$NewSDFileRoot</span> = <span class="i">$CmpdLines</span>[<span class="n">0</span>]<span class="sc">;</span>
200 187 <span class="s">}</span>
201 188
202 189 <span class="c"># Check for any invalid file name characters in data field or molname values...</span>
203 190 <span class="k">if</span> <span class="s">(</span><span class="i">$NewSDFileRoot</span> &amp;&amp; <span class="i">$NewSDFileRoot</span> =~ <span class="q">/[^a-zA-Z0-9_]/</span><span class="s">)</span> <span class="s">{</span>
204 191 <span class="i">$NewSDFileRoot</span> =~ <span class="q">s/[^a-zA-Z0-9_]//g</span><span class="sc">;</span>
205 192 <span class="s">}</span>
206 193
207 194 <span class="c"># Fall back plan for SD file name...</span>
208 195 <span class="k">if</span> <span class="s">(</span>!<span class="i">$NewSDFileRoot</span><span class="s">)</span> <span class="s">{</span>
209 196 <span class="i">$NewSDFileRoot</span> = <span class="q">&quot;${OutFileRoot}Cmpd${CmpdCount}&quot;</span><span class="sc">;</span>
210 197 <span class="s">}</span>
211 198
212 199 <span class="i">$NewSDFile</span> = <span class="q">&quot;${NewSDFileRoot}.${FileExt}&quot;</span><span class="sc">;</span>
213 200
214 201 <span class="k">if</span> <span class="s">(</span>!<span class="i">$OverwriteFiles</span><span class="s">)</span> <span class="s">{</span>
215 202 <span class="k">if</span> <span class="s">(</span><span class="k">-e</span> <span class="i">$NewSDFile</span><span class="s">)</span> <span class="s">{</span>
216 203 <span class="k">warn</span> <span class="q">&quot;Warning: Ignoring compound number, $CmpdCount, in $SDFile: New SD file, $NewSDFile, already exists\n&quot;</span><span class="sc">;</span>
217 204 <span class="k">next</span> <span class="j">CMPDSTRING</span><span class="sc">;</span>
218 205 <span class="s">}</span>
219 206 <span class="s">}</span>
220 207
221 208 <span class="c"># Write out new SD file...</span>
222 209
223 210 <span class="k">print</span> <span class="q">&quot;Generating $NewSDFile file\n&quot;</span><span class="sc">;</span>
224 211 <span class="k">open</span> <span class="w">NEWSDFILE</span><span class="cm">,</span> <span class="q">&quot;&gt;$NewSDFile&quot;</span> <span class="k">or</span> <span class="k">die</span> <span class="q">&quot;Error: Can&#39;t open $NewSDFile: $! \n&quot;</span><span class="sc">;</span>
225 212 <span class="k">print</span> <span class="i">NEWSDFILE</span> <span class="q">&quot;$CmpdString\n&quot;</span><span class="sc">;</span>
226 213 <span class="k">close</span> <span class="w">NEWSDFILE</span><span class="sc">;</span>
227 214
228 215 <span class="s">}</span>
229 216 <span class="k">close</span> <span class="w">SDFILE</span><span class="sc">;</span>
230 217 <span class="s">}</span>
231 218
232 219 <span class="c"># Split SD into files containing specified number of compounds per file...</span>
233 220 <span class="c">#</span>
234 <a name="SplitSDFileByNumOfCmpdsPerFile-"></a> 221 <span class="k">sub </span><span class="m">SplitSDFileByNumOfCmpdsPerFile</span> <span class="s">{</span>
235 222 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
236 223 <span class="k">my</span><span class="s">(</span><span class="i">$SDFile</span><span class="cm">,</span> <span class="i">$CmpdCount</span><span class="cm">,</span> <span class="i">$MaxCmpdsPerFile</span><span class="cm">,</span> <span class="i">$MaxNumOfFiles</span><span class="s">)</span><span class="sc">;</span>
237 224
238 225 <span class="i">$SDFile</span> = <span class="i">$SDFilesList</span>[<span class="i">$FileIndex</span>]<span class="sc">;</span>
239 226
240 227 <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>
241 228 <span class="k">warn</span> <span class="q">&quot;Warning: Ignoring file $SDFile: Couldn&#39;t open it: $! \n&quot;</span><span class="sc">;</span>
242 229 <span class="k">return</span><span class="sc">;</span>
243 230 <span class="s">}</span>
244 231
245 232 <span class="i">$MaxCmpdsPerFile</span> = <span class="i">$OptionsInfo</span>{<span class="w">NumOfCmpds</span>}<span class="sc">;</span>
246 233
247 234 <span class="c"># Count number of compounds to figure out maximum number of files...</span>
