Cantera/CTI Files - Revision history

Admin at 08:43, 17 April 2017

2017-04-17T08:43:42Z

← Older revision		Revision as of 08:43, 17 April 2017
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			=Flags=

	~~[[Category:Cantera]]~~		{{CanteraFlag}}

Admin at 05:17, 21 October 2014

2014-10-21T05:17:37Z

← Older revision		Revision as of 05:17, 21 October 2014
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	CTI files use a custom markup language to specify information about the kinetics.		CTI files use a custom markup language to specify information about the kinetics.

			(You may also be interested in reading the [[Chemkin]] page.)



	A CTI file must specify information about three things:		A CTI file must specify information about three things:
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	* Species - [[Cantera/CTI Files/Species]]		* Species - [[Cantera/CTI Files/Species]]
	* Reactions - [[Cantera/CTI Files/Reactions]]		* Reactions - [[Cantera/CTI Files/Reactions]]



	=Units Specification=		=Units Specification=

Admin: /* Conversion of CTI to XML */

2014-03-27T22:27:22Z

Conversion of CTI to XML

← Older revision		Revision as of 22:27, 27 March 2014
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	</source>		</source>

	~~In order to~~ actually ~~call this function from~~ Python, two lines of code ~~are required:~~ one import statement, and one call to convert the file.		This C++ code is actually calling the Python code that will do the conversion, using routines defined in <code>cantera/interfaces/python/ctml_writer.py</code>.

			The two lines of Python code that it calls consist of one import statement, and one call to convert the file:

	<source lang="python">		<source lang="python">
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	The call to <code>ctml_writer</code> references the Python routines located in <code>cantera/interfaces/python/ctml_writer.py</code>, which interprets the CTI file and turns it into an XML file.		The call to <code>ctml_writer</code> references the Python routines located in <code>cantera/interfaces/python/ctml_writer.py</code>, which interprets the CTI file and turns it into an XML file.

	Looking through the <code>ctml_writer.py</code> code, you can see that it starts at the <code>convert()</code> method, then moves to the <code>write()</code> method, where it builds each piece of information specified in the CTI into an XML data structure, ~~which~~ is ~~then~~ written to a file.		Looking through the <code>ctml_writer.py</code> code, you can see that it starts at the <code>convert()</code> method. The convert method then moves to the <code>write()</code> method, where it builds each piece of information specified in the CTI into an XML data structure. Finally, that data structure is written to an XML file.



	[[Category:Cantera]]		[[Category:Cantera]]

Admin: /* Conversion of CTI to XML */

2014-03-27T22:24:55Z

Conversion of CTI to XML

← Older revision		Revision as of 22:24, 27 March 2014
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	</source>		</source>

	~~The code that deals with CTI files is~~ actually in two lines of ~~Python~~ code:		In order to actually call this function from Python, two lines of code are required: one import statement, and one call to convert the file.

	<~~pre~~>		<source lang="python">
	import ctml_writer		import ctml_writer
	ctml_writer.convert( [file] )		ctml_writer.convert( [file] )
	</~~pre~~>		</source>

	The call to <code>ctml_writer</code> references the Python routines located in <code>cantera/interfaces/python/ctml_writer.py</code>, which interprets the CTI file and turns it into an XML file.		The call to <code>ctml_writer</code> references the Python routines located in <code>cantera/interfaces/python/ctml_writer.py</code>, which interprets the CTI file and turns it into an XML file.

Admin: /* Conversion of Chemkin Files to CTI */

2014-03-27T22:23:30Z

Conversion of Chemkin Files to CTI

← Older revision		Revision as of 22:23, 27 March 2014
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	==Conversion of Chemkin Files to CTI==		==Conversion of Chemkin Files to CTI==

	CTI files can be generated from the ~~ck2cti~~ app, contained in <code>cantera/src/apps/ck2cti.cpp</code>, which is a command-line utility to turn Chemkin-II reaction mechanism files, as well as transport and thermodynamic database files, into a CTI file.		CTI files can be generated from the ck2cti2 app, contained in <code>cantera/src/apps/ck2cti.cpp</code>, which is a command-line utility to turn Chemkin-II reaction mechanism files, as well as transport and thermodynamic database files, into a CTI file.

