Hi Priyan, the wrapper fails because THESEUS 3.0.0 changed the output. I suggest to use THESEUS 2.x until I (or someone else) have updated the wrapper to handle the new output files.
Link to THESEUS 2.x source that works for me: http://www.theseus3d.org/src/theseus_2.0.6.tar.gz Or ask the theseus author for a binary. Cheers, Thomas On 07 May 2015, at 23:05, ccp4 pymol <ccp4.py...@gmail.com> wrote: > Dear pymol-users > > There is some trouble I end up with while using theseus from psico in pymol. > I am not sure what is causing this. Can anyone help me fix this one. The log > I get when executing theseus is given below. > > thank you in advance, > > Best Regards > Priyan > > BEGIN THESEUS 3.0.0 > > I===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-=I > I THESEUS: Maximum likelihood multiple superpositioning > I > I=-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===I > Reading pdb file ... > Successfully read 2 models and/or structures > Selecting coordinates for superposition ... > Calculating superposition transformations ... > Aborting at iteration 2 .... > Traceback (most recent call last): > File "/media/XTAL/pymol/modules/pymol/parser.py", line 256, in parse > self.result=apply(layer.kw[0],layer.args,layer.kw_args) > File "/media/XTAL/pymol/modules/psico/fitting.py", line 712, in theseus > translations, rotations = _run_theseus(args, tempdir, preserve, quiet) > File "/media/XTAL/pymol/modules/psico/fitting.py", line 648, in _run_theseus > handle = open(os.path.join(tempdir, 'theseus_transf2.txt')) > IOError: [Errno 2] No such file or directory: > '/tmp/tmpwXC24Y/theseus_transf2.txt' -- Thomas Holder PyMOL Principal Developer Schrödinger, Inc. ------------------------------------------------------------------------------ One dashboard for servers and applications across Physical-Virtual-Cloud Widest out-of-the-box monitoring support with 50+ applications Performance metrics, stats and reports that give you Actionable Insights Deep dive visibility with transaction tracing using APM Insight. http://ad.doubleclick.net/ddm/clk/290420510;117567292;y _______________________________________________ PyMOL-users mailing list (PyMOL-users@lists.sourceforge.net) Info Page: https://lists.sourceforge.net/lists/listinfo/pymol-users Archives: http://www.mail-archive.com/pymol-users@lists.sourceforge.net
