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<p>created</p>
<p><b>New page</b></p><div>{{Infobox psico<br />
|module = psico.fitting<br />
}}<br />
<br />
[[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]].<br />
<br />
== Installation ==<br />
<br />
For Linux and macOS, all dependencies are available from [https://anaconda.org Anaconda Cloud]:<br />
<br />
conda install -c schrodinger pymol<br />
conda install -c schrodinger pymol-psico<br />
conda install -c schrodinger theseus<br />
<br />
== Usage ==<br />
<br />
Superpose two objects:<br />
<br />
theseus mobile, target [, match [, cov [, cycles [, mobile_state [, target_state [, exe [, preserve ]]]]]]]<br />
<br />
Ensemble-fit states of a multi-state object:<br />
<br />
intra_theseus selection [, state [, cov [, cycles [, exe [, preserve ]]]]]<br />
<br />
== Arguments ==<br />
<br />
* '''mobile''' = string: atom selection for mobile atoms<br />
* '''target''' = string: atom selection for target atoms<br />
* '''match''' = string: in, like, align, none or the name of an alignment object (see [[local_rms]] help for details) {default: align}<br />
* '''cov''' = 0/1: 0 is variance weighting, 1 is covariance weighting (slower) {default: 0}<br />
* '''cycles''' = int: number of weights refinement cycles {default: 200}<br />
<br />
For ''intra_theseus'':<br />
<br />
* '''selection''' = string: atoms to fit<br />
* '''state''' = integer: keep transformation of this state unchanged {default: 1}<br />
<br />
== Examples ==<br />
<br />
<syntaxhighlight lang="python"><br />
import psico.fitting<br />
fetch 1adz, async=0<br />
set all_states<br />
<br />
intra_theseus 1adz<br />
</syntaxhighlight><br />
<br />
== See Also ==<br />
<br />
* [[xfit]]<br />
* [[intra_xfit]]<br />
* [[intra_fit]]<br />
* [[intra_rms_cur]]<br />
* [[align]]<br />
<br />
[[Category:Structure_Alignment]]<br />
[[Category:Script_Library]]</div>
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