	~~This~~ utility ~~can be called like this~~:		Here is the description of the utility:

	<pre>		<pre>
	ck2cti -i input -t thermo -tr transport -id ~~idtag~~		ck2cti.py: Convert Chemkin-format mechanisms to Cantera input files (.cti)

			If the output file name is not given, an output file with the same name as the
			input file, with the extension changed to '.cti'.

			Usage:
			ck2cti --input=<filename>
			[--thermo=<filename>]
			[--transport=<filename>]
			[--id=<phase-id>]
			[--output=<filename>]
			[-d \| --debug]

			Example:
			ck2cti --input=chem.inp --thermo=therm.dat --transport=tran.dat
			</pre>

			So to use this, I could run the command:

			<pre>
			ck2cti2 --input=input.file --thermo=thermo.file --transport=transport.file --id=phaseid --output=myfile.cti
	</pre>		</pre>

	where "input" is a Chemkin II reaction mechanism file (the meat of the CTI file), "thermo" is a file in which to look for thermodynamic data if there is no THERMO section of the Chemkin input file, "transport" is a file in which to look for transport data (no transport data is put into the final CTI file if this is left off), and ~~"idtag"~~ is a string name to give to the phase created in the new CTI file.		where input is a Chemkin II reaction mechanism file (the meat of the CTI file), thermo is a file in which to look for thermodynamic data if there is no THERMO section of the Chemkin input file, transport is a file in which to look for transport data (no transport data is put into the final CTI file if this is left off), and phaseid is a string name to give to the phase created in the new CTI file.

	==Conversion of CTI to XML==		==Conversion of CTI to XML==

Admin: /* Division of CTI Files */

2014-01-29T23:04:01Z

Division of CTI Files

@@ Line 7: / Line 7: @@
 * Species - [[Cantera/CTI Files/Species]]
 * Reactions - [[Cantera/CTI Files/Reactions]]
 =Units Specification=

Admin: /* CTI Code */

2014-01-29T23:03:44Z

CTI Code

← Older revision		Revision as of 23:03, 29 January 2014
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	Information about specifying reactions in Cantera input files here: [[Cantera/CTI Files/Reactions]]		Information about specifying reactions in Cantera input files here: [[Cantera/CTI Files/Reactions]]

	=CTI Code=		=CTI-Related Code=

	==Conversion of Chemkin Files to CTI==		==Conversion of Chemkin Files to CTI==

Admin: /* Conversion of CTI to XML */

2014-01-29T23:03:08Z

Conversion of CTI to XML

← Older revision		Revision as of 23:03, 29 January 2014
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	=CTI Code=		=CTI Code=

	==Conversion of CTI ~~to XML~~==		==Conversion of Chemkin Files to CTI==

	CTI files can be generated from the ck2cti app, contained in <code>cantera/src/apps/ck2cti.cpp</code>, which is a command-line utility to turn Chemkin-II reaction mechanism files, as well as transport and thermodynamic database files, into a CTI file.		CTI files can be generated from the ck2cti app, contained in <code>cantera/src/apps/ck2cti.cpp</code>, which is a command-line utility to turn Chemkin-II reaction mechanism files, as well as transport and thermodynamic database files, into a CTI file.

	CTI ~~files are~~ then turned into XML ~~files~~, which is ultimately the format used by Cantera, by the ct2ctml app, which is in <code>cantera/src/base/ct2ctml.cpp</code>. This code, in turn, creates a direct call from C++ to Python.		This utility can be called like this:

			<pre>
			ck2cti -i input -t thermo -tr transport -id idtag
			</pre>

			where "input" is a Chemkin II reaction mechanism file (the meat of the CTI file), "thermo" is a file in which to look for thermodynamic data if there is no THERMO section of the Chemkin input file, "transport" is a file in which to look for transport data (no transport data is put into the final CTI file if this is left off), and "idtag" is a string name to give to the phase created in the new CTI file.

