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|  | 13 <pre> | 
|  | 14    1 #!/usr/bin/perl -w | 
|  | 15    2 <span class="c">#</span> | 
|  | 16    3 <span class="c"># $RCSfile: JoinSDFiles.pl,v $</span> | 
|  | 17    4 <span class="c"># $Date: 2015/02/28 20:46:20 $</span> | 
|  | 18    5 <span class="c"># $Revision: 1.35 $</span> | 
|  | 19    6 <span class="c">#</span> | 
|  | 20    7 <span class="c"># Author: Manish Sud <msud@san.rr.com></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 <http://www.gnu.org/licenses/> 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">"$FindBin::Bin/../lib"</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">$0</span><span class="sc">;</span> | 
|  | 57   44 <span class="k">print</span> <span class="q">"\n$ScriptName:Starting...\n\n"</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> < <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">"$FindBin::Bin/$ScriptName"</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">"sdf sd"</span><span class="s">)</span><span class="sc">;</span> | 
|  | 68   55 <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> | 
|  | 69   56   <span class="k">die</span> <span class="q">"Error: Specify more than one SD file.\n"</span><span class="sc">;</span> | 
|  | 70   57 <span class="s">}</span> | 
|  | 71   58 | 
|  | 72   59 <span class="c"># Process options...</span> | 
|  | 73   60 <span class="k">print</span> <span class="q">"Processing options...\n"</span><span class="sc">;</span> | 
|  | 74   61 <span class="k">my</span><span class="s">(</span><span class="i">%OptionsInfo</span><span class="s">)</span><span class="sc">;</span> | 
|  | 75   62 <span class="i">ProcessOptions</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> | 
|  | 76   63 | 
|  | 77   64 <span class="c"># Setup information about input files...</span> | 
|  | 78   65 <span class="k">print</span> <span class="q">"Checking input SD files...\n"</span><span class="sc">;</span> | 
|  | 79   66 <span class="k">my</span><span class="s">(</span><span class="i">%SDFilesInfo</span><span class="s">)</span><span class="sc">;</span> | 
|  | 80   67 <span class="i">RetrieveSDFilesInfo</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> | 
|  | 81   68 | 
|  | 82   69 <span class="c"># Join files...</span> | 
|  | 83   70 <span class="k">print</span> <span class="q">"\nGenerating new SD file $OptionsInfo{NewSDFile}...\n"</span><span class="sc">;</span> | 
|  | 84   71 <span class="i">JoinSDFiles</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> | 
|  | 85   72 | 
|  | 86   73 <span class="k">print</span> <span class="q">"\n$ScriptName:Done...\n\n"</span><span class="sc">;</span> | 
|  | 87   74 | 
|  | 88   75 <span class="i">$EndTime</span> = <span class="w">new</span> <span class="w">Benchmark</span><span class="sc">;</span> | 
|  | 89   76 <span class="i">$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> | 
|  | 90   77 <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">$TotalTime</span><span class="s">)</span><span class="cm">,</span> <span class="q">"\n"</span><span class="sc">;</span> | 
|  | 91   78 | 
|  | 92   79 <span class="c">###############################################################################</span> | 
|  | 93   80 | 
|  | 94   81 <span class="c"># Join all valid SD files...</span> | 
|  | 95 <a name="JoinSDFiles-"></a>  82 <span class="k">sub </span><span class="m">JoinSDFiles</span> <span class="s">{</span> | 
|  | 96   83   <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="cm">,</span> <span class="i">$SDFile</span><span class="cm">,</span> <span class="i">$NewSDFile</span><span class="s">)</span><span class="sc">;</span> | 
|  | 97   84 | 
|  | 98   85   <span class="i">$NewSDFile</span> = <span class="i">$OptionsInfo</span>{<span class="w">NewSDFile</span>}<span class="sc">;</span> | 
|  | 99   86 | 
|  | 100   87   <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: Couldn't open $NewSDFile: $! \n"</span><span class="sc">;</span> | 
