include 'COMMON.VAR'
cost=dcos(theta(3))
sint=dsin(theta(3))
- t(1,1,1)=-cost
+ 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(2,1,1)=sint
+ t(2,2,1)=cost
t(2,3,1)= 0.0D0
t(3,1,1)= 0.0D0
t(3,2,1)= 0.0D0
C Locate CA(i) and SC(i-1)
C
implicit none
- integer i,j
+ integer i,j,k
double precision theti,phii,cost,sint,cosphi,sinphi
include 'DIMENSIONS'
include 'COMMON.CHAIN'
sint=dsin(theti)
cosphi=dcos(phii)
sinphi=dsin(phii)
+c write (iout,*) "locate_next_res i",i
* 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(1,2,i-2)= sint
t(1,3,i-2)= 0.0D0
t(2,1,i-2)=-sint
- t(2,2,i-2)= cost
+ t(2,2,i-2)=-cost
t(2,3,i-2)= 0.0D0
t(3,1,i-2)= 0.0D0
t(3,2,i-2)= 0.0D0
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(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(1,2,i-2)= sint
rt(1,3,i-2)=0.0D0
- rt(2,1,i-2)=sint*cosphi
+ rt(2,1,i-2)=-sint*cosphi
rt(2,2,i-2)=-cost*cosphi
- rt(2,3,i-2)=sinphi
+ 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
+ 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))
+c write (iout,*) "prod",i-2
+c do j=1,3
+c write (iout,*) (prod(j,k,i-2),k=1,3)
+c enddo
+c write (iout,*) "prod",i-1
+c do j=1,3
+c write (iout,*) (prod(j,k,i-1),k=1,3)
+c enddo
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
+c write (iout,*) "dc",i-1,(dc(j,i-1),j=1,3)
+c write (iout,*) "c",i,(dc(j,i),j=1,3)
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)
return
end
c-----------------------------------------------------------------------------
+ subroutine sc_coord_rebuild(i)
+C
+C Locate the side-chain centroid i, 1 < i < NRES. Put in C(*,NRES+i).
+C
+ implicit none
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.LOCAL'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.NAMES'
+ include 'COMMON.INTERACT'
+ integer i,j,k
+ double precision xx(3)
+ double precision dsci,dsci_inv,alphi,omegi,cosalphi,sinalphi,
+ & cosomegi,sinomegi,rp(3),theta2,cost2,sint2,rj
+ double precision scalar
+ double precision ref(3,3),scalp,sscalp,refnorm
+ double precision alpha,beta
+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)
+ rp(1)= cosalphi
+ rp(2)= sinalphi*cosomegi
+ rp(3)=-sinalphi*sinomegi
+c Build the reference system
+ do j=1,3
+ ref(j,1)=-dc_norm(j,i-1)+dc_norm(j,i)
+ enddo
+ refnorm=dsqrt(scalar(ref(1,1),ref(1,1)))
+ do j=1,3
+ ref(j,1)=ref(j,1)/refnorm
+ enddo
+ scalp=scalar(ref(1,1),dc_norm(1,i))
+ sscalp=1.0d0/dsqrt(1.0d0-scalp*scalp)
+ do j=1,3
+ ref(j,2)=(dc_norm(j,i)-scalp*ref(j,1))*sscalp
+ enddo
+ ref(1,3)= ref(2,1)*ref(3,2)-ref(3,1)*ref(2,2)
+ ref(2,3)=-ref(1,1)*ref(3,2)+ref(3,1)*ref(1,2)
+ ref(3,3)= ref(1,1)*ref(2,2)-ref(2,1)*ref(1,2)
+c do j=1,3
+c write (iout,*) j,scalar(ref(1,j),ref(1,1)),
+c & scalar(ref(1,j),ref(1,2)),scalar(ref(1,j),ref(1,3))
+c enddo
+c Bring the coordinates to the global reference system
+ do j=1,3
+ dc_norm(j,nres+i)=0.0d0
+ do k=1,3
+ dc_norm(j,nres+i)=dc_norm(j,nres+i)+ref(j,k)*rp(k)
+ enddo
+ dc(j,nres+i)=dc_norm(j,nres+i)*dsci
+ c(j,nres+i)=c(j,i)+dc(j,nres+i)
+ enddo
+c write (iout,*) scalar(dc_norm(1,i+nres),dc_norm(1,i+nres)),
+c & dsqrt(scalar(dc(1,i+nres),dc(1,i+nres)))
+c Check the internal coordinates
+c c(:,2*nres+1)=ref(:,1)+c(:,i)
+c write (iout,*) "alpha",rad2deg*alphi,
+c & rad2deg*alpha(nres+i,i,2*nres+1)
+c write (iout,*) "omega",rad2deg*omegi,
+c & rad2deg*beta(nres+i,i,2*nres+1,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).
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)
+ xrot(j,i)=xx(j)
enddo
do j=1,3
rj=0.0D0
projects / unres.git / blobdiff