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 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 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
>> ITHESEUS: 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.
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