|  | 101   88   <span class="j">FILELIST:</span> <span class="k">for</span> <span class="i">$FileIndex</span> <span class="s">(</span><span class="n">0</span> .. <span class="i">$#SDFilesList</span><span class="s">)</span> <span class="s">{</span> | 
|  | 102   89     <span class="k">if</span> <span class="s">(</span>!<span class="i">$SDFilesInfo</span>{<span class="w">FileOkay</span>}[<span class="i">$FileIndex</span>]<span class="s">)</span> <span class="s">{</span> | 
|  | 103   90       <span class="k">next</span> <span class="j">FILELIST</span><span class="sc">;</span> | 
|  | 104   91     <span class="s">}</span> | 
|  | 105   92     <span class="i">$SDFile</span> = <span class="i">$SDFilesList</span>[<span class="i">$FileIndex</span>]<span class="sc">;</span> | 
|  | 106   93     <span class="k">print</span> <span class="q">"\nProcessing file $SDFile...\n"</span><span class="sc">;</span> | 
|  | 107   94 | 
|  | 108   95     <span class="k">open</span> <span class="w">SDFILE</span><span class="cm">,</span> <span class="q">"$SDFile"</span> <span class="k">or</span> <span class="k">die</span> <span class="q">"Error: Couldn't open $SDFile: $! \n"</span><span class="sc">;</span> | 
|  | 109   96     <span class="k">while</span> <span class="s">(</span><span class="q"><SDFILE></span><span class="s">)</span> <span class="s">{</span> | 
|  | 110   97       <span class="q">s/(\r\n)|(\r)/\n/g</span><span class="sc">;</span> | 
|  | 111   98       <span class="k">print</span> <span class="i">NEWSDFILE</span><span class="sc">;</span> | 
|  | 112   99     <span class="s">}</span> | 
|  | 113  100     <span class="k">close</span> <span class="w">SDFILE</span><span class="sc">;</span> | 
|  | 114  101   <span class="s">}</span> | 
|  | 115  102 | 
|  | 116  103   <span class="k">close</span> <span class="w">NEWSDFILE</span><span class="sc">;</span> | 
|  | 117  104 <span class="s">}</span> | 
|  | 118  105 | 
|  | 119  106 <span class="c"># Retrieve information about SD files...</span> | 
|  | 120 <a name="RetrieveSDFilesInfo-"></a> 107 <span class="k">sub </span><span class="m">RetrieveSDFilesInfo</span> <span class="s">{</span> | 
|  | 121  108   <span class="k">my</span><span class="s">(</span><span class="i">$Index</span><span class="cm">,</span> <span class="i">$SDFile</span><span class="s">)</span><span class="sc">;</span> | 
|  | 122  109 | 
|  | 123  110   <span class="i">%SDFilesInfo</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> | 
|  | 124  111   <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">FileOkay</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> | 
|  | 125  112 | 
|  | 126  113   <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> | 
|  | 127  114     <span class="i">$SDFilesInfo</span>{<span class="w">FileOkay</span>}[<span class="i">$Index</span>] = <span class="n">0</span><span class="sc">;</span> | 
|  | 128  115 | 
|  | 129  116     <span class="i">$SDFile</span> = <span class="i">$SDFilesList</span>[<span class="i">$Index</span>]<span class="sc">;</span> | 
|  | 130  117     <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="k">-e</span> <span class="i">$SDFile</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> | 
|  | 131  118       <span class="k">warn</span> <span class="q">"Warning: Ignoring file $SDFile: It doesn't exist\n"</span><span class="sc">;</span> | 
|  | 132  119       <span class="k">next</span> <span class="j">FILELIST</span><span class="sc">;</span> | 
|  | 133  120     <span class="s">}</span> | 
|  | 134  121     <span class="k">if</span> <span class="s">(</span>!<span class="i">CheckFileType</span><span class="s">(</span><span class="i">$SDFile</span><span class="cm">,</span> <span class="q">"sdf sd"</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> | 
|  | 135  122       <span class="k">warn</span> <span class="q">"Warning: Ignoring file $SDFile: It's not a SD file\n"</span><span class="sc">;</span> | 
|  | 136  123       <span class="k">next</span> <span class="j">FILELIST</span><span class="sc">;</span> | 
|  | 137  124     <span class="s">}</span> | 
|  | 138  125     <span class="k">if</span> <span class="s">(</span>! <span class="k">open</span> <span class="w">SDFILE</span><span class="cm">,</span> <span class="q">"$SDFile"</span><span class="s">)</span> <span class="s">{</span> | 