248 235 <span class="i">$CmpdCount</span> = <span class="n">0</span><span class="sc">;</span>
249 236 <span class="k">while</span> <span class="s">(</span><span class="q">&lt;SDFILE&gt;</span><span class="s">)</span> <span class="s">{</span>
250 237 <span class="k">if</span> <span class="s">(</span><span class="q">/^\$\$\$\$/</span><span class="s">)</span> <span class="s">{</span>
251 238 <span class="i">$CmpdCount</span>++<span class="sc">;</span>
252 239 <span class="s">}</span>
253 240 <span class="s">}</span>
254 241 <span class="k">close</span> <span class="w">SDFILE</span><span class="sc">;</span>
255 242
256 243 <span class="i">$MaxNumOfFiles</span> = <span class="k">int</span> <span class="i">$CmpdCount</span> / <span class="i">$MaxCmpdsPerFile</span><span class="sc">;</span>
257 244
258 245 <span class="k">if</span> <span class="s">(</span><span class="s">(</span><span class="i">$MaxNumOfFiles</span> * <span class="i">$MaxCmpdsPerFile</span><span class="s">)</span> &lt; <span class="i">$CmpdCount</span><span class="s">)</span> <span class="s">{</span>
259 246 <span class="i">$MaxNumOfFiles</span>++<span class="sc">;</span>
260 247 <span class="s">}</span>
261 248
262 249 <span class="k">if</span> <span class="s">(</span><span class="i">$CmpdCount</span> &lt;= <span class="i">$MaxCmpdsPerFile</span><span class="s">)</span> <span class="s">{</span>
263 250 <span class="k">warn</span> <span class="q">&quot;Warning: Ignoring file $SDFile: Total number of compounds, $CmpdCount, is &lt;= specified number of compunds per file, $MaxCmpdsPerFile\n&quot;</span><span class="sc">;</span>
264 251 <span class="k">return</span><span class="sc">;</span>
265 252 <span class="s">}</span>
266 253
267 254 <span class="i">SplitSDFileByNumOfFilesAndCmpds</span><span class="s">(</span><span class="i">$FileIndex</span><span class="cm">,</span> <span class="i">$MaxNumOfFiles</span><span class="cm">,</span> <span class="i">$MaxCmpdsPerFile</span><span class="s">)</span><span class="sc">;</span>
268 255 <span class="s">}</span>
269 256
270 257 <span class="c"># Split SD files into specified number of files with specified number of compounds</span>
271 258 <span class="c"># in each file...</span>
272 259 <span class="c">#</span>
273 <a name="SplitSDFileByNumOfFilesAndCmpds-"></a> 260 <span class="k">sub </span><span class="m">SplitSDFileByNumOfFilesAndCmpds</span> <span class="s">{</span>
274 261 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="cm">,</span> <span class="i">$NumOfFiles</span><span class="cm">,</span> <span class="i">$NumOfCmpdsPerFile</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
275 262 <span class="k">my</span><span class="s">(</span><span class="i">$SDFile</span><span class="cm">,</span> <span class="i">$CmpdCount</span><span class="cm">,</span> <span class="i">$NewFileIndex</span><span class="cm">,</span> <span class="i">$NewFileName</span><span class="cm">,</span> <span class="i">$MaxCmpdsCount</span><span class="cm">,</span> <span class="i">@NewSDFilesList</span><span class="s">)</span><span class="sc">;</span>
276 263
277 264 <span class="i">$SDFile</span> = <span class="i">$SDFilesList</span>[<span class="i">$FileIndex</span>]<span class="sc">;</span>
278 265
279 266 <span class="k">if</span> <span class="s">(</span>!<span class="k">open</span> <span class="w">SDFILE</span><span class="cm">,</span> <span class="q">&quot;$SDFile&quot;</span><span class="s">)</span> <span class="s">{</span>
280 267 <span class="k">warn</span> <span class="q">&quot;Warning: Ignoring file $SDFile: Couldn&#39;t open it: $! \n&quot;</span><span class="sc">;</span>
281 268 <span class="k">return</span><span class="sc">;</span>
282 269 <span class="s">}</span>
283 270
284 271 <span class="c"># Setup new file names list...</span>
285 272 <span class="i">@NewSDFilesList</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
286 273 <span class="k">for</span> <span class="i">$NewFileIndex</span> <span class="s">(</span><span class="n">1</span> .. <span class="i">$NumOfFiles</span><span class="s">)</span> <span class="s">{</span>
