! Module file: printave
!
! CNS MODULE
! **********
!
! Authors: Gregory L. Warren and Axel T. Brunger
!
! copyright Yale University
!
! version 02/18/98
!
! 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 {printave}
(
   &ave=ave;               {INPUT/OUTPUT: average energy values}
   &ave2=ave2;             {INPUT/OUTPUT: squared average energy values}
   &cv=cv;                 {INPUT/OUTPUT: cross validation values}
   &flag=flag;             {INPUT: true false flags}
   &nmr=nmr;               {INPUT: nmr restraints parameters}
   &output=output;         {INPUT/OUTPUT: nmr values}
   &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.pow.num=&ave.pow.num + &output.min.num)
         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.5.viol)
         evaluate (&ave.viol.angl=&ave.viol.angl + &prt.angl.5.viol)
         evaluate (&ave.viol.impr=&ave.viol.impr + &prt.impr.5.viol)
         evaluate (&ave.viol.dihe=&ave.viol.dihe + &prt.dihe.5.viol)
         evaluate (&ave.viol.vdw=&ave.viol.vdw + &prt.vdw.viol)
         evaluate (&ave.viol.noe.2=&ave.viol.noe.2 + &prt.noe.2.viol)
         evaluate (&ave.viol.noe.5=&ave.viol.noe.5 + &prt.noe.5.viol)
         evaluate (&ave.viol.jcoup.1=&ave.viol.jcoup.1 + &prt.coup.viol.1) 
         evaluate (&ave.viol.jcoup.2=&ave.viol.jcoup.2 + &prt.coup.viol.2) 
         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.1=&ave.viol.dani.1 + &prt.dani.1.viol)
         evaluate (&ave.viol.dani.2=&ave.viol.dani.2 + &prt.dani.2.viol)
         evaluate (&ave.viol.sani.01=&ave.viol.sani.01 + &prt.sani.01.viol)
         evaluate (&ave.viol.sani.10=&ave.viol.sani.10 + &prt.sani.10.viol)
         evaluate (&ave.viol.cdih.2=&ave.viol.cdih.2 + &prt.cdih.2.viol) 
         evaluate (&ave.viol.cdih.5=&ave.viol.cdih.5 + &prt.cdih.5.viol) 

         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

         if (&flag.cv.noe=true) then
            evaluate (&ave.test.rms.noe=&ave.test.rms.noe 
                                        + &cv.noe.test.rms)
            evaluate (&ave.test.viol.noe=&ave.test.viol.noe
                                        + &cv.noe.test.viol)
            evaluate (&cv.err.test.rms.noe=&cv.err.test.rms.noe 
                                        + &cv.noe.test.rms)
            evaluate (&cv.err.test.viol.noe=&cv.err.test.viol.noe
                                        + &cv.noe.test.viol)
         end if
         if (&flag.cv.coup=true) then
            evaluate (&ave.test.rms.coup=&ave.test.rms.coup 
                                        + &cv.coup.test.rms)
            evaluate (&ave.test.viol.coup=&ave.test.viol.coup
                                        + &cv.coup.test.viol)
            evaluate (&cv.err.test.rms.coup=&cv.err.test.rms.coup 
                                        + &cv.coup.test.rms)
            evaluate (&cv.err.test.viol.coup=&cv.err.test.viol.coup
                                        + &cv.coup.test.viol)
         end if
         if (&flag.cv.cdih=true) then
            evaluate (&ave.test.rms.cdih=&ave.test.rms.cdih 
                                        + &cv.cdih.test.rms)
            evaluate (&ave.test.viol.cdih=&ave.test.viol.cdih
                                        + &cv.cdih.test.viol)
            evaluate (&cv.err.test.rms.cdih=&cv.err.test.rms.cdih 
                                        + &cv.cdih.test.rms)
            evaluate (&cv.err.test.viol.cdih=&cv.err.test.viol.cdih
                                        + &cv.cdih.test.viol)
         end if
					    

