! Module file: acceptsubave
!
! CNS MODULE
! **********
!
! Authors: Gregory L. Warren and Axel T. Brunger
!
! copyright Yale University
!
! version 03/04/98
!
! Function:
!          Sum energy values for average value determination
!
! Requirements:
!       The macro initave contains the symbol definitions    
!       required for average structure calculation and for
!       cross-validation.    
!

module {acceptsubave}
(
   &ave=ave;               {INPUT/OUTPUT: average energy values}
   &ave2=ave2;             {INPUT/OUTPUT: squared average energy values}
   &nmr=nmr;               {INPUT: nmr restraints parameters}
   &prt=prt;               {INPUT: restraint violation and rms values}
)

checkversion 1.3

set message ? end
evaluate ($message_old=$result)
set echo ? end
evaluate ($echo_old=$result)
if ( $log_level = verbose ) then
  set echo=on message=normal end
else
  set echo=off message=off end
end if

         evaluate (&ave.rms.bond=&ave.rms.bond + &prt.bond.rms)
         evaluate (&ave.rms.angl=&ave.rms.angl + &prt.angl.rms)
         evaluate (&ave.rms.impr=&ave.rms.impr + &prt.impr.rms)
         evaluate (&ave.rms.dihe=&ave.rms.dihe + &prt.dihe.rms)
         evaluate (&ave.rms.noe=&ave.rms.noe + &prt.noe.rms)
         evaluate (&ave.rms.jcoup=&ave.rms.jcoup + &prt.coup.rms) 
         evaluate (&ave.rms.oneb=&ave.rms.oneb + &prt.oneb.rms) 
         evaluate (&ave.rms.carb.a=&ave.rms.carb.a + &prt.carb.a.rms)
         evaluate (&ave.rms.carb.b=&ave.rms.carb.b + &prt.carb.b.rms)
         evaluate (&ave.rms.prot.all=&ave.rms.prot.all + &prt.prot.all.rms)
         evaluate (&ave.rms.dani=&ave.rms.dani + &prt.dani.rms)
         evaluate (&ave.rms.sani=&ave.rms.sani + &prt.sani.rms)
         evaluate (&ave.rms.cdih=&ave.rms.cdih + &prt.cdih.rms) 
         evaluate (&ave.viol.bond=&ave.viol.bond + &prt.bond.viol)
         evaluate (&ave.viol.angl=&ave.viol.angl + &prt.angl.viol)
         evaluate (&ave.viol.impr=&ave.viol.impr + &prt.impr.viol)
         evaluate (&ave.viol.dihe=&ave.viol.dihe + &prt.dihe.viol)
         evaluate (&ave.viol.vdw=&ave.viol.vdw + &prt.vdw.viol)
         evaluate (&ave.viol.noe=&ave.viol.noe + &prt.noe.viol)
         evaluate (&ave.viol.jcoup=&ave.viol.jcoup + &prt.coup.viol) 
         evaluate (&ave.viol.oneb=&ave.viol.oneb + &prt.oneb.viol) 
         evaluate (&ave.viol.carb=&ave.viol.carb + &prt.carb.viol)
         evaluate (&ave.viol.prot.all=&ave.viol.prot.all + &prt.prot.all.viol)
         evaluate (&ave.viol.dani=&ave.viol.dani + &prt.dani.viol)
         evaluate (&ave.viol.sani=&ave.viol.sani + &prt.sani.viol)
         evaluate (&ave.viol.cdih=&ave.viol.cdih + &prt.cdih.viol) 
         evaluate (&ave.rotx.plan=&ave.rotx.plan + &prt.planx)
         evaluate (&ave.roty.plan=&ave.roty.plan + &prt.plany)
         evaluate (&ave.rotz.plan=&ave.rotz.plan + &prt.planz)

