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

   1       subroutine check_vecgrad
   2       implicit real*8 (a-h,o-z)
   3       include 'DIMENSIONS'
   4       include 'COMMON.IOUNITS'
   5       include 'COMMON.GEO'
   6       include 'COMMON.VAR'
   7       include 'COMMON.LOCAL'
   8       include 'COMMON.CHAIN'
   9       include 'COMMON.VECTORS'
  10       dimension uygradt(3,3,2,maxres),uzgradt(3,3,2,maxres)
  11       dimension uyt(3,maxres),uzt(3,maxres)
  12       dimension uygradn(3,3,2),uzgradn(3,3,2),erij(3)
  13       double precision delta /1.0d-7/
  14       call vec_and_deriv
  15 cd      do i=1,nres
  16 crc          write(iout,'(2i5,2(3f10.5,5x))') i,1,dc_norm(:,i)
  17 crc          write(iout,'(2i5,2(3f10.5,5x))') i,2,uy(:,i)
  18 crc          write(iout,'(2i5,2(3f10.5,5x)/)')i,3,uz(:,i)
  19 cd          write(iout,'(2i5,2(3f10.5,5x))') i,1,
  20 cd     &     (dc_norm(if90,i),if90=1,3)
  21 cd          write(iout,'(2i5,2(3f10.5,5x))') i,2,(uy(if90,i),if90=1,3)
  22 cd          write(iout,'(2i5,2(3f10.5,5x)/)')i,3,(uz(if90,i),if90=1,3)
  23 cd          write(iout,'(a)')
  24 cd      enddo
  25       do i=1,nres
  26         do j=1,2
  27           do k=1,3
  28             do l=1,3
  29               uygradt(l,k,j,i)=uygrad(l,k,j,i)
  30               uzgradt(l,k,j,i)=uzgrad(l,k,j,i)
  31             enddo
  32           enddo
  33         enddo
  34       enddo
  35       call vec_and_deriv
  36       do i=1,nres
  37         do j=1,3
  38           uyt(j,i)=uy(j,i)
  39           uzt(j,i)=uz(j,i)
  40         enddo
  41       enddo
  42       do i=1,nres
  43 cd        write (iout,*) 'i=',i
  44         do k=1,3
  45           erij(k)=dc_norm(k,i)
  46         enddo
  47         do j=1,3
  48           do k=1,3
  49             dc_norm(k,i)=erij(k)
  50           enddo
  51           dc_norm(j,i)=dc_norm(j,i)+delta
  52 c          fac=dsqrt(scalar(dc_norm(1,i),dc_norm(1,i)))
  53 c          do k=1,3
  54 c            dc_norm(k,i)=dc_norm(k,i)/fac
  55 c          enddo
  56 c          write (iout,*) (dc_norm(k,i),k=1,3)
  57 c          write (iout,*) (erij(k),k=1,3)
  58           call vec_and_deriv
  59           do k=1,3
  60             uygradn(k,j,1)=(uy(k,i)-uyt(k,i))/delta
  61             uygradn(k,j,2)=(uy(k,i-1)-uyt(k,i-1))/delta
  62             uzgradn(k,j,1)=(uz(k,i)-uzt(k,i))/delta
  63             uzgradn(k,j,2)=(uz(k,i-1)-uzt(k,i-1))/delta
  64           enddo
  65 c          write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
  66 c     &      j,(uzgradt(k,j,1,i),k=1,3),(uzgradn(k,j,1),k=1,3),
  67 c     &      (uzgradt(k,j,2,i-1),k=1,3),(uzgradn(k,j,2),k=1,3)
  68         enddo
  69         do k=1,3
  70           dc_norm(k,i)=erij(k)
  71         enddo
  72 cd        do k=1,3
  73 cd          write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
  74 cd     &      k,(uygradt(k,l,1,i),l=1,3),(uygradn(k,l,1),l=1,3),
  75 cd     &      (uygradt(k,l,2,i-1),l=1,3),(uygradn(k,l,2),l=1,3)
  76 cd          write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
  77 cd     &      k,(uzgradt(k,l,1,i),l=1,3),(uzgradn(k,l,1),l=1,3),
  78 cd     &      (uzgradt(k,l,2,i-1),l=1,3),(uzgradn(k,l,2),l=1,3)
  79 cd          write (iout,'(a)')
  80 cd        enddo
  81       enddo
  82       return
  83       end