X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=source%2Funres%2Fsrc_CSA_DiL%2Fchainbuild.F;fp=source%2Funres%2Fsrc_CSA_DiL%2Fchainbuild.F;h=0000000000000000000000000000000000000000;hp=45a1a53837e28da1c8198f61d4d9973d13076818;hb=de4bc5453ea46e111d936cb85e1758ed21c08fcd;hpb=b75425747e3e2b448ca5e0ef8367712e1f339124

diff --git a/source/unres/src_CSA_DiL/chainbuild.F b/source/unres/src_CSA_DiL/chainbuild.F
deleted file mode 100644
index 45a1a53..0000000
--- a/source/unres/src_CSA_DiL/chainbuild.F
+++ /dev/null
@@ -1,274 +0,0 @@
-      subroutine chainbuild
-C 
-C Build the virtual polypeptide chain. Side-chain centroids are moveable.
-C As of 2/17/95.
-C
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      include 'COMMON.CHAIN'
-      include 'COMMON.LOCAL'
-      include 'COMMON.GEO'
-      include 'COMMON.VAR'
-      include 'COMMON.IOUNITS'
-      include 'COMMON.NAMES'
-      include 'COMMON.INTERACT'
-      logical lprn
-C Set lprn=.true. for debugging
-      lprn = .false.
-C
-C Define the origin and orientation of the coordinate system and locate the
-C first three CA's and SC(2).
-C
-      call orig_frame
-*
-* Build the alpha-carbon chain.
-*
-      do i=4,nres
-	call locate_next_res(i)
-      enddo     
-C
-C First and last SC must coincide with the corresponding CA.
-C
-      do j=1,3
-	dc(j,nres+1)=0.0D0
-        dc_norm(j,nres+1)=0.0D0
-	dc(j,nres+nres)=0.0D0
-        dc_norm(j,nres+nres)=0.0D0
-        c(j,nres+1)=c(j,1)
-        c(j,nres+nres)=c(j,nres)
-      enddo
-*
-* Temporary diagnosis
-*
-      if (lprn) then
-
-      call cartprint
-      write (iout,'(/a)') 'Recalculated internal coordinates'
-      do i=2,nres-1
-	do j=1,3
-	  c(j,maxres2)=0.5D0*(c(j,i-1)+c(j,i+1))
-        enddo
-        be=0.0D0
-        if (i.gt.3) be=rad2deg*beta(i-3,i-2,i-1,i)
-        be1=rad2deg*beta(nres+i,i,maxres2,i+1)
-        alfai=0.0D0
-        if (i.gt.2) alfai=rad2deg*alpha(i-2,i-1,i)
-        write (iout,1212) restyp(itype(i)),i,dist(i-1,i),
-     &  alfai,be,dist(nres+i,i),rad2deg*alpha(nres+i,i,maxres2),be1
-      enddo   
- 1212 format (a3,'(',i3,')',2(f10.5,2f10.2))
-
-      endif
-
-      return
-      end
-c-------------------------------------------------------------------------
-      subroutine orig_frame
-C
-C Define the origin and orientation of the coordinate system and locate 
-C the first three atoms.
-C
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      include 'COMMON.CHAIN'
-      include 'COMMON.LOCAL'
-      include 'COMMON.GEO'
-      include 'COMMON.VAR'
-      cost=dcos(theta(3))
-      sint=dsin(theta(3))
-      t(1,1,1)=-cost
-      t(1,2,1)=-sint 
-      t(1,3,1)= 0.0D0
-      t(2,1,1)=-sint
-      t(2,2,1)= cost
-      t(2,3,1)= 0.0D0
-      t(3,1,1)= 0.0D0
-      t(3,2,1)= 0.0D0
-      t(3,3,1)= 1.0D0
-      r(1,1,1)= 1.0D0
-      r(1,2,1)= 0.0D0
-      r(1,3,1)= 0.0D0
-      r(2,1,1)= 0.0D0
-      r(2,2,1)= 1.0D0
-      r(2,3,1)= 0.0D0
-      r(3,1,1)= 0.0D0
-      r(3,2,1)= 0.0D0
-      r(3,3,1)= 1.0D0
-      do i=1,3
-        do j=1,3
-          rt(i,j,1)=t(i,j,1)
-        enddo
-      enddo
-      do i=1,3
-        do j=1,3
-          prod(i,j,1)=0.0D0
-          prod(i,j,2)=t(i,j,1)
-        enddo
-        prod(i,i,1)=1.0D0
-      enddo   
-      c(1,1)=0.0D0
-      c(2,1)=0.0D0
-      c(3,1)=0.0D0
-      c(1,2)=vbld(2)
-      c(2,2)=0.0D0
-      c(3,2)=0.0D0
-      dc(1,0)=0.0d0
-      dc(2,0)=0.0D0
-      dc(3,0)=0.0D0
-      dc(1,1)=vbld(2)
-      dc(2,1)=0.0D0
-      dc(3,1)=0.0D0
-      dc_norm(1,0)=0.0D0
-      dc_norm(2,0)=0.0D0
-      dc_norm(3,0)=0.0D0
-      dc_norm(1,1)=1.0D0
-      dc_norm(2,1)=0.0D0
-      dc_norm(3,1)=0.0D0
-      do j=1,3
-        dc_norm(j,2)=prod(j,1,2)
-	dc(j,2)=vbld(3)*prod(j,1,2)
-	c(j,3)=c(j,2)+dc(j,2)
-      enddo
-      call locate_side_chain(2)
-      return
-      end
-c-----------------------------------------------------------------------------
