Editing Theseus

{{Infobox psico
|module    =  psico.fitting
}}

[[theseus]] is a wrapper for the [http://www.theseus3d.org/ theseus] program for maximum likelihood superpositioning of macromolecular structures. It produces results very similar to [[xfit]].

== Installation ==

For Linux and macOS, all dependencies are available from [https://anaconda.org Anaconda Cloud]:

 conda install -c schrodinger pymol
 conda install -c schrodinger pymol-psico
 conda install -c schrodinger theseus

== Usage ==

Superpose two objects:

 theseus mobile, target [, match [, cov [, cycles [, mobile_state [, target_state [, exe [, preserve ]]]]]]]

Ensemble-fit states of a multi-state object:

 intra_theseus selection [, state [, cov [, cycles [, exe [, preserve ]]]]]

== Arguments ==

* '''mobile''' = string: atom selection for mobile atoms
* '''target''' = string: atom selection for target atoms
* '''match''' = string: in, like, align, none or the name of an alignment object (see [[local_rms]] help for details) {default: align}
* '''cov''' = 0/1: 0 is variance weighting, 1 is covariance weighting (slower) {default: 0}
* '''cycles''' = int: number of weights refinement cycles {default: 200}

For ''intra_theseus'':

* '''selection''' = string: atoms to fit
* '''state''' = integer: keep transformation of this state unchanged {default: 1}

== Examples ==

<syntaxhighlight lang="python">
import psico.fitting
fetch 1adz, async=0
set all_states

intra_theseus 1adz
</syntaxhighlight>

== See Also ==

* [[xfit]]
* [[intra_xfit]]
* [[intra_fit]]
* [[intra_rms_cur]]
* [[align]]

[[Category:Structure_Alignment]]
[[Category:Script_Library]]