Hi Priyan, I updated the wrapper, it now supports THESEUS 3.x: https://github.com/speleo3/pymol-psico
Cheers, Thomas On 15 May 2015, at 07:26, Thomas Holder <thomas.hol...@schrodinger.com> wrote: > 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
