source/cluster/wham/src-M-SAXS-homology/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 nchain,i,ii,ipi,ipj,ipmin,j,jmin,k,ix,iy,iz,
   8      &  ixmin,iymin,izmin
   9       logical newchain
  10       integer ichain(2,20),iper(20),iaux
  11       double precision dchain,dchainmin,cmchain(3,20)
  12       nchain=1
  13       newchain=.false.
  14       ichain(1,nchain)=1
  15       do i=2,nres
  16         if (itype(i).eq.ntyp1) then
  17           if (newchain) then
  18             ichain(2,nchain)=i
  19             nchain=nchain+1
  20             newchain=.false.
  21           else
  22             newchain=.true.
  23             ichain(1,nchain)=i
  24           endif
  25         endif
  26       enddo
  27       ichain(2,nchain)=nres
  28       write (iout,*) "Chains"
  29       do i=1,nchain
  30         write (iout,*) i,ichain(1,i),ichain(2,i)
  31       enddo
  32       cmchain=0.0d0
  33       do i=1,nchain
  34         ii=0
  35         do j=ichain(1,i),ichain(2,i)
  36           if (itype(j).eq.ntyp1) cycle
  37           ii=ii+1
  38           do k=1,3
  39             cmchain(k,i)=cmchain(k,i)+c(k,j)
  40           enddo
  41         enddo
  42         do k=1,3
  43           cmchain(k,i)=cmchain(k,i)/ii
  44         enddo
  45       enddo
  46       do i=1,nchain
  47         iper(i)=i
  48       enddo
  49       do i=1,nchain
  50         dchainmin=1.0d10
  51         do j=i+1,nchain
  52           ipi=iper(i)
  53           ipj=iper(j)
  54           do ix=-1,1
  55             do iy=-1,1
  56               do iz=-1,1
  57                 dchain=(cmchain(1,ipj)-cmchain(1,ipi)+ix*boxxsize)**2+
  58      &                 (cmchain(2,ipj)-cmchain(2,ipi)+iy*boxysize)**2+
  59      &                 (cmchain(3,ipj)-cmchain(3,ipi)+iz*boxzsize)**2
  60                 if (dchain.lt.dchainmin) then
  61                   dchainmin=dchain
  62                   ixmin=ix
  63                   iymin=iy
  64                   izmin=iz
  65                   jmin=j
  66                 endif
  67               enddo
  68             enddo
  69           enddo
  70         enddo
  71         cmchain(1,jmin)=cmchain(1,jmin)+ixmin*boxxsize
  72         cmchain(2,jmin)=cmchain(2,jmin)+iymin*boxysize
  73         cmchain(3,jmin)=cmchain(3,jmin)+izmin*boxzsize
  74         do k=ichain(1,jmin),ichain(2,jmin)
  75           c(1,k)=c(1,k)+ixmin*boxxsize
  76           c(2,k)=c(2,k)+iymin*boxysize
  77           c(3,k)=c(3,k)+izmin*boxzsize
  78         enddo
  79         write (iout,*) "jmin",jmin," ixmin",ixmin," iymin",iymin,
  80      &   " izmin",izmin
  81         iaux=iper(i+1)
  82         iper(i+1)=iper(jmin)
  83         iper(jmin)=iaux
  84       enddo
  85       return
  86       end