-      subroutine locate_next_res(i)
-C
-C Locate CA(i) and SC(i-1)
-C
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      include 'COMMON.CHAIN'
-      include 'COMMON.LOCAL'
-      include 'COMMON.GEO'
-      include 'COMMON.VAR'
-      include 'COMMON.IOUNITS'
-      include 'COMMON.NAMES'
-      include 'COMMON.INTERACT'
-C
-C Define the rotation matrices corresponding to CA(i)
-C
-#ifdef OSF
-      theti=theta(i)
-      if (theti.ne.theti) theti=100.0     
-      phii=phi(i)
-      if (phii.ne.phii) phii=180.0     
-#else
-      theti=theta(i)      
-      phii=phi(i)
-#endif
-      cost=dcos(theti)
-      sint=dsin(theti)
-      cosphi=dcos(phii)
-      sinphi=dsin(phii)
-* Define the matrices of the rotation about the virtual-bond valence angles
-* theta, T(i,j,k), virtual-bond dihedral angles gamma (miscalled PHI in this
-* program), R(i,j,k), and, the cumulative matrices of rotation RT
-      t(1,1,i-2)=-cost
-      t(1,2,i-2)=-sint 
-      t(1,3,i-2)= 0.0D0
-      t(2,1,i-2)=-sint
-      t(2,2,i-2)= cost
-      t(2,3,i-2)= 0.0D0
-      t(3,1,i-2)= 0.0D0
-      t(3,2,i-2)= 0.0D0
-      t(3,3,i-2)= 1.0D0
-      r(1,1,i-2)= 1.0D0
-      r(1,2,i-2)= 0.0D0
-      r(1,3,i-2)= 0.0D0
-      r(2,1,i-2)= 0.0D0
-      r(2,2,i-2)=-cosphi
-      r(2,3,i-2)= sinphi
-      r(3,1,i-2)= 0.0D0
-      r(3,2,i-2)= sinphi
-      r(3,3,i-2)= cosphi
-      rt(1,1,i-2)=-cost
-      rt(1,2,i-2)=-sint
-      rt(1,3,i-2)=0.0D0
-      rt(2,1,i-2)=sint*cosphi
-      rt(2,2,i-2)=-cost*cosphi
-      rt(2,3,i-2)=sinphi
-      rt(3,1,i-2)=-sint*sinphi
-      rt(3,2,i-2)=cost*sinphi
-      rt(3,3,i-2)=cosphi
-      call matmult(prod(1,1,i-2),rt(1,1,i-2),prod(1,1,i-1))
-      do j=1,3
-        dc_norm(j,i-1)=prod(j,1,i-1)
-        dc(j,i-1)=vbld(i)*prod(j,1,i-1)
-        c(j,i)=c(j,i-1)+dc(j,i-1)
-      enddo
-cd    print '(2i3,2(3f10.5,5x))', i-1,i,(dc(j,i-1),j=1,3),(c(j,i),j=1,3)
-C 
-C Now calculate the coordinates of SC(i-1)
-C
-      call locate_side_chain(i-1)
-      return
-      end
-c-----------------------------------------------------------------------------
-      subroutine locate_side_chain(i)
-C 
-C Locate the side-chain centroid i, 1 < i < NRES. Put in C(*,NRES+i).
-C
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      include 'COMMON.CHAIN'
-      include 'COMMON.LOCAL'
-      include 'COMMON.GEO'
-      include 'COMMON.VAR'
-      include 'COMMON.IOUNITS'
-      include 'COMMON.NAMES'
-      include 'COMMON.INTERACT'
-      dimension xx(3)
-
-c      dsci=dsc(itype(i))
-c      dsci_inv=dsc_inv(itype(i))
-      dsci=vbld(i+nres)
-      dsci_inv=vbld_inv(i+nres)
-#ifdef OSF
-      alphi=alph(i)
-      omegi=omeg(i)
-      if (alphi.ne.alphi) alphi=100.0
-      if (omegi.ne.omegi) omegi=-100.0
-#else
-      alphi=alph(i)
-      omegi=omeg(i)
-#endif
-      cosalphi=dcos(alphi)
-      sinalphi=dsin(alphi)
-      cosomegi=dcos(omegi)
-      sinomegi=dsin(omegi) 
-      xp= dsci*cosalphi
-      yp= dsci*sinalphi*cosomegi
-      zp=-dsci*sinalphi*sinomegi
-* Now we have to rotate the coordinate system by 180-theta(i)/2 so as to get its
-* X-axis aligned with the vector DC(*,i)
-      theta2=pi-0.5D0*theta(i+1)
-      cost2=dcos(theta2)
-      sint2=dsin(theta2)
-      xx(1)= xp*cost2+yp*sint2
-      xx(2)=-xp*sint2+yp*cost2
-      xx(3)= zp
-cd    print '(a3,i3,3f10.5,5x,3f10.5)',restyp(itype(i)),i,
-cd   &   xp,yp,zp,(xx(k),k=1,3)
-      do j=1,3
-        xloc(j,i)=xx(j)
-      enddo
-* Bring the SC vectors to the common coordinate system.
-      xx(1)=xloc(1,i)
-      xx(2)=xloc(2,i)*r(2,2,i-1)+xloc(3,i)*r(2,3,i-1)
-      xx(3)=xloc(2,i)*r(3,2,i-1)+xloc(3,i)*r(3,3,i-1)
-      do j=1,3
-	xrot(j,i)=xx(j)
-      enddo
-      do j=1,3
-        rj=0.0D0
-        do k=1,3
-          rj=rj+prod(j,k,i-1)*xx(k)
-        enddo
-        dc(j,nres+i)=rj
-        dc_norm(j,nres+i)=rj*dsci_inv
-        c(j,nres+i)=c(j,i)+rj
-      enddo
-      return
-      end