Hi,
Is it possible to save the total score to the RMF file with IMP.rmf.SaveOptimizerState?
Basically, I am saving a Monte Carlo trajectory with restraints like this:
rmf = RMF.create_rmf_file('out.rmf') IMP.rmf.add_hierarchy(rmf, hierarchy) IMP.rmf.add_restraints(rmf, restraints) opt_state = IMP.rmf.SaveOptimizerState(model, rmf) opt_state.update_always("initial conformation") opt_state.set_period(10)
my_score_function = IMP.core.RestraintsScoringFunction(restraints, "scoring function") o = IMP.core.MonteCarlo(model) o.add_optimizer_state(opt_state) o.set_scoring_function(my_score_function)
Then I can nicely see the changes in the values of individual restraints using Chimera RMF viewer.
But, I would like to see also how the my_score_function value changed over the optimization. Is it possible with IMP.rmf.SaveOptimizerState?
Thanks in advance, Jan
On 6/21/16 6:23 AM, Jan Kosinski wrote: > Is it possible to save the total score to the RMF file with > IMP.rmf.SaveOptimizerState?
That seems redundant since the scores of all the individual restraints are already written to the RMF file, so it would just be duplicating information. You could certainly ask the Chimera folks to improve their RMF viewer to display totals of selected subsets of restraints. Alternatively you could put all of your restraints into a RestraintSet (which internally sums restraint scores), and add that to the RMF file.
Ben
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Ben Webb -
Jan Kosinski