Dear Prasun,

My main program is in PERL and I am calling OPENBABEL by installing it on my PC and using the system command on UNIX. e.g. system("babel -i pdb input file -o cif output file");

Same thing I wanted for cctbx. Since it does alot of other things along with unitcell generation, I wanted to have the�relevant part of cctbx.

I wanted to make binary of that part, so that I can call it from the main program.

I got it this time, sorry for being rather thick on that one!

The easiest is definitively to follow Graeme's excellent advice.�

Let me spell it out with more details:

1. Grab a distro of the cctbx that works on the machine you target�

� �at http://cci.lbl.gov/cctbx_build and install it.

� �Actually, since your main program is written in Perl, it would be rather�

� �easy�to figure out which OS it is running on,�and then to deduce�

� �which�installer to download,�and finally to install the cctbx on-the-fly�

� �as the program launches for the first time. That way the same Perl code

� �would run on a wide range of Linuxes and versions of MacOS, and even

� �on Windows if you bundle Perl with your program (you would not need

� �to bundle Python as the cctbx installer does that for you on Windows).

2. system "/path/to/cctbx_build/bin/cctbx.python", "script_of_yours.py";

� �* cctbx_build is one of the directory created by the cctbx installer;

� � �again rather easy to have your Perl program find it if it installed

� � �the cctbx in the first place!

� �* script_of_yours.py would be a Python script you would devise�

� � �to generate unit cells: you would be much more productive writing that�

� � �in Python than�targeting the cctbx C++ interface, as Graeme and I have

� � �already pointed out.

HtH,

Luc

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