-C-----------------------------------------------------------------------------
- subroutine check_vecgrad
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- include 'COMMON.IOUNITS'
- include 'COMMON.GEO'
- include 'COMMON.VAR'
- include 'COMMON.LOCAL'
- include 'COMMON.CHAIN'
- include 'COMMON.VECTORS'
- dimension uygradt(3,3,2,maxres),uzgradt(3,3,2,maxres)
- dimension uyt(3,maxres),uzt(3,maxres)
- dimension uygradn(3,3,2),uzgradn(3,3,2),erij(3)
- double precision delta /1.0d-7/
- call vec_and_deriv
-cd do i=1,nres
-crc write(iout,'(2i5,2(3f10.5,5x))') i,1,dc_norm(:,i)
-crc write(iout,'(2i5,2(3f10.5,5x))') i,2,uy(:,i)
-crc write(iout,'(2i5,2(3f10.5,5x)/)')i,3,uz(:,i)
-cd write(iout,'(2i5,2(3f10.5,5x))') i,1,
-cd & (dc_norm(if90,i),if90=1,3)
-cd write(iout,'(2i5,2(3f10.5,5x))') i,2,(uy(if90,i),if90=1,3)
-cd write(iout,'(2i5,2(3f10.5,5x)/)')i,3,(uz(if90,i),if90=1,3)
-cd write(iout,'(a)')
-cd enddo
- do i=1,nres
- do j=1,2
- do k=1,3
- do l=1,3
- uygradt(l,k,j,i)=uygrad(l,k,j,i)
- uzgradt(l,k,j,i)=uzgrad(l,k,j,i)
- enddo
- enddo
- enddo
- enddo
- call vec_and_deriv
- do i=1,nres
- do j=1,3
- uyt(j,i)=uy(j,i)
- uzt(j,i)=uz(j,i)
- enddo
- enddo
- do i=1,nres
-cd write (iout,*) 'i=',i
- do k=1,3
- erij(k)=dc_norm(k,i)
- enddo
- do j=1,3
- do k=1,3
- dc_norm(k,i)=erij(k)
- enddo
- dc_norm(j,i)=dc_norm(j,i)+delta
-c fac=dsqrt(scalar(dc_norm(1,i),dc_norm(1,i)))
-c do k=1,3
-c dc_norm(k,i)=dc_norm(k,i)/fac
-c enddo
-c write (iout,*) (dc_norm(k,i),k=1,3)
-c write (iout,*) (erij(k),k=1,3)
- call vec_and_deriv
- do k=1,3
- uygradn(k,j,1)=(uy(k,i)-uyt(k,i))/delta
- uygradn(k,j,2)=(uy(k,i-1)-uyt(k,i-1))/delta
- uzgradn(k,j,1)=(uz(k,i)-uzt(k,i))/delta
- uzgradn(k,j,2)=(uz(k,i-1)-uzt(k,i-1))/delta
- enddo
-c write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
-c & j,(uzgradt(k,j,1,i),k=1,3),(uzgradn(k,j,1),k=1,3),
-c & (uzgradt(k,j,2,i-1),k=1,3),(uzgradn(k,j,2),k=1,3)
- enddo
- do k=1,3
- dc_norm(k,i)=erij(k)
- enddo
-cd do k=1,3
-cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
-cd & k,(uygradt(k,l,1,i),l=1,3),(uygradn(k,l,1),l=1,3),
-cd & (uygradt(k,l,2,i-1),l=1,3),(uygradn(k,l,2),l=1,3)
-cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
-cd & k,(uzgradt(k,l,1,i),l=1,3),(uzgradn(k,l,1),l=1,3),
-cd & (uzgradt(k,l,2,i-1),l=1,3),(uzgradn(k,l,2),l=1,3)
-cd write (iout,'(a)')
-cd enddo
- enddo
- return
- end