source/wham/src-restraints-DFA/promienie.f

   1       subroutine promienie(*)
   2       implicit none
   3       include 'DIMENSIONS'
   4       include 'COMMON.CONTROL'
   5       include 'COMMON.INTERACT'
   6       include 'COMMON.IOUNITS'
   7       include 'COMMON.CONTPAR'
   8       include 'COMMON.LOCAL'
   9       integer i,j
  10       real*8 facont /1.569D0/  ! facont = (2/(1-sqrt(1-1/4)))**(1/6)
  11       character*8 contfunc
  12       character*8 contfuncid(5)/'GB','DIST','CEN','ODC','SIG'/
  13       character*8 ucase
  14       call getenv("CONTFUNC",contfunc)
  15       contfunc=ucase(contfunc)
  16       do icomparfunc=1,5
  17         if (contfunc.eq.contfuncid(icomparfunc)) goto 10
  18       enddo
  19    10 continue
  20       write (iout,*) "Sidechain contact function is ",contfunc,
  21      &  "icomparfunc",icomparfunc
  22       do i=1,ntyp
  23         do j=1,ntyp
  24           if (icomparfunc.lt.3) then
  25             read(isidep1,*) chi_comp(i,j),chip_comp(i,j),sig_comp(i,j),
  26      &       sc_cutoff(i,j)
  27           else if (icomparfunc.lt.5) then
  28             read(isidep1,*) sc_cutoff(i,j)
  29           else if (icomparfunc.eq.5) then
  30             sc_cutoff(i,j)=dsqrt(sigma0(i)**2+sigma0(j)**2)*facont
  31           else
  32             write (iout,*) "Error - Unknown contact function"
  33             return1
  34           endif
  35         enddo
  36       enddo
  37       close (isidep1)
  38       do i=1,ntyp1
  39         if (i.eq.10 .or. i.eq.21) then
  40           dsc_inv(i)=0.0d0
  41         else
  42           dsc_inv(i)=1.0d0/dsc(i)
  43         endif
  44       enddo
  45       return
  46       end