			==Conversion of CTI to XML==

			Once you have a CTI file (generated by hand, from a modified example, or from a Chemkin input file), the CTI file is then turned into an XML file, which is ultimately the format used by Cantera. This conversion is performed by the ct2ctml app, which is in <code>cantera/src/base/ct2ctml.cpp</code>. This code, in turn, creates a direct call from C++ to Python.

	In <code>ct2ctml.cpp</code>, the following code block illustrates the call to Python to convert a CTI file to an XML file:		In <code>ct2ctml.cpp</code>, the following code block illustrates the call to Python to convert a CTI file to an XML file:

Admin: /* CTI Code */

2014-01-29T22:57:56Z

CTI Code

← Older revision		Revision as of 22:57, 29 January 2014
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	=CTI Code=		=CTI Code=

			==Conversion of CTI to XML==

	CTI files can be generated from the ck2cti app, contained in <code>cantera/src/apps/ck2cti.cpp</code>, which is a command-line utility to turn Chemkin-II reaction mechanism files, as well as transport and thermodynamic database files, into a CTI file.		CTI files can be generated from the ck2cti app, contained in <code>cantera/src/apps/ck2cti.cpp</code>, which is a command-line utility to turn Chemkin-II reaction mechanism files, as well as transport and thermodynamic database files, into a CTI file.

Admin at 22:57, 29 January 2014

2014-01-29T22:57:28Z

← Older revision		Revision as of 22:57, 29 January 2014
Line 38:		Line 38:

	Information about specifying reactions in Cantera input files here: [[Cantera/CTI Files/Reactions]]		Information about specifying reactions in Cantera input files here: [[Cantera/CTI Files/Reactions]]

			=CTI Code=

			CTI files can be generated from the ck2cti app, contained in <code>cantera/src/apps/ck2cti.cpp</code>, which is a command-line utility to turn Chemkin-II reaction mechanism files, as well as transport and thermodynamic database files, into a CTI file.

			CTI files are then turned into XML files, which is ultimately the format used by Cantera, by the ct2ctml app, which is in <code>cantera/src/base/ct2ctml.cpp</code>. This code, in turn, creates a direct call from C++ to Python.

			In <code>ct2ctml.cpp</code>, the following code block illustrates the call to Python to convert a CTI file to an XML file:

			<source lang="cpp">
			try {
			exec_stream_t python;
			python.set_wait_timeout(exec_stream_t::s_all, 1800000); // 30 minutes
			python.start(pypath(), "-i");
			stringstream output_stream;
			python.in() <<
			"if True:\n" << // Use this so that the rest is a single block
			" import sys\n" <<
			" sys.stderr = sys.stdout\n" <<
			" import ctml_writer\n" <<
			" ctml_writer.convert(r'" << file << "')\n" <<
			" sys.exit(0)\n\n"
			"sys.exit(7)\n";
			python.close_in();
			std::string line;
			while (python.out().good()) {
			std::getline(python.out(), line);
			output_stream << line << std::endl;;
			}
			python.close();
			python_exit_code = python.exit_code();
			python_output = stripws(output_stream.str());
			} catch (std::exception& err) {
			</source>

			The code that deals with CTI files is actually in two lines of Python code:

			<pre>
			import ctml_writer
			ctml_writer.convert( [file] )
			</pre>

			The call to <code>ctml_writer</code> references the Python routines located in <code>cantera/interfaces/python/ctml_writer.py</code>, which interprets the CTI file and turns it into an XML file.

			Looking through the <code>ctml_writer.py</code> code, you can see that it starts at the <code>convert()</code> method, then moves to the <code>write()</code> method, where it builds each piece of information specified in the CTI into an XML data structure, which is then written to a file.



	[[Category:Cantera]]		[[Category:Cantera]]