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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Hello there,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">I think your problem is perhaps much easier than you think if you are already making system calls: you could just use cctbx Python code to do what you want,
and then call<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">system(“cctbx.python cell_whatever.py”)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">to do what you want: to the Perl program this is no different to writing a compiled application. Provided of course you have cctbx installed and have the setup
file sourced.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Personally I find the Python interface to cctbx rather easier to use than the C++, but that is probably mostly familiarity.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Best wishes,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Graeme<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> cctbxbb-bounces@phenix-online.org [mailto:cctbxbb-bounces@phenix-online.org]
<b>On Behalf Of </b>prasun kumar<br>
<b>Sent:</b> 19 March 2013 15:13<br>
<b>To:</b> cctbx mailing list<br>
<b>Subject:</b> Re: [cctbxbb] cctbx and symmetry: source code<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Dear Luc<o:p></o:p></p>
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<p class="MsoNormal"> I think I have confused you by not mentioning in the very first mail.<o:p></o:p></p>
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<p class="MsoNormal">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");<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">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.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">I wanted to make binary of that part, so that I can call it from the main program.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Thanx alot<o:p></o:p></p>
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<p class="MsoNormal">Prasun Kumar <o:p></o:p></p>
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<p class="MsoNormal"><br clear="all">
<o:p></o:p></p>
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<p class="MsoNormal">PRASUN (ASHOKA)<br>
Desire + stability = Resolution<br>
Resolution + Hard work = Success<o:p></o:p></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt"><o:p> </o:p></p>
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<p class="MsoNormal">On Tue, Mar 19, 2013 at 8:12 PM, Luc Bourhis <<a href="mailto:luc_j_bourhis@mac.com" target="_blank">luc_j_bourhis@mac.com</a>> wrote:<o:p></o:p></p>
<p class="MsoNormal"><br>
On 19 Mar 2013, at 11:09, prasun kumar wrote:<br>
<br>
> [...]<o:p></o:p></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt">><br>
> Is it possible for me. I am asking this question because I am completely new to the python.<br>
> 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.<br>
><br>
> I was more interested in the binary form, so that I can directly call it from my main program.<o:p></o:p></p>
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<p class="MsoNormal">Just to make sure we are on the same page, I have got two questions.<br>
Is your main program written in C?<br>
If so, were you embedding a Perl interpreter in that program, so as to have access to OpenBabel?<br>
<br>
Best wishes,<br>
<br>
Luc<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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