         evaluate ($count = 1)
         while (&exist%nmr.prot.file.$count=true) loop nloop
            evaluate ($clsname = "P"+encode($count))
            if (&nmr.prot.file.$count # "") then
               evaluate (&ave.rms.prot.$clsname=&ave.rms.prot.$clsname+
                                                &prt.prot.$clsname.rms)
               evaluate (&ave.viol.prot.$clsname=&ave.viol.prot.$clsname+
                                                 &prt.prot.$clsname.viol)
            end if
            evaluate ($count = $count + 1)
         end loop nloop					    

         evaluate (&ave2.rms.bond=&ave2.rms.bond + &prt.bond.rms^2)
         evaluate (&ave2.rms.angl=&ave2.rms.angl + &prt.angl.rms^2)
         evaluate (&ave2.rms.impr=&ave2.rms.impr + &prt.impr.rms^2)
         evaluate (&ave2.rms.dihe=&ave2.rms.dihe + &prt.dihe.rms^2)
         evaluate (&ave2.rms.noe=&ave2.rms.noe + &prt.noe.rms^2)
         evaluate (&ave2.rms.jcoup=&ave2.rms.jcoup + &prt.coup.rms^2) 
         evaluate (&ave2.rms.oneb=&ave2.rms.oneb + &prt.oneb.rms^2) 
         evaluate (&ave2.rms.carb.a=&ave2.rms.carb.a + &prt.carb.a.rms^2)
         evaluate (&ave2.rms.carb.b=&ave2.rms.carb.b + &prt.carb.b.rms^2)
         evaluate (&ave2.rms.prot.all=&ave2.rms.prot.all + &prt.prot.all.rms^2)
         evaluate (&ave2.rms.dani=&ave2.rms.dani + &prt.dani.rms^2)
         evaluate (&ave2.rms.sani=&ave2.rms.sani + &prt.sani.rms^2)
         evaluate (&ave2.rms.cdih=&ave2.rms.cdih + &prt.cdih.rms^2) 
         evaluate (&ave2.viol.bond=&ave2.viol.bond + &prt.bond.viol^2)
         evaluate (&ave2.viol.angl=&ave2.viol.angl + &prt.angl.viol^2)
         evaluate (&ave2.viol.impr=&ave2.viol.impr + &prt.impr.viol^2)
         evaluate (&ave2.viol.dihe=&ave2.viol.dihe + &prt.dihe.viol^2)
         evaluate (&ave2.viol.vdw=&ave2.viol.vdw + &prt.vdw.viol^2)
         evaluate (&ave2.viol.noe=&ave2.viol.noe + &prt.noe.viol^2)
         evaluate (&ave2.viol.jcoup=&ave2.viol.jcoup + &prt.coup.viol^2) 
         evaluate (&ave2.viol.oneb=&ave2.viol.oneb + &prt.oneb.viol^2) 
         evaluate (&ave2.viol.carb=&ave2.viol.carb + &prt.carb.viol^2)
         evaluate (&ave2.viol.prot.all=&ave2.viol.prot.all + &prt.prot.all.viol^2)
         evaluate (&ave2.viol.dani=&ave2.viol.dani + &prt.dani.viol^2)
         evaluate (&ave2.viol.sani=&ave2.viol.sani + &prt.sani.viol^2)
         evaluate (&ave2.viol.cdih=&ave2.viol.cdih + &prt.cdih.viol^2) 
         evaluate (&ave2.rotx.plan=&ave2.rotx.plan + &prt.planx^2)
         evaluate (&ave2.roty.plan=&ave2.roty.plan + &prt.plany^2)
         evaluate (&ave2.rotz.plan=&ave2.rotz.plan + &prt.planz^2)

         evaluate ($count = 1)
         while (&exist%nmr.prot.file.$count=true) loop nloop
            evaluate ($clsname = "P"+encode($count))
            if (&nmr.prot.file.$count # "") then
               evaluate (&ave2.rms.prot.$clsname=&ave2.rms.prot.$clsname+
                                                 &prt.prot.$clsname.rms^2)
               evaluate (&ave2.viol.prot.$clsname=&ave2.viol.prot.$clsname+
                                                  &prt.prot.$clsname.viol^2)
            end if
            evaluate ($count = $count + 1)
         end loop nloop

set message=$message_old echo=$echo_old end