source/wham/src-HCD-5D/oligomer.F

   1       subroutine oligomer
   2       implicit none
   3       include "DIMENSIONS"
   4       include "COMMON.CHAIN"
   5       include "COMMON.INTERACT"
   6       include "COMMON.IOUNITS"
   7       integer i,ii,ipi,ipj,ipmin,j,jmin,k,ix,iy,iz,
   8      &  ixmin,iymin,izmin,ir_start,ir_end
   9       integer iper(maxchain),iaux
  10       double precision dchain,dchainmin,cmchain(3,20)
  11       cmchain=0.0d0
  12       do i=1,nchain
  13         ii=0
  14         do j=chain_border(1,i),chain_border(2,i)
  15           if (itype(j).eq.ntyp1) cycle
  16           ii=ii+1
  17           do k=1,3
  18             cmchain(k,i)=cmchain(k,i)+c(k,j)
  19           enddo
  20         enddo
  21         do k=1,3
  22           cmchain(k,i)=cmchain(k,i)/ii
  23         enddo
  24       enddo
  25       do i=1,nchain
  26         iper(i)=i
  27       enddo
  28       do i=1,nchain-1
  29         dchainmin=1.0d10
  30         do j=i+1,nchain
  31           ipi=iper(i)
  32           ipj=iper(j)
  33           do ix=-1,1
  34             do iy=-1,1
  35               do iz=-1,1
  36                 dchain=(cmchain(1,ipj)-cmchain(1,ipi)+ix*boxxsize)**2+
  37      &                 (cmchain(2,ipj)-cmchain(2,ipi)+iy*boxysize)**2+
  38      &                 (cmchain(3,ipj)-cmchain(3,ipi)+iz*boxzsize)**2
  39 c                write (iout,*) "i",i," ipi",ipi," j",j," ipj",ipj," d",
  40 c     &               dsqrt(dchain)," dmin",dsqrt(dchainmin)," jmin",jmin
  41                 if (dchain.lt.dchainmin) then
  42                   dchainmin=dchain
  43                   ixmin=ix
  44                   iymin=iy
  45                   izmin=iz
  46                   jmin=j
  47                 endif
  48               enddo
  49             enddo
  50           enddo
  51         enddo
  52         if (ixmin.eq.0 .and. iymin.eq.0 .and. izmin.eq.0) cycle
  53         ipj=iper(jmin)
  54         cmchain(1,ipj)=cmchain(1,ipj)+ixmin*boxxsize
  55         cmchain(2,ipj)=cmchain(2,ipj)+iymin*boxysize
  56         cmchain(3,ipj)=cmchain(3,ipj)+izmin*boxzsize
  57         ir_start=chain_border(1,ipj)
  58         if (ir_start.gt.1) ir_start=ir_start-1
  59         ir_end=chain_border(2,ipj)
  60         if (ir_end.lt.nres) ir_end=ir_end+1
  61         do k=ir_start,ir_end
  62           c(1,k)=c(1,k)+ixmin*boxxsize
  63           c(2,k)=c(2,k)+iymin*boxysize
  64           c(3,k)=c(3,k)+izmin*boxzsize
  65           c(1,k+nres)=c(1,k+nres)+ixmin*boxxsize
  66           c(2,k+nres)=c(2,k+nres)+iymin*boxysize
  67           c(3,k+nres)=c(3,k+nres)+izmin*boxzsize
  68         enddo
  69 c        write (iout,*) "jmin",jmin," ipj",ipj,
  70 c     &   " ixmin",ixmin," iymin",iymin," izmin",izmin
  71         iaux=iper(i+1)
  72         iper(i+1)=iper(jmin)
  73         iper(jmin)=iaux
  74       enddo
  75       return
  76       end