         evaluate (&ave2.pow.num=&ave2.pow.num + &output.min.num^2)
         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.5.viol^2)
         evaluate (&ave2.viol.angl=&ave2.viol.angl + &prt.angl.5.viol^2)
         evaluate (&ave2.viol.impr=&ave2.viol.impr + &prt.impr.5.viol^2)
         evaluate (&ave2.viol.dihe=&ave2.viol.dihe + &prt.dihe.5.viol^2)
         evaluate (&ave2.viol.vdw=&ave2.viol.vdw + &prt.vdw.viol^2)
         evaluate (&ave2.viol.noe.2=&ave2.viol.noe.2 + &prt.noe.2.viol^2)
         evaluate (&ave2.viol.noe.5=&ave2.viol.noe.5 + &prt.noe.5.viol^2)
         evaluate (&ave2.viol.jcoup.1=&ave2.viol.jcoup.1 + &prt.coup.viol.1^2) 
         evaluate (&ave2.viol.jcoup.2=&ave2.viol.jcoup.2 + &prt.coup.viol.2^2) 
         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.1=&ave2.viol.dani.1 + &prt.dani.1.viol^2)
         evaluate (&ave2.viol.dani.2=&ave2.viol.dani.2 + &prt.dani.2.viol^2)
         evaluate (&ave2.viol.sani.01=&ave2.viol.sani.01 + &prt.sani.01.viol^2)
         evaluate (&ave2.viol.sani.10=&ave2.viol.sani.10 + &prt.sani.10.viol^2)
         evaluate (&ave2.viol.cdih.2=&ave2.viol.cdih.2 + &prt.cdih.2.viol^2) 
         evaluate (&ave2.viol.cdih.5=&ave2.viol.cdih.5 + &prt.cdih.5.viol^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

      if (&flag.cv.flag=true) then
         if (&cv.part.num > &nmr.cv.numpart) then
            evaluate (&cv.num = &cv.num + 1)
            evaluate (&cv.err.test.rms.noe = &cv.err.test.rms.noe/&nmr.cv.numpart)
            evaluate (&cv.err.test.viol.noe = &cv.err.test.viol.noe/&nmr.cv.numpart)
            evaluate (&ave.mlt.tst.rms.noe=&ave.mlt.tst.rms.noe+&cv.err.test.rms.noe)
            evaluate (&ave.mlt.tst.vl.noe=&ave.mlt.tst.vl.noe+&cv.err.test.viol.noe)
            evaluate (&ave2.test.rms.noe=&ave2.test.rms.noe
                                         + &cv.err.test.rms.noe^2)
            evaluate (&ave2.test.viol.noe=&ave2.test.viol.noe
                                         + &cv.err.test.viol.noe^2)
            evaluate (&cv.err.test.rms.noe = 0)
            evaluate (&cv.err.test.viol.noe = 0)

            evaluate (&cv.err.test.rms.coup = &cv.err.test.rms.coup/&nmr.cv.numpart)
            evaluate (&cv.err.test.viol.coup =&cv.err.test.viol.coup/&nmr.cv.numpart)
            evaluate (&ave.mlt.tst.rms.coup=&ave.mlt.tst.rms.coup+&cv.err.test.rms.coup)
            evaluate (&ave.test.viol.coup=&ave.test.viol.coup+&cv.err.test.viol.coup)
            evaluate (&ave2.test.rms.coup=&ave2.test.rms.coup
                                         + &cv.err.test.rms.coup^2)
            evaluate (&ave2.test.viol.coup=&ave2.test.viol.coup
                                         + &cv.err.test.viol.coup^2)
            evaluate (&cv.err.test.rms.coup = 0)
            evaluate (&cv.err.test.viol.coup = 0)

            evaluate (&cv.err.test.rms.cdih = &cv.err.test.rms.cdih/&nmr.cv.numpart)
            evaluate (&cv.err.test.viol.cdih =&cv.err.test.viol.cdih/&nmr.cv.numpart)
            evaluate (&ave.mlt.tst.rms.cdih=&ave.mlt.tst.rms.cdih+&cv.err.test.rms.cdih)
            evaluate (&ave.mlt.tst.vl.cdih=&ave.mlt.tst.vl.cdih+&cv.err.test.viol.cdih)
            evaluate (&ave2.test.rms.cdih=&ave2.test.rms.cdih
                                         + &cv.err.test.rms.cdih^2)
            evaluate (&ave2.test.viol.cdih=&ave2.test.viol.cdih
                                         + &cv.err.test.viol.cdih^2)
            evaluate (&cv.err.test.rms.cdih = 0)
            evaluate (&cv.err.test.viol.cdih = 0)
         end if
      end if
	 
set message=$message_old echo=$echo_old end