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 (c) 2002&ndash;2025 by <a href="../index.html.ja">A.
  Miyoshi</a><br> All rights reserved.
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<div class="title">KUCRS</div>
<div class="subttl">&ndash; Knowledge-basing Utilities for Complex Reaction
 Systems &ndash;<br clear="right"></div>

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<div class="lang"><a href="getstrtd.htm.ja">Japanese</a></div>
<table cellspacing="0"><tr align="center">
 <td class="fold"><a href="index.htm.en">What is<br>KUCRS?</a></td>                 <td class="sm"></td>
 <td class="fold"><a href="overview.htm.en">Overview</a></td>                       <td class="sm"></td>
 <td class="fold"><a href="license.htm.en">Licensing</a></td>                       <td class="sm"></td>
 <td class="fold"><a href="distrib.htm.en">Distribution</a></td>                    <td class="sm"></td>
 <td class="sel">Getting<br>Started</td>                                            <td class="sm"></td>
 <td class="fold"><a href="building.htm.en">Build</a></td>                          <td class="sm"></td>
 <td class="fold"><a href="manual.htm.en">Input<br>Manual</a></td>                  <td class="sm"></td>
 <td class="fold"><a href="userguid.htm.en">User's<br>Guide</a></td>                <td class="sm"></td>
 <td class="fold"><a href="refman.htm.en">Reference<br>Manual</a></td>              <td class="sm"></td>
 <td class="fold"><a href="verhist.htm.en">Version<br>History</a><br clear="right"></td>
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<h1>Getting Started with KUCRS</h1>

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<blockquote>
 &nbsp; Here is an instruction to set up the KUCRS <b>on Windows</b>
 and to generate a detailed reaction mechanism using a sample input file.
 &nbsp; See <a href="building.htm.en">Build</a> page for an instruction
 on UNIX.
</blockquote>

<h2>1. Installation</h2>

<div class="ind1mgn">
 &nbsp; In the following instructions, KUCRS is assumed to be extracted
 in C:\KUCRS directory, although the location is arbitrary.
 &nbsp; If you extracted KUCRS in the different location, replace
 the C:\KUCRS with the directory where you actually extracted it.
 &nbsp; However, it is
 recommended NOT to extract under a folder which name contains ' 's
 (space characters), such as &quot;My Documents&quot;.
 This may cause problems under some version of the operating system.
</div>

<div class="ind1mgn">
 <h3>Decompress</h3>
 <div class="ind1smgn">
  &nbsp; Place the distribution File (named 'KUCRS-<i>yyyymmdd</i>.zip')
  in C:\, and decompress it.
  (The method for decompression depends on the OS or unzip tool.)
  Make sure that C:\KUCRS and subfolders C:\KUCRS\bin etc. were created.
  &nbsp; Note that some unzip tool may additionally make a folder named
  like 'KUCRS-<i>yyyymmdd</i>' and place KUCRS folder under it depending
  on the configulation.&nbsp;
  In order to use the previous (stable) version,
  copy 'THERMFIT.EXE' (included in THERM) into C:\KUCRS\bin directory.
 </div>
</div>

<div class="ind1mgn">
 <h3>Generation of a batch file for setting environment</h3>
 <div class="ind1smgn">
  &nbsp; Execute C:\KUCRS\prep_envKUCRS.bat, either by double-clicking it
  in the Explorer or execute it from the command prompt.
  This will automatically create C:\KUCRS\work\envKUCRS.bat.
  When you change the location of the KUCRS directory,
  execute prep_envKUCRS.bat again.
 </div>
 <ul class="dsbl">
  <li>These settings may be set as system wide environment. &nbsp;
  The method to do so depends on the version of the operating system. &nbsp;
  Search &quot;Environmental Variables&quot; in the HELP of the operating
  system.
 </ul>
</div>

<h2>2. Execution of samples</h2>

<div class="ind1mgn">
 <h3>Setting environment</h3>
 <div class="ind1smgn">
  &nbsp; Open the 'Command Prompt' (or 'MS-DOS Prompt') and change
  directory to C:\KUCRS\work.
  If you want to open the Command Prompt with the specified directory set to
  the current directory, or if you are not familiar with the Command Prompt,
  see: <a href="../public/cmdprompt/cmdprompt.html.en" target="_blank">Command Prompt Baseics</a>.
  Then type:
  <div class="cmdl">
    c:\KUCRS\work&gt; <b><font color="brown">envKUCRS</font></b>
  </div>
 </div>
</div>