287 274 <span class="i">$NewFileName</span> = <span class="i">$SDFilesInfo</span>{<span class="w">OutFileRoot</span>}[<span class="i">$FileIndex</span>] . <span class="q">&quot;Part${NewFileIndex}.&quot;</span> . <span class="i">$SDFilesInfo</span>{<span class="w">FileExt</span>}[<span class="i">$FileIndex</span>]<span class="sc">;</span>
288 275 <span class="k">if</span> <span class="s">(</span>!<span class="i">$OptionsInfo</span>{<span class="w">OverwriteFiles</span>}<span class="s">)</span> <span class="s">{</span>
289 276 <span class="k">if</span> <span class="s">(</span><span class="k">-e</span> <span class="i">$NewFileName</span><span class="s">)</span> <span class="s">{</span>
290 277 <span class="k">warn</span> <span class="q">&quot;Warning: Ignoring file $SDFile: New SD file, $NewFileName, already exists\n&quot;</span><span class="sc">;</span>
291 278 <span class="k">return</span><span class="sc">;</span>
292 279 <span class="s">}</span>
293 280 <span class="s">}</span>
294 281 <span class="k">push</span> <span class="i">@NewSDFilesList</span><span class="cm">,</span> <span class="i">$NewFileName</span><span class="sc">;</span>
295 282 <span class="s">}</span>
296 283
297 284 <span class="i">$MaxCmpdsCount</span> = <span class="i">$NumOfCmpdsPerFile</span><span class="sc">;</span>
298 285
299 286 <span class="i">$CmpdCount</span> = <span class="n">0</span><span class="sc">;</span>
300 287 <span class="i">$NewFileIndex</span> = <span class="n">1</span><span class="sc">;</span>
301 288
302 289 <span class="k">open</span> <span class="w">NEWSDFILE</span><span class="cm">,</span> <span class="q">&quot;&gt;$NewSDFilesList[$NewFileIndex - 1]&quot;</span> <span class="k">or</span> <span class="k">die</span> <span class="q">&quot;Error: Can&#39;t open $NewSDFilesList[$NewFileIndex -1]: $! \n&quot;</span><span class="sc">;</span>
303 290 <span class="k">print</span> <span class="q">&quot;\nGenerating $NewSDFilesList[$NewFileIndex - 1] file\n&quot;</span><span class="sc">;</span>
304 291
305 292 <span class="k">open</span> <span class="w">SDFILE</span><span class="cm">,</span> <span class="q">&quot;$SDFile&quot;</span> <span class="k">or</span> <span class="k">die</span> <span class="q">&quot;Error: Can&#39;t open $SDFile: $! \n&quot;</span><span class="sc">;</span>
306 293
307 294 <span class="k">while</span> <span class="s">(</span><span class="q">&lt;SDFILE&gt;</span><span class="s">)</span> <span class="s">{</span>
308 295 <span class="q">s/(\r\n)|(\r)/\n/g</span><span class="sc">;</span>
309 296 <span class="k">print</span> <span class="i">NEWSDFILE</span><span class="sc">;</span>
310 297
311 298 <span class="k">if</span> <span class="s">(</span> <span class="q">/^\$\$\$\$/</span> <span class="s">)</span> <span class="s">{</span>
312 299 <span class="i">$CmpdCount</span>++<span class="sc">;</span>
313 300 <span class="k">if</span> <span class="s">(</span><span class="i">$NewFileIndex</span> &lt;= <span class="i">$NumOfFiles</span><span class="s">)</span> <span class="s">{</span>
314 301 <span class="k">if</span> <span class="s">(</span><span class="i">$CmpdCount</span> &gt;= <span class="i">$MaxCmpdsCount</span><span class="s">)</span> <span class="s">{</span>
315 302 <span class="k">if</span> <span class="s">(</span><span class="i">$NewFileIndex</span> &lt; <span class="i">$NumOfFiles</span><span class="s">)</span> <span class="s">{</span>
316 303 <span class="k">close</span> <span class="w">NEWSDFILE</span><span class="sc">;</span>
317 304 <span class="s">}</span>
318 305 <span class="i">$NewFileIndex</span>++<span class="sc">;</span>
319 306 <span class="i">$MaxCmpdsCount</span> = <span class="i">$NumOfCmpdsPerFile</span> * <span class="i">$NewFileIndex</span><span class="sc">;</span>
320 307
321 308 <span class="k">if</span> <span class="s">(</span><span class="i">$NewFileIndex</span> &lt;= <span class="i">$NumOfFiles</span><span class="s">)</span> <span class="s">{</span>
322 309 <span class="k">open</span> <span class="w">NEWSDFILE</span><span class="cm">,</span> <span class="q">&quot;&gt;$NewSDFilesList[$NewFileIndex - 1]&quot;</span> <span class="k">or</span> <span class="k">die</span> <span class="q">&quot;Error: Can&#39;t open $NewSDFilesList[$NewFileIndex - 1]: $! \n&quot;</span><span class="sc">;</span>
