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134 lines
5.5 KiB
Python
Executable File
134 lines
5.5 KiB
Python
Executable File
####################################################################
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print """
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Tutorial 2: Using your own reaction mechanism files
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"""
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####################################################################
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from Cantera import *
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from time import clock
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# In the last tutorial, we used function GRI30 to create an object
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# that models an ideal gas mixture with the species and reactions of
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# GRI-Mech 3.0. Another way to do this is shown here:
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gas = importPhase('gri30.cti', 'gri30')
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# Function 'importPhase' constructs an object representing a phase of
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# matter by reading in attributes of the phase from a file, which in
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# this case is 'gri30.cti'. This file contains a complete
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# specification of the GRI-Mech 3.0 reaction mechanism, including
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# element data (name, atomic weight), species data (name, elemental
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# composition, coefficients to compute thermodynamic and transport
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# properties), and reaction data (stoichiometry, rate coefficient
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# parameters). The file is written in a format understood by Cantera,
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# which is described in the document "Defining Phases and Interfaces."
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# CTI files distributed with Cantera
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#---------------------------------
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# Several reaction mechanism files in this format are included in the
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# Cantera distribution, including ones that model high-temperature
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# air, a hydrogen/oxygen reaction mechanism, and a few surface
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# reaction mechanisms. Under Windows, the installation program puts
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# these files in 'C:\Program File\Common Files\Cantera.' On a
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# unix/linux/Mac OSX machine, they are usually kept in the 'data'
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# subdirectory within the Cantera installation directory.
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# If for some reason Cantera has difficulty finding where these files
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# are on your system, set environment variable CANTERA_DATA to the
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# directory where they are located. Alternatively, you can call function
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# addDirectory to add a directory to the Cantera search path:
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addDirectory('/usr/local/data')
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ggg = importPhase('dummy.cti')
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# Cantera input files are plain text files, and can be created with
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# any text editor. See the document 'Defining Phases and Interfaces'
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# for more information.
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from Cantera import *
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t0 = clock()
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gas1 = importPhase('gri30.cti')
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print 'time to create gas1 = ',clock() - t0
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# This statement creates a mixture that implements GRI-Mech 3.0, much
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# like function GRI30 does. File 'gri30.cti' is in the 'data'
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# directory. Under Windows, this directory is in C:\Program
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# Files\Common Files\Cantera and/or C:\CANTERA\DATA. On most other
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# platforms, it is usually in /usr/local/cantera/data.
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# A Cantera input file may contain more than one phase specification, or may
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# contain specifications of interfaces (surfaces).
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# Use importPhase to import a phase:
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t0 = clock()
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gas2 = importPhase('diamond.cti', 'gas') # a gas
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print 'time to create gas2 = ',clock() - t0
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t0 = clock()
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diamond = importPhase('diamond.cti','diamond') # bulk diamond
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print 'time to create diamond = ',clock() - t0
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# Use importInterface to import a surface:
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t0 = clock()
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diamonnd_surf = importInterface('diamond.cti','diamond_100',
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phases = [gas2, diamond])
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print 'time to create diamond_surf = ',clock() - t0
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# Note that the bulk (i.e., 3D) phases that participate in the surface
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# reactions must also be passed as arguments to importInterface.
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# Multiple phases defined in the same input file can be imported with
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# one statement:
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t0 = clock()
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[gas3, diamond2] = importPhases('diamond.cti', ['gas','diamond'])
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print 'time to create both gas3 and diamond2 = ',clock() - t0
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# Note that importing from a file is much faster the second time. This
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# is because the file is only read and converted to XML once. The XML
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# tree is kept in memory once it is read in case it is needed later.
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# How does Cantera find input files like diamond.cti? Cantera always
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# looks in the local directory first. If it is not there, Cantera
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# looks for it on its search path. It looks for it in the data
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# directory specified when Cantera was built (by default this is
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# /usr/local/cantera/data on unix systems). If you define environment
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# variable CANTERA_DATA, it will also look there, or else you can
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# call function addDirectory to add a directory to the search path.
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# Warning: when Cantera reads a .cti input file, wherever it is
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# located, it always writes a file of the same name but with extension
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# .xml *in the local directory*. If you happen to have some other file
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# by that name, it will be overwritten. Once the XML file is created,
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# you can use it instead of the .cti file, which will result in
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# somewhat faster startup.
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gas4 = IdealGasMix('gri30.xml')
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# Note that the function 'IdealGasMix' simply calls 'importPhase', and
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# checks that the phase represents an ideal gas mixture
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# Interfaces can be imported from XML files too.
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diamonnd_surf2 = importInterface('diamond.xml','diamond_100',
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phases = [gas2, diamond])
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# Converting CK-format files
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# --------------------------
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# Many existing reaction mechanism files are in "CK format," by
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# which we mean the input file format developed for use with the
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# Chemkin-II software package. [See R. J. Kee, F. M. Rupley, and
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# J. A. Miller, Sandia National Laboratories Report SAND89-8009
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# (1989).]
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# Cantera comes with a converter utility program 'ck2cti' (or
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# 'ck2cti.exe') that converts CK format into Cantera format. This
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# program should be run from the command line first to convert any CK
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# files you plan to use into Cantera format. This utility program can
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# also be downloaded from the Cantera User's Group web site.
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