source/wham/src/promienie.f

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