323 310 <span class="k">print</span> <span class="q">&quot;Generating $NewSDFilesList[$NewFileIndex - 1] file...\n&quot;</span><span class="sc">;</span>
324 311 <span class="s">}</span>
325 312 <span class="s">}</span>
326 313 <span class="s">}</span>
327 314 <span class="s">}</span>
328 315 <span class="s">}</span>
329 316 <span class="k">close</span> <span class="w">NEWSDFILE</span><span class="sc">;</span>
330 317 <span class="s">}</span>
331 318
332 319 <span class="c"># Retrieve information about SD files...</span>
333 320 <span class="c">#</span>
334 <a name="RetrieveSDFilesInfo-"></a> 321 <span class="k">sub </span><span class="m">RetrieveSDFilesInfo</span> <span class="s">{</span>
335 322 <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">$FileDir</span><span class="cm">,</span> <span class="i">$FileName</span><span class="cm">,</span> <span class="i">$FileExt</span><span class="cm">,</span> <span class="i">$OutFileRoot</span><span class="s">)</span><span class="sc">;</span>
336 323
337 324 <span class="i">%SDFilesInfo</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
338 325 <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">FileOkay</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
339 326 <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">FileExt</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
340 327 <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">OutFileRoot</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
341 328
342 329 <span class="j">FILELIST:</span> <span class="k">for</span> <span class="i">$Index</span> <span class="s">(</span><span class="n">0</span> .. <span class="i">$#SDFilesList</span><span class="s">)</span> <span class="s">{</span>
343 330 <span class="i">$SDFile</span> = <span class="i">$SDFilesList</span>[<span class="i">$Index</span>]<span class="sc">;</span>
344 331
345 332 <span class="i">$SDFilesInfo</span>{<span class="w">FileOkay</span>}[<span class="i">$Index</span>] = <span class="n">0</span><span class="sc">;</span>
346 333 <span class="i">$SDFilesInfo</span>{<span class="w">FileExt</span>}[<span class="i">$Index</span>] = <span class="q">&#39;&#39;</span><span class="sc">;</span>
347 334 <span class="i">$SDFilesInfo</span>{<span class="w">OutFileRoot</span>}[<span class="i">$Index</span>] = <span class="q">&#39;&#39;</span><span class="sc">;</span>
348 335
349 336 <span class="i">$SDFile</span> = <span class="i">$SDFilesList</span>[<span class="i">$Index</span>]<span class="sc">;</span>
350 337 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="k">-e</span> <span class="i">$SDFile</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
351 338 <span class="k">warn</span> <span class="q">&quot;Warning: Ignoring file $SDFile: It doesn&#39;t exist\n&quot;</span><span class="sc">;</span>
352 339 <span class="k">next</span> <span class="j">FILELIST</span><span class="sc">;</span>
353 340 <span class="s">}</span>
354 341 <span class="k">if</span> <span class="s">(</span>!<span class="i">CheckFileType</span><span class="s">(</span><span class="i">$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>
355 342 <span class="k">warn</span> <span class="q">&quot;Warning: Ignoring file $SDFile: It&#39;s not a SD file\n&quot;</span><span class="sc">;</span>
356 343 <span class="k">next</span> <span class="j">FILELIST</span><span class="sc">;</span>
357 344 <span class="s">}</span>
358 345
359 346 <span class="c"># Setup output file root...</span>
360 347 <span class="i">$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>
361 348 <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>
362 349
363 350 <span class="k">if</span> <span class="s">(</span><span class="i">$OptionsInfo</span>{<span class="w">OutFileRoot</span>} &amp;&amp; <span class="s">(</span><span class="i">@SDFilesList</span> == <span class="n">1</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
364 351 <span class="k">my</span> <span class="s">(</span><span class="i">$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">$OptionsInfo</span>{<span class="w">OutFileRoot</span>}<span class="s">)</span><span class="sc">;</span>
