DynaFit Scripting Manual

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Data files

The location of data files in the computer's file system is given by the keyword file followed by the file name.

Platform independent path names

Different computer systems use different ways to specify the location of files. For example, on the Microsoft DOS or Windows systems, the directory separator is the backslash (``$\backslash$''). Under the Apple Macintosh operating system, the directory separator is the colon character (``:''), while in the Unix file naming convention directories are separated by the forward slash (``/'').

DynaFit recognizes all platform-dependent file naming conventions and converts them to the appropriate one, depending on the operating system where it is executing. However, it is recommended to use the Unix file naming convention, by follow the rules below.

1. The forward slash character (``/'') is used to separate subdirectories.
2. The leading dot (``./'') in directory name specifies the directory where the DynaFit executable file is located.
3. The leading double dot (``../'') in directory names specifies a directory located hierarchically higher than the DynaFit executable file.
4. The leading double dot sequences can be chained (``../../../'') to indicate progressively higher levels in directory hierarchy.
5. Absolute path names can not be used. For example, the notation file C:$\backslash$FILES$\backslash$TEST.TXT will produce an error.

Data directory

It is possible to specify a data directory by using the keyword directory. In this case the file names listed after the keyword file are assumed to exist in the specified directory.

ExampleIn this example we assume that the DynaFit executable file (e.g., DYNAFIT.EXE under the Microsoft Windows operating system) is located in the directory C:$\backslash$PROGRAMS$\backslash$DYNAFIT$\backslash$, and that the data files named F1.TXT, F2.TXT, and F3.TXT are located in the directory C:$\backslash$DATA$\backslash$TEST$\backslash$.

[progress]
   directory ../../data/test
   file f1.txt
   concentration I = 1.0
   file f2.txt
   concentration I = 2.0
   file f3.txt
   concentration I = 3.0

File extension

The keyword extension is used to specify the file name extension such as ``.TXT'' or ``.DAT'', assuming that all data files are named using it. In this case the file names proper are listed without the extension, which is automatically appended by the program.

ExampleThe above example could be equivalently written as

[progress]
   directory ../../data/test
   extension txt
   file f1
   concentration I = 1.0
   file f2
   concentration I = 2.0
   file f3
   concentration I = 3.0

Multiple files

Even greater economy of space is accomplished by using the keyword files instead of file, followed by a comma-separated list of multiple file names (with or without extension such as ``.TXT''). This option is applicable if and only if the data files in the list differ in the concentration of one reactant only. The associated concentrations must then be listed as a comma separated list of values, and the keyword concentration must be preceded by vary.

Example The example above could be written exactly equivalently as

[progress]
   directory ../../data/test
   extension txt
   files f1, f2, f3
   vary concentration I = 1.0, 2.0, 3.0

or as

[progress]
   directory ../../data/test
   files f1.txt, f2.txt, f3.txt
   vary concentration I = 1.0, 2.0, 3.0

The number of files listed and the number of associated concentration values must be identical, otherwise the program will issue an error message.

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Petr Kuzmic | Jul 12 2005