Description
When adding all the restraint scores reported in the stat file (i.e. excluded volume, connectivity, xls) they do not add to the total score reported in the stat file.
For example:
Total_Score != ExcludedVolumeSphere_Score + CrossLinkingMassSpectrometryRestraint_Data_Score+ Sum(Connectity_Score)
To recover the total score is also necessary to add the CrossLinkingMassSpectrometryRestraint_PriorPsi_Score term.
Total_Score = ExcludedVolumeSphere_Score + CrossLinkingMassSpectrometryRestraint_Data_Score+ Sum(Connectity_Score) + CrossLinkingMassSpectrometryRestraint_PriorPsi_Score term.
This can be misleading when evaluating the contribution of individual scores since the PriorPsi_Score term can be fairly large (in absolute value) when Psi is close to zero (very low number of false positives).
Is there a reason not to report the log likelihood and prior/priors as individual terms, but making the score the -log(likelihood*prior) in the stat file? In such way, it would be consistent with the score used for Monte Carlo steps.
Activity