|  | 139  126       <span class="k">warn</span> <span class="q">"Warning: Ignoring file $SDFile: Couldn't open it: $! \n"</span><span class="sc">;</span> | 
|  | 140  127       <span class="k">next</span> <span class="j">FILELIST</span><span class="sc">;</span> | 
|  | 141  128     <span class="s">}</span> | 
|  | 142  129     <span class="k">close</span> <span class="w">SDFILE</span><span class="sc">;</span> | 
|  | 143  130 | 
|  | 144  131     <span class="i">$SDFilesInfo</span>{<span class="w">FileOkay</span>}[<span class="i">$Index</span>] = <span class="n">1</span><span class="sc">;</span> | 
|  | 145  132   <span class="s">}</span> | 
|  | 146  133 <span class="s">}</span> | 
|  | 147  134 | 
|  | 148  135 <span class="c"># Process option values...</span> | 
|  | 149 <a name="ProcessOptions-"></a> 136 <span class="k">sub </span><span class="m">ProcessOptions</span> <span class="s">{</span> | 
|  | 150  137   <span class="k">my</span><span class="s">(</span><span class="i">$FileDir</span><span class="cm">,</span> <span class="i">$FileName</span><span class="cm">,</span> <span class="i">$FileExt</span><span class="cm">,</span> <span class="i">$NewSDFile</span><span class="s">)</span><span class="sc">;</span> | 
|  | 151  138 | 
|  | 152  139   <span class="i">%OptionsInfo</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> | 
|  | 153  140 | 
|  | 154  141   <span class="i">$OptionsInfo</span>{<span class="w">OutFileRoot</span>} = <span class="i">$Options</span>{<span class="w">root</span>} ? <span class="i">$Options</span>{<span class="w">root</span>} <span class="co">:</span> <span class="k">undef</span><span class="sc">;</span> | 
|  | 155  142   <span class="i">$OptionsInfo</span>{<span class="w">Overwrite</span>} = <span class="i">$Options</span>{<span class="w">overwrite</span>} ? <span class="i">$Options</span>{<span class="w">overwrite</span>} <span class="co">:</span> <span class="k">undef</span><span class="sc">;</span> | 
|  | 156  143 | 
|  | 157  144   <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">root</span>}<span class="s">)</span> <span class="s">{</span> | 
|  | 158  145     <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">$FileExt</span> = <span class="q">""</span><span class="sc">;</span> | 
|  | 159  146     <span class="s">(</span><span class="i">$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">$Options</span>{<span class="w">root</span>}<span class="s">)</span><span class="sc">;</span> | 
|  | 160  147     <span class="k">if</span> <span class="s">(</span><span class="i">$FileName</span> && <span class="i">$FileExt</span><span class="s">)</span> <span class="s">{</span> | 
|  | 161  148       <span class="i">$NewSDFile</span> = <span class="i">$FileName</span> . <span class="q">"."</span> . <span class="i">$FileExt</span><span class="sc">;</span> | 
|  | 162  149     <span class="s">}</span> | 
|  | 163  150     <span class="k">else</span> <span class="s">{</span> | 
|  | 164  151       <span class="i">$NewSDFile</span> =  <span class="i">$Options</span>{<span class="w">root</span>} . <span class="q">".sdf"</span><span class="sc">;</span> | 
|  | 165  152     <span class="s">}</span> | 
|  | 166  153   <span class="s">}</span> | 
|  | 167  154   <span class="k">else</span> <span class="s">{</span> | 
|  | 168  155     <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">$FileExt</span> = <span class="q">""</span><span class="sc">;</span> | 
|  | 169  156     <span class="s">(</span><span class="i">$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">$SDFilesList</span>[<span class="n">0</span>]<span class="s">)</span><span class="sc">;</span> | 
|  | 170  157     <span class="i">$NewSDFile</span> = <span class="i">$FileName</span> . <span class="q">"1To"</span> . <span class="i">@SDFilesList</span> . <span class="q">"Joined.sdf"</span><span class="sc">;</span> | 
|  | 171  158   <span class="s">}</span> | 
|  | 172  159 | 
