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2. Input and Output Files

Please read the UWXAFS Data File Document for information about the data file formats accepted by Phit and the other UWXAFS programs.

2.1 Input Files

Phit uses the input file phit.inp to control the running of the program. If this file cannot be found in either lower case or upper case characters, Phit will stop and complain. The form and contents of phit.inp will be discussed further in Chapter 3. Phit usually needs an input data file. The file contains real valued data. Complex valued data is not handled by Phit. There are no constraints on the input data grid, Phit will use whatever abscissa values it finds. The data file name can be up to 72 characters long and can contain a directory path. The file name and path must be allowed by your operating system.

Since Phit is written in Fortran, the file reading conventions of Fortran are observed. The input file and the data file are read using the end qualifier for the read statement. This means that the reading of the file will end when the end-of-file marker is found. If the end-of-file marker does not follow a carriage return, then the line containing the end-of-file marker will not be read as input instructions in the input file or as data in the data file. If you are always careful to end an input file or a data file with a carriage return, then the last line of instructions or data will always be read properly.

2.2 Running Phit, Output Messages, Warnings, and Errors

Phit is a compiled program, so should be executable from the command interface on your computer. Phit writes several messages as it runs. Mostly these messages communicate which task the program is performing at the time of writing the message. If Phit encounters a problem, the run-time messages will describe it. If the problem is serious, Phit will complain and stop running. The error messages that Phit writes should supply enough information to correct the problems encountered. If this is not true, contact the author.

2.3 Output Files

As soon as the fitting and error analysis are finished, a log file, usually called phit.log, will be written. This file will contain all of the input information, the fitting results, and the results of the error analysis. Most of this information is not contained in any other output file, so this is file is quite important. After the log file is written, the best fit function will be written to an output data file. If requested, files containing each individual line shape will also be written.

This is the naming convention for the output files:

  1. If an output file name is specified in the input file, that name will be used verbatim for the result of the fit.
  2. If no output file name is specified, the extension will be removed from the input file name and replaced with fit if the output file format is ASCII and with xmu if the output format is UWXAFS. The extension is defined as all characters after the final dot (.) in the file name. This definition of extension is unambiguous on all operating systems.
  3. If no output file name is specified and no fit is performed, the calculation of the line shape will be written to a file named by replacing the extension of the input file name with out if the output file format is ASCII, and with xmu if the output format is uwxafs.
  4. If no input data is supplied and no output file name is specified, the results of the calculation of the line shape will be written to phit.out.
  5. If output files containing each individual function are requested, these will be written to files named by replacing the extension of the file containing the sum of functions with the function number as specified in the input file.


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