FoX

a FORTRAN95 library for adding XML and CML semantics to compchem codes

Tutorial

Documentation

Typical use (from tutorial) A minimal CML output program would look something like this:

This program will open a file, write the minimal CML preamble, and then close the file, ensuring all tags are well-balanced.

Typical outut of input parameters (input)

Parameters

Secondly, you will want to mark up a list of input parameters:

Things to note:

    * you can (optionally) name the parameter list (and have more than one if you like, in order to categorize your parameters)
    * the "value" of each parameter can be any Fortran datatype, and can equally well be a scalar, array, or matrix.
    * where the value is a numerical quantity, units are required. The string used for units should be unitsPrefixGivenEarlier:nameOfUnit The program will refuse to compile if no units are given.
    * Each parameter should have a "dictRef". This will be of the form: `prefixGivenEarlier:nameOfVariable". Golem needs this.

The CML that is output by the above is: