Hi, I have some questions about the order.py example ( http://nmr.cit.nih.gov/xplor-nih/doc/current/python/order.py.html)
from noePotTools <http://nmr.cit.nih.gov/xplor-nih/doc/current/python/ref/noePotTools.html> import create_NOEPot enoe = create_NOEPot('enoe','hbond.tbl') enoe.setScale( 30. ) #initial value enoe.setDOffset(0.) enoe.setHardExp(2 ) enoe.setThreshold(0.1) enoe.setPotType( "hard" ) enoe.setAveType( "sum" ) #potList.add( enoe ) FIX??? command(""" noe reset nres = 10000 class all @hbond.tbl end ! set echo on message on end noe ceiling 1000 averaging all sum potential all square !soft scale all 1 sqconstant all 1.0 sqexponent all 2 ! soexponent all 1 ! rswitch all 1.0 ! sqoffset all 0.0 ! asymptote all 2.0 end end""") command("print threshold=0.1 noe") potList.append( AvePot(XplorPot,"NOE") ) potList['NOE'].setScale(30) # initial value what is the right mode to assigne avePot to the ensamble simulation ? potList.append( AvePot(XplorPot,"NOE") ) or potList.add( enoe ) if I use potList.add( enoe ), enoe is a average potential in this example ? Regards Andrea Giachetti
