Merge branch 'devel' into feature-ga

[unres.git] / source / unres / src_MD / src / bond_move.f

diff --git a/source/unres/src_MD/src/bond_move.f b/source/unres/src_MD/src/bond_move.f
deleted file mode 100644 (file)
index 4c0761a..0000000
--- a/source/unres/src_MD/src/bond_move.f
+++ /dev/null
@@ -1,125 +0,0 @@
-      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