source/unres/src-HCD-5D/orig_frame_chain.F

   1       subroutine orig_frame_chain(istart)
   2 C
   3 C Define the origin and orientation of the coordinate system starting
   4 C at residue istart and locate sites istart+1 and istart+2. The
   5 C coordinates of site istart and the respective dc and dc_norm must be
   6 C pre-defined
   7 C
   8       implicit none
   9       integer i,j,istart,ichain
  10       double precision cost,sint,cosg,sing,aux
  11       include 'DIMENSIONS'
  12       include 'COMMON.CHAIN'
  13       include 'COMMON.IOUNITS'
  14       include 'COMMON.LOCAL'
  15       include 'COMMON.GEO'
  16       include 'COMMON.VAR'
  17       cost=dc_norm(1,istart)
  18       aux=dsqrt(dc_norm(2,istart)**2+dc_norm(3,istart)**2)
  19       cosg=dc_norm(2,istart)/aux
  20       sing=dc_norm(3,istart)/aux
  21       cost=dcos(theta(istart+2))
  22       sint=dsin(theta(istart+2))
  23       prod(1,1,istart)=cost
  24       prod(1,2,istart)=-sint
  25       prod(1,3,istart)=0.0d0
  26       prod(2,1,istart)=sint*cosg
  27       prod(2,2,istart)=cost*cosg
  28       prod(2,3,istart)=-sing
  29       prod(3,1,istart)=sint*sing
  30       prod(3,2,istart)=cost*sing
  31       prod(3,3,istart)=cosg
  32       aux=prod(1,1,istart)*(prod(2,2,istart)*prod(3,3,istart)
  33      & -prod(3,2,istart)*prod(2,3,istart))
  34      & -prod(1,2,istart)*(prod(2,1,istart)*prod(3,3,istart)
  35      & -prod(3,1,istart)*prod(2,3,istart))
  36      & +prod(1,3,istart)*(prod(2,1,istart)*prod(3,2,istart)
  37      & -prod(3,1,istart)*prod(2,2,istart))
  38 c      write (iout,*) "orig_frame_chain prod",istart
  39 c      do i=1,3
  40 c        write(iout,'(i5,3f10.5)') i,(prod(i,j,istart),j=1,3)
  41 c      enddo
  42 c      write (iout,*) "orig_frame_chain: prod",istart," determinant",aux
  43       t(1,1,istart)=cost
  44       t(1,2,istart)=-sint
  45       t(1,3,istart)= 0.0D0
  46       t(2,1,istart)=sint
  47       t(2,2,istart)=cost
  48       t(2,3,istart)= 0.0D0
  49       t(3,1,istart)= 0.0D0
  50       t(3,2,istart)= 0.0D0
  51       t(3,3,istart)= 1.0D0
  52       r(1,1,istart)= 1.0D0
  53       r(1,2,istart)= 0.0D0
  54       r(1,3,istart)= 0.0D0
  55       r(2,1,istart)= 0.0D0
  56       r(2,2,istart)= 1.0D0
  57       r(2,3,istart)= 0.0D0
  58       r(3,1,istart)= 0.0D0
  59       r(3,2,istart)= 0.0D0
  60       r(3,3,istart)= 1.0D0
  61       do i=1,3
  62         do j=1,3
  63           rt(i,j,istart)=t(i,j,istart)
  64         enddo
  65       enddo
  66       call matmult(prod(1,1,istart),rt(1,1,istart),prod(1,1,istart+1))
  67 c      aux=prod(1,1,istart+1)*(prod(2,2,istart+1)*prod(3,3,istart+1)
  68 c     & -prod(3,2,istart+1)*prod(2,3,istart+1))
  69 c     & -prod(1,2,istart+1)*(prod(2,1,istart+1)*prod(3,3,istart+1)
  70 c     & -prod(3,1,istart+1)*prod(2,3,istart+1))
  71 c     & +prod(1,3,istart+1)*(prod(2,1,istart+1)*prod(3,2,istart+1)
  72 c     & -prod(3,1,istart+1)*prod(2,2,istart+1))
  73 c      write (iout,*) "orig_frame_chain prod",istart+1
  74 c      do i=1,3
  75 c        write(iout,'(i5,3f10.5)') i,(prod(i,j,istart+1),j=1,3)
  76 c      enddo
  77 c      write (iout,*)"orig_frame_chain: prod",istart+1," determinant",aux
  78       do j=1,3
  79         dc_norm(j,istart+1)=prod(j,1,istart+1)
  80         dc(j,istart+1)=vbld(istart+2)*prod(j,1,istart+1)
  81         c(j,istart+2)=c(j,istart+1)+dc(j,istart+1)
  82       enddo
  83       call locate_side_chain(istart+1)
  84       return
  85       end