Dear all

Thanx alot for the useful advice.

I have written my code in PERL and was using OPENBABEL for unit cell generation. Some how I am not able to get the desired result.

I thought of shifting from OPENBABEL to cctbx.

For this purpose, I wanted to have set of codes that can generate unit cell for me for the small molecules mainly.

Is it possible for me. I am asking this question because I am completely new to the python.

In PERL, you can make executable (lets say on any unix OS 64 bit comp) and it will work on any 64 bit computer with any type or version of LINUX/UNIX.

I was more interested in the binary form, so that I can directly call it from my main program.

thanx alot

Prasun Kumar

PRASUN (ASHOKA)
Desire + stability = Resolution
Resolution + Hard work = Success

On Tue, Mar 19, 2013 at 2:53 PM, Luc Bourhis <luc_j_bourhis@mac.com> wrote:

Hi prasun,

> It will be a great help, if some body can suggest me the part of the program to be used as I am getting confused while selecting the .cpp and .h files.

The header is cctbx/uctbx.h and the implementation is in cctbx/uctbx/uctbx.cpp. If you develop with C++, you need to pass -I/path/to/cctbx_sources where cctbx_sources is the directory that contains all the sources (i.e. cctbx, mmtbx, scitbx, etc are direct subdirectories of it).

Having hopefully answered your question, a word of advice: the cctbx is designed to be used from Python. Only the very basic features are available in C++. And many features are much easier to use from Python than from C++. It all depends on what you wish to achieve of course but since you are at the beginning of your project, I thought it would be the right time to think about the programming language.

Best wishes,

Luc Bourhis

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