Dear Luc and Graeme
I have followed, what you all have suggested. I have downloaded and
installed on my PC which is having DEBIAN OS.
Everything is working fine.
Now I am searching for the code which can give me the filled unit cell or
matrix (3X3X3) of unit cell.
I have checked the codes available for the pymol and cctbx working together
(http://pymolwiki.org/index.php/Supercell) or (
http://pymolwiki.org/index.php/SuperSym).
It will be better, if I can get the code which does not use Pymol.
Especially I am concentrating on SuperSym, but when I ran using command
line, it gives segmentation fault (I think I need to remove everything
which is for displaying in Pymol window, not sure though).
Thanx in advance
Prasun Kumar
PRASUN (ASHOKA)
Desire + stability = Resolution
Resolution + Hard work = Success
On Wed, Mar 20, 2013 at 2:44 AM, Luc Bourhis
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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