<div class="ind1mgn">
 <h3>Running autogeneration program with sample input</h3>
 <div class="ind1smgn">
  Change directory to C:\KUCRS\work\sample and type:
  <div class="cmdl">
    c:\KUCRS\work\sample&gt; <b><font color="brown">run_comb i-butane</font></b>
  </div>
  to run autogeneration program with the sample input 'i-butane.inp'.
 </div>
 <div class="ind1smgn">
  &nbsp; If properly executed, this will give following files.<pre>
i-butane.log
i-butane_chm.inp
i-butane_trn.dat</pre>
  Files necessary for Chemkin are 'i-butane_chm.inp' and 'i-butane_trn.dat'.
<!--
  These should be same as those in C:\KUCRS\work\sample\check-output
  directory except for the non-essential part,
  such as the date of generation. &nbsp; Type:
  <div class="cmdl">
    c:\KUCRS\work\sample&gt; <b><font color="brown">compare i-butane check-output</font></b>
  </div>
  to check the outputs.
-->
 </div>
<!--
 <div class="ind1smgn">
  &nbsp; The file 'i-butane_mol.log' contains information on the chemical structures (SMILES)
  etc. of the chemical species. &nbsp;
  If you need a simple list of the names
  and SMILES of the chemical species, convert the KUCRS internal format data
  in 'i-butane_mol.dat' to SMILES representations by the mol2smiles tool. &nbsp;
  For this, type,
  <div class="cmdl">
    c:\KUCRS\work\sample&gt; <b><font color="brown">mol2smiles i-butane_mol.dat i-butane_sml.inp</font></b>
  </div>
  The files 'i-butane_mol.dat' and 'i-butane_mol.log' contain the information
  only on the automatically generated chemical species. &nbsp; The C2 species
  or smaller are registered in the base mechanism and the information on these
  base species are written in the corresponding files,
  C:\KUCRS\libdata\mol_main.dat and C:\KUCRS\libdata\ref\mol_main.log.
 </div>
-->
 <div class="ind1smgn">
  - The MS-DOS batch file 'run_comb.bat' provides the simplest
  way of running the autogeneration program. For simplicity, the batch
  job deletes all intermediate outputs which are not necessary to run
  SENKIN.&nbsp; To keep all the intermediate outputs, use 'run_comb_nodel.bat'.
 </div>
 <div class="ind1smgn">
  - Use 'run_comb_htnox.bat' to append the high-temperature NO<sub><i>x</i></sub>
  production mechanism.
 </div>
 <div class="ind1smgn">
  &nbsp; Some more sample inputs other than <code>i-butane.inp</code> can be
  found in <code>C:\KUCRS\work\advanced_examples</code>.<pre>
alcohols.inp
alkanes.inp
alkenes.inp
diesel-prf.inp
gasoline-prf.inp</pre>
 </div>
</div>

<div class="ind1mgn">
 <h3>Running tools for chemical species data generation</h3>
 <div class="ind1smgn">
  In </code>C:\KUCRS\work\sample</code>, type:
  <div class="cmdl">
    c:\KUCRS\work\sample&gt; <b><font color="brown">proc_smiles spcex</font></b>
  </div>
  to generate following files containing the thermodynamic and transport data from
  the list of species names and SMILES structure representations provided in
  <code>spcex.inp</code><pre>
spcex_thg.dat
spcex_thg.lst
spcex_trn.dat</pre>
  &nbsp; The file <code>spcex_thg.dat</code> contains thermodynamic data in NASA
  polynomial format used by CHEMKIN, <code>spcex_thg.lst</code> contins thermodynamic
  data in list format of THERM, and, <code>spcex_trn.dat</code> contains the
  transport data used by CHEMKIN.&nbsp; The details of the KUCRS components invoked by
  <code>proc_smiles</code> can be found in the 
  <a href="userguid.htm.en">User's Guide</a>.
 </div>
</div>

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