! module file: scalecoolsetup
!
! CNS MODULE
! **********
!
! Authors: Gregory L. Warren and Axel T. Brunger
!
! copyright Yale University
!
! version 2/25/98
!
! Function:
!    This module sets up the NMR restraint data weighting 
!    scheme for either the first or second slow-cooling 
!    dynamics sections
!
! Requirements:
!    See the top level script file for the 
!    defined parameter(s). 
! 
!

module { scalecoolsetup }
( 
   &kdani=kdani;             {INPUT: dani force and class numbers}
   &ksani=ksani;             {INPUT: sani force and class numbers}
   &nmr=nmr;                 {INPUT: nmr restraints parameters}
   &input.noe.scale=input.noe.scale;    {INPUT: noe weight}
   &input.cdih.scale=input.cdih.scale;  {INPUT: cdih weight}
   &input.ncycle=input.ncycle;          {INPUT: number of dynamics cycles}
)

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

   noe 
      scale * &input.noe.scale
   end
	
   restraints dihedral 
      scale = &input.cdih.scale 
   end
		
   evaluate ($count = 1)
   while (&exist%nmr.dani.file.$count=true) loop nloop
      if (&nmr.dani.file.$count # "" ) then
         if (&kdani.cart.flag=true) then
            evaluate (&kdani.start=1.0)
            evaluate (&kdani.finish=&nmr.dani.force.finl.$count)
         elseif (&kdani.inter.flag=true) then
            evaluate (&kdani.start=&nmr.dani.force.init.$count)
            evaluate (&kdani.finish=1.0)
         else
            evaluate (&kdani.start=&nmr.dani.force.init.$count)
            evaluate (&kdani.finish=&nmr.dani.force.finl.$count)
         end if
         evaluate (&kdani.$count  = &kdani.start)
         evaluate (&kdani.fac.$count = (&kdani.finish/
                                        &kdani.start)^(1/&input.ncycle))
      end if
      evaluate ($count = $count + 1)
   end loop nloop

   evaluate ($count = 1)
   while (&exist%nmr.sani.file.$count=true) loop nloop
      if (&nmr.sani.file.$count # "" ) then
         if (&ksani.cart.flag=true) then
            evaluate (&ksani.start=1.0)
            evaluate (&ksani.finish=&nmr.sani.force.finl.$count)
         elseif (&ksani.inter.flag=true) then
            evaluate (&ksani.start=&nmr.sani.force.init.$count)
            evaluate (&ksani.finish=1.0)
         else
            evaluate (&ksani.start=&nmr.sani.force.init.$count)
            evaluate (&ksani.finish=&nmr.sani.force.finl.$count)
         end if
         evaluate (&ksani.$count  = &ksani.start)
         evaluate (&ksani.fac.$count = (&ksani.finish/
                                        &ksani.start)^(1/&input.ncycle))
      end if
      evaluate ($count = $count + 1)
   end loop nloop

set message=$message_old echo=$echo_old end