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