subroutine bond_move(nbond,nstart,psi,lprint,error) C Move NBOND fragment starting from the CA(nstart) by angle PSI. implicit real*8 (a-h,o-z) include 'DIMENSIONS' integer nbond,nstart double precision psi logical fail,error,lprint include 'COMMON.GEO' include 'COMMON.CHAIN' include 'COMMON.VAR' include 'COMMON.REFSYS' include 'COMMON.IOUNITS' include 'COMMON.MCM' dimension x(3),e(3,3),rot(3,3),trans(3,3) error=.false. nend=nstart+nbond if (print_mc.gt.2) then write (iout,*) 'nstart=',nstart,' nend=',nend,' nbond=',nbond write (iout,*) 'psi=',psi write (iout,'(a)') 'Original coordinates of the fragment' do i=nstart,nend write (iout,'(i5,3f10.5)') i,(c(j,i),j=1,3) enddo endif if (nstart.lt.1 .or. nend .gt.nres .or. nbond.lt.2 .or. & nbond.ge.nres-1) then write (iout,'(a)') 'Bad data in BOND_MOVE.' error=.true. return endif C Generate the reference system. i2=nend i3=nstart i4=nstart+1 call refsys(error) C Return, if couldn't define the reference system. if (error) return C Compute the transformation matrix. cospsi=dcos(psi) sinpsi=dsin(psi) rot(1,1)=1.0D0 rot(1,2)=0.0D0 rot(1,3)=0.0D0 rot(2,1)=0.0D0 rot(2,2)=cospsi rot(2,3)=-sinpsi rot(3,1)=0.0D0 rot(3,2)=sinpsi rot(3,3)=cospsi do i=1,3 e(1,i)=e1(i) e(2,i)=e2(i) e(3,i)=e3(i) enddo if (print_mc.gt.2) then write (iout,'(a)') 'Reference system and matrix r:' do i=1,3 write(iout,'(i5,2(3f10.5,5x))')i,(e(i,j),j=1,3),(rot(i,j),j=1,3) enddo endif call matmult(rot,e,trans) do i=1,3 do j=1,3 e(i,1)=e1(i) e(i,2)=e2(i) e(i,3)=e3(i) enddo enddo call matmult(e,trans,trans) if (lprint) then write (iout,'(a)') 'The trans matrix:' do i=1,3 write (iout,'(i5,3f10.5)') i,(trans(i,j),j=1,3) enddo endif do i=nstart,nend do j=1,3 rij=c(j,nstart) do k=1,3 rij=rij+trans(j,k)*(c(k,i)-c(k,nstart)) enddo x(j)=rij enddo do j=1,3 c(j,i)=x(j) enddo enddo if (lprint) then write (iout,'(a)') 'Rotated coordinates of the fragment' do i=nstart,nend write (iout,'(i5,3f10.5)') i,(c(j,i),j=1,3) enddo endif c call int_from_cart(.false.,lprint) if (nstart.gt.1) then theta(nstart+1)=alpha(nstart-1,nstart,nstart+1) phi(nstart+2)=beta(nstart-1,nstart,nstart+1,nstart+2) if (nstart.gt.2) phi(nstart+1)= & beta(nstart-2,nstart-1,nstart,nstart+1) endif if (nend.lt.nres) then theta(nend+1)=alpha(nend-1,nend,nend+1) phi(nend+1)=beta(nend-2,nend-1,nend,nend+1) if (nend.lt.nres-1) phi(nend+2)= & beta(nend-1,nend,nend+1,nend+2) endif if (print_mc.gt.2) then write (iout,'(/a,i3,a,i3,a/)') & 'Moved internal coordinates of the ',nstart,'-',nend, & ' fragment:' do i=nstart+1,nstart+2 write (iout,'(i5,2f10.5)') i,rad2deg*theta(i),rad2deg*phi(i) enddo do i=nend+1,nend+2 write (iout,'(i5,2f10.5)') i,rad2deg*theta(i),rad2deg*phi(i) enddo endif return end