365 352 <span class="k">if</span> <span class="s">(</span><span class="i">$RootFileName</span> &amp;&amp; <span class="i">$RootFileExt</span><span class="s">)</span> <span class="s">{</span>
366 353 <span class="i">$FileName</span> = <span class="i">$RootFileName</span><span class="sc">;</span>
367 354 <span class="s">}</span>
368 355 <span class="k">else</span> <span class="s">{</span>
369 356 <span class="i">$FileName</span> = <span class="i">$OptionsInfo</span>{<span class="w">OutFileRoot</span>}<span class="sc">;</span>
370 357 <span class="s">}</span>
371 358 <span class="i">$OutFileRoot</span> = <span class="i">$FileName</span><span class="sc">;</span>
372 359 <span class="s">}</span>
373 360 <span class="k">else</span> <span class="s">{</span>
374 361 <span class="i">$OutFileRoot</span> = <span class="q">&quot;$FileName&quot;</span><span class="sc">;</span>
375 362 <span class="s">}</span>
376 363
377 364 <span class="i">$SDFilesInfo</span>{<span class="w">FileOkay</span>}[<span class="i">$Index</span>] = <span class="n">1</span><span class="sc">;</span>
378 365 <span class="i">$SDFilesInfo</span>{<span class="w">FileExt</span>}[<span class="i">$Index</span>] = <span class="i">$FileExt</span><span class="sc">;</span>
379 366 <span class="i">$SDFilesInfo</span>{<span class="w">OutFileRoot</span>}[<span class="i">$Index</span>] = <span class="i">$OutFileRoot</span><span class="sc">;</span>
380 367 <span class="s">}</span>
381 368 <span class="s">}</span>
382 369
383 370 <span class="c"># Process option values...</span>
384 <a name="ProcessOptions-"></a> 371 <span class="k">sub </span><span class="m">ProcessOptions</span> <span class="s">{</span>
385 372 <span class="i">%OptionsInfo</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
386 373
387 374 <span class="i">$OptionsInfo</span>{<span class="w">Mode</span>} = <span class="i">$Options</span>{<span class="w">mode</span>}<span class="sc">;</span>
388 375
389 376 <span class="i">$OptionsInfo</span>{<span class="w">CmpdsMode</span>} = <span class="i">$Options</span>{<span class="w">cmpdsmode</span>}<span class="sc">;</span>
390 377
391 378 <span class="i">$OptionsInfo</span>{<span class="w">NumOfFiles</span>} = <span class="i">$Options</span>{<span class="w">numfiles</span>}<span class="sc">;</span>
392 379 <span class="i">$OptionsInfo</span>{<span class="w">NumOfCmpds</span>} = <span class="i">$Options</span>{<span class="w">numcmpds</span>}<span class="sc">;</span>
393 380
394 381 <span class="i">$OptionsInfo</span>{<span class="w">DataField</span>} = <span class="q">&#39;&#39;</span><span class="sc">;</span>
395 382 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">mode</span>} =~ <span class="q">/^Cmpds$/i</span> &amp;&amp; <span class="i">$Options</span>{<span class="w">cmpdsmode</span>} =~ <span class="q">/^DataField$/i</span><span class="s">)</span> <span class="s">{</span>
396 383 <span class="k">if</span> <span class="s">(</span>!<span class="i">$Options</span>{<span class="w">datafield</span>}<span class="s">)</span> <span class="s">{</span>
397 384 <span class="k">die</span> <span class="q">&quot;Error: You must specify a value for \&quot;-d, --DataField\&quot; option in \&quot;DataField\&quot; value of \&quot;-c, --CmpdsMode\&quot; during \&quot;Cmpds\&quot; \&quot;-m, --mode\&quot; value. \n&quot;</span><span class="sc">;</span>
398 385 <span class="s">}</span>
399 386 <span class="i">$OptionsInfo</span>{<span class="w">DataField</span>} = <span class="i">$Options</span>{<span class="w">datafield</span>}<span class="sc">;</span>
400 387 <span class="s">}</span>
401 388
402 389 <span class="i">$OptionsInfo</span>{<span class="w">OverwriteFiles</span>} = <span class="i">$Options</span>{<span class="w">overwrite</span>} ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span>
403 390
404 391 <span class="i">$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="n">0</span><span class="sc">;</span>
405 392 <span class="s">}</span>
406 393
407 394
408 395 <span class="c"># Setup script usage and retrieve command line arguments specified using various options...</span>
409 <a name="SetupScriptUsage-"></a> 396 <span class="k">sub </span><span class="m">SetupScriptUsage</span> <span class="s">{</span>
410 397