|  | 173  160   <span class="k">if</span> <span class="s">(</span>!<span class="i">$Options</span>{<span class="w">overwrite</span>}<span class="s">)</span> <span class="s">{</span> | 
|  | 174  161     <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> | 
|  | 175  162       <span class="k">die</span> <span class="q">"Error: The file $NewSDFile already exists.\n"</span><span class="sc">;</span> | 
|  | 176  163     <span class="s">}</span> | 
|  | 177  164   <span class="s">}</span> | 
|  | 178  165   <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">root</span>}<span class="s">)</span> <span class="s">{</span> | 
|  | 179  166     <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span> | 
|  | 180  167     <span class="k">for</span> <span class="i">$FileIndex</span> <span class="s">(</span><span class="n">0</span> .. <span class="i">$#SDFilesList</span><span class="s">)</span> <span class="s">{</span> | 
|  | 181  168       <span class="k">if</span> <span class="s">(</span><span class="k">lc</span><span class="s">(</span><span class="i">$NewSDFile</span><span class="s">)</span> <span class="k">eq</span> <span class="k">lc</span><span class="s">(</span><span class="i">$SDFilesList</span>[<span class="i">$FileIndex</span>]<span class="s">)</span><span class="s">)</span> <span class="s">{</span> | 
|  | 182  169         <span class="k">die</span> <span class="q">"Error: Output filename, $NewSDFile, is similar to a input file name.\nSpecify a different name using \"-r --root\" option or use default name.\n"</span><span class="sc">;</span> | 
|  | 183  170       <span class="s">}</span> | 
|  | 184  171     <span class="s">}</span> | 
|  | 185  172   <span class="s">}</span> | 
|  | 186  173   <span class="i">$OptionsInfo</span>{<span class="w">NewSDFile</span>} = <span class="i">$NewSDFile</span><span class="sc">;</span> | 
|  | 187  174 | 
|  | 188  175 <span class="s">}</span> | 
|  | 189  176 | 
|  | 190  177 <span class="c"># Setup script usage  and retrieve command line arguments specified using various options...</span> | 
|  | 191 <a name="SetupScriptUsage-"></a> 178 <span class="k">sub </span><span class="m">SetupScriptUsage</span> <span class="s">{</span> | 
|  | 192  179 | 
|  | 193  180   <span class="c"># Retrieve all the options...</span> | 
|  | 194  181   <span class="i">%Options</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> | 
|  | 195  182   <span class="k">if</span> <span class="s">(</span>!<span class="i">GetOptions</span><span class="s">(</span>\<span class="i">%Options</span><span class="cm">,</span> <span class="q">"help|h"</span><span class="cm">,</span> <span class="q">"overwrite|o"</span><span class="cm">,</span> <span class="q">"root|r=s"</span><span class="cm">,</span> <span class="q">"workingdir|w=s"</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> | 
|  | 196  183     <span class="k">die</span> <span class="q">"\nTo get a list of valid options and their values, use \"$ScriptName -h\" or\n\"perl -S $ScriptName -h\" command and try again...\n"</span><span class="sc">;</span> | 
|  | 197  184   <span class="s">}</span> | 
|  | 198  185   <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">workingdir</span>}<span class="s">)</span> <span class="s">{</span> | 
|  | 199  186     <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> | 
|  | 200  187       <span class="k">die</span> <span class="q">"Error: The value specified, $Options{workingdir}, for option \"-w --workingdir\" is not a directory name.\n"</span><span class="sc">;</span> | 
|  | 201  188     <span class="s">}</span> | 
|  | 202  189     <span class="k">chdir</span> <span class="i">$Options</span>{<span class="w">workingdir</span>} <span class="k">or</span> <span class="k">die</span> <span class="q">"Error: Couldn't chdir $Options{workingdir}: $! \n"</span><span class="sc">;</span> | 
|  | 203  190   <span class="s">}</span> | 
|  | 204  191 <span class="s">}</span> | 
|  | 205  192 | 
|  | 206 <a name="EOF-"></a></pre> | 
|  | 207 <p> </p> | 
|  | 208 <br /> | 
|  | 209 <center> | 
|  | 210 <img src="../../../images/h2o2.png"> | 
|  | 211 </center> | 
|  | 212 </body> | 
|  | 213 </html> |