Theseus
|
Included in psico | |
| Module | psico.fitting |
|---|---|
theseus is a wrapper for the theseus program for maximum likelihood superpositioning of macromolecular structures. It produces results very similar to xfit.
Installation
[edit]For Linux and macOS, all dependencies are available from Anaconda Cloud:
conda install -c schrodinger pymol conda install -c schrodinger pymol-psico conda install -c schrodinger theseus
Usage
[edit]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
[edit]- 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
[edit]import psico.fitting
fetch 1adz, async=0
set all_states
intra_theseus 1adz