Hello Jian-- > The CSApot RDCpot1 and NOEpot have the "setShowAllRestraints" > function, which report the detailed violation stats for each residue > of these potentials, is there a similar function for the > XplorPot. We are trying to figure out the stats data to fill out > the "Max. dihedral angle violation" and "Max. distance constraint > violation" fields that are required by a journal.
No, I'm sorry, the old XPLOR potentials do not support this. Distance restraints should be handled by the Python NOEPot. The CDIH XPLOR term is used for dihedral restraints, and all violations should normally be reported - you can also lower the threshold using the setThreshold accessor. You might change it to zero to see if you get the info you need. best regards-- Charles
