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