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