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Biskit
Package Biskit :: Module QualSlave :: Class QualSlave
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Class QualSlave

source code

Plot RMSD, Energy of ensemble trajectory.

Instance Methods [hide private]
  initialize(self, params)
Copy the parameters that Master is passing in as dict into fields of this class.
dict go(self, dict)
Calculate rmsd values for trajectory and plot them.
EnsembleTraj loadTraj(self, ftraj)
Load trajectories from disc.
  calcRmsd(self, t)
Calculate the rmsd to the reference, the CA rmsd to the average member and the CA rmsd to last member frame.
biggles.FramedPlot plotRmsdRef(self, t, title)
Plot the rmsd profiles calculated in calcRmsd .

Method Details [hide private]

initialize(self, params)

source code 

Copy the parameters that Master is passing in as dict into fields of this class.
Parameters:
  • params (dict) - defined in Master

go(self, dict)

source code 

Calculate rmsd values for trajectory and plot them.
Parameters:
  • dict (dict) - dictionary with path to trajectories as values
Returns: dict
dictionary with path to trajectories as values

loadTraj(self, ftraj)

source code 

Load trajectories from disc.
Parameters:
  • ftraj (str) - path to trajectory
Returns: EnsembleTraj
ensemble trajectory object

calcRmsd(self, t)

source code 

Calculate the rmsd to the reference, the CA rmsd to the average member and the CA rmsd to last member frame. Add the results into a profile.
Parameters:
  • t (EnsembleTraj) - ensemble trajectory object

plotRmsdRef(self, t, title)

source code 

Plot the rmsd profiles calculated in calcRmsd .
Parameters:
  • t (EnsembleTraj) - ensemble trajectory object
  • title (str) - plot title
Returns: biggles.FramedPlot
biggles plot object

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