source/unres/src_CSA_DiL/diff12.f

   1 cccccccccccccccccccccccccccccccccc
   2       subroutine get_diff12(aarray,barray,diff)
   3       implicit real*8 (a-h,o-z)
   4       include 'DIMENSIONS'
   5       include 'COMMON.CSA'
   6       include 'COMMON.BANK'
   7       include 'COMMON.CHAIN'
   8       include 'COMMON.GEO'
   9       include 'COMMON.INTERACT'
  10       include 'COMMON.VAR'
  11       dimension aarray(mxang,maxres,mxch),
  12      & barray(mxang,maxres,mxch)
  13       real x1(maxres),y1(maxres),z1(maxres)
  14       integer n_1(maxres),L1
  15       real x2(maxres),y2(maxres),z2(maxres)
  16       integer n_2(maxres),L2
  17       real TM,Rcomm
  18       integer Lcomm
  19
  20
  21       IF(tm_score) THEN
  22
  23       do k=1,numch
  24        do j=2,nres-1
  25         theta(j+1)=barray(1,j,k)
  26         phi(j+2)=barray(2,j,k)
  27         alph(j)=barray(3,j,k)
  28         omeg(j)=barray(4,j,k)
  29        enddo
  30       enddo
  31       call chainbuild
  32       L1=0
  33       do i=nnt,nct
  34         L1=L1+1
  35          n_1(L1)=L1
  36          x1(L1)=c(1,i)
  37          y1(L1)=c(2,i)
  38          z1(L1)=c(3,i)
  39       enddo
  40
  41       do k=1,numch
  42        do j=2,nres-1
  43         theta(j+1)=aarray(1,j,k)
  44         phi(j+2)=aarray(2,j,k)
  45         alph(j)=aarray(3,j,k)
  46         omeg(j)=aarray(4,j,k)
  47        enddo
  48       enddo
  49       call chainbuild
  50       L2=0
  51       do i=nnt,nct
  52         L2=L2+1
  53          n_2(L2)=L2
  54          x2(L2)=c(1,i)
  55          y2(L2)=c(2,i)
  56          z2(L2)=c(3,i)
  57       enddo
  58
  59       call TMscore(L1,x1,y1,z1,n_1,L2,x2,y2,z2,n_2,TM,Rcomm,Lcomm)
  60       diff=1.0d0-TM
  61
  62 cd      write(*,*)'TMscore=',TM,diff
  63 cd      write(*,*)'Number of residues in common=',Lcomm
  64 cd      write(*,*)'RMSD of the common residues=',Rcomm
  65
  66       ELSE
  67       diff=0.d0
  68       do k=1,numch
  69        do j=2,nres-1
  70 c       do i=1,4
  71 c        do i=1,2
  72         do i=1,ndiff
  73          dif=rad2deg*dabs(aarray(i,j,k)-barray(i,j,k))
  74          if(dif.gt.180.) dif=360.-dif
  75          if (dif.gt.diffcut) diff=diff+dif
  76         enddo
  77        enddo
  78       enddo
  79       ENDIF
  80       return
  81       end
  82 ccccccccccccccccccccccccccccccccccccccccccccccccc