For those who ever use the packages/tar/cdk subdir (if using cygwin on windows, or a *nix flavor, do so!), or otherwise the FIleConvertor application directly, or for any other who is interest in the new IO API:
syntax: FileConverter [--question:none|fewest|some|all] -i<format> -o<format> <input> <output>
Old behaviour, and still the default:
> cdk-fileconvert -ixyz -ogin ethanol.xyz ethanol.in
Here a XYZ file is converted into a Gaussian input (gin) file.
> cdk-fileconvert --question:all -ixyz -ogin ethanol.xyz ethanol.in
Which basis set do you want to use?
Which method do you want to use?
What kind of job do you want to perform?
1. energy calculation
2. geometry optimization
3. IR frequency calculation
What comment should be put in the file? [Generated with Jmol (http://jmol.sf.net/)]
Should the calculation be open shell? [yN]
Ok, that's where the fun comes is... you'll see the new writer customization questions...
First two are based on a list of options, the one but last ask for a String, and the
last one is a yes/no question... The questions are processed by a TextReaderListener,
but does not actually wait for answers (will implement this later next week)...
Similarly, AWT and SwingReaderListener's can be written, and at least one will be used
by Jmol and JChemPaint in the near future... And similarly any other type of GUI, like
the debconf of Debian, or the SWT in Eclipse, or the java bindings to Qt/KDE, or mouse
PS. yes, next week I'll also update the FileConvertor to make use of the new ReaderFactory so that
the -iXXX option will be redundant...