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Please read the UWXAFS Data File Document for information about the
data file formats accepted by Phit and the other UWXAFS
programs.
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.
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.
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:
- If an output file name is specified in the input file, that name will
be used verbatim for the result of the fit.
- 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.
- 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.
- 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
.
- 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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