--- /dev/null
+ 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.IOUNITS'
+ include 'COMMON.MCM'
+ dimension x(3),e(3,3),e1(3),e2(3),e3(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(i2,i3,i4,e1,e2,e3,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