411 398 <span class="c"># Retrieve all the options...</span>
412 399 <span class="i">%Options</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
413 400
414 401 <span class="i">$Options</span>{<span class="w">cmpdsmode</span>} = <span class="q">&#39;RootPrefix&#39;</span><span class="sc">;</span>
415 402 <span class="i">$Options</span>{<span class="w">mode</span>} = <span class="q">&#39;Files&#39;</span><span class="sc">;</span>
416 403
417 404 <span class="i">$Options</span>{<span class="w">numfiles</span>} = <span class="n">2</span><span class="sc">;</span>
418 405 <span class="i">$Options</span>{<span class="w">numcmpds</span>} = <span class="n">1</span><span class="sc">;</span>
419 406
420 407
421 408 <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;cmpdsmode|c=s&quot;</span><span class="cm">,</span> <span class="q">&quot;datafield|d=s&quot;</span><span class="cm">,</span> <span class="q">&quot;help|h&quot;</span><span class="cm">,</span> <span class="q">&quot;mode|m=s&quot;</span><span class="cm">,</span> <span class="q">&quot;numfiles|n=i&quot;</span><span class="cm">,</span> <span class="q">&quot;numcmpds=i&quot;</span><span class="cm">,</span> <span class="q">&quot;overwrite|o&quot;</span><span class="cm">,</span> <span class="q">&quot;root|r=s&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>
422 409 <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 $ScriptName -h\&quot; command and try again...\n&quot;</span><span class="sc">;</span>
423 410 <span class="s">}</span>
424 411 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">workingdir</span>}<span class="s">)</span> <span class="s">{</span>
425 412 <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>
426 413 <span class="k">die</span> <span class="q">&quot;Error: The value specified, $Options{workingdir}, for option \&quot;-w --workingdir\&quot; is not a directory name.\n&quot;</span><span class="sc">;</span>
427 414 <span class="s">}</span>
428 415 <span class="k">chdir</span> <span class="i">$Options</span>{<span class="w">workingdir</span>} <span class="k">or</span> <span class="k">die</span> <span class="q">&quot;Error: Error: Couldn&#39;t chdir $Options{workingdir}: $! \n&quot;</span><span class="sc">;</span>
429 416 <span class="s">}</span>
430 417 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">cmpdsmode</span>} !~ <span class="q">/^(DataField|MolName|RootPrefix)$/i</span><span class="s">)</span> <span class="s">{</span>
431 418 <span class="k">die</span> <span class="q">&quot;Error: The value specified, $Options{cmpdsmode}, for option \&quot;-c, --CmpdsMode\&quot; is not valid. Allowed values: DataField, MolName, RootPrefix\n&quot;</span><span class="sc">;</span>
432 419 <span class="s">}</span>
433 420 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">mode</span>} !~ <span class="q">/^(Cmpds|Files)$/i</span><span class="s">)</span> <span class="s">{</span>
434 421 <span class="k">die</span> <span class="q">&quot;Error: The value specified, $Options{mode}, for option \&quot;-m, --mode\&quot; is not valid. Allowed values: Cmpds, Files\n&quot;</span><span class="sc">;</span>
435 422 <span class="s">}</span>
436 423 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">numfiles</span>} &lt; <span class="n">2</span><span class="s">)</span> <span class="s">{</span>
437 424 <span class="k">die</span> <span class="q">&quot;Error: The value specified, $Options{numfiles}, for option \&quot;-n --numfiles\&quot; is not valid. Allowed values: &gt;= 2 \n&quot;</span><span class="sc">;</span>
438 425 <span class="s">}</span>
439 426 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">numcmpds</span>} &lt; <span class="n">1</span><span class="s">)</span> <span class="s">{</span>
440 427 <span class="k">die</span> <span class="q">&quot;Error: The value specified, $Options{numcmpds}, for option \&quot;-n --numcmpds\&quot; is not valid. Allowed values: &gt;= 1 \n&quot;</span><span class="sc">;</span>
441 428 <span class="s">}</span>
442 429 <span class="s">}</span>
443 430
444 <a name="EOF-"></a></pre>
445 <p>&nbsp;</p>
446 <br />
447 <center>
448 <img src="../../../images/h2o2.png">
449 </center>
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