<div dir="ltr">Dear all <div><br></div><div>Thanx alot for the useful advice.</div><div>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.</div>
<div>I thought of shifting from OPENBABEL to cctbx.</div><div>For this purpose, I wanted to have set of codes that can generate unit cell for me for the small molecules mainly.</div><div><br></div><div>Is it possible for me. I am asking this question because I am completely new to the python. </div>
<div>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.</div><div><br></div><div>I was more interested in the binary form, so that I can directly call it from my main program.</div>
<div><br></div><div>thanx alot</div><div>Prasun Kumar</div></div><div class="gmail_extra"><br clear="all"><div>PRASUN (ASHOKA)<br>Desire + stability = Resolution<br>Resolution + Hard work = Success</div>
<br><br><div class="gmail_quote">On Tue, Mar 19, 2013 at 2:53 PM, Luc Bourhis <span dir="ltr"><<a href="mailto:luc_j_bourhis@mac.com" target="_blank">luc_j_bourhis@mac.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hi prasun,<br>
<div class="im"><br>
> 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.<br>
<br>
</div>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).<br>
<br>
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.<br>
<br>
Best wishes,<br>
<br>
Luc Bourhis<br>
<div class="HOEnZb"><div class="h5"><br>
<br>
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