call chainbuild_cart
return
end
-#ifdef DEBUG
- if (perbox) then
- cost=dcos(theta(3))
- sint=dsin(theta(3))
- print *,'before refsys'
- call refsys(2,3,4,e1,e2,e3,fail)
- print *,'after refsys'
- if (fail) then
- e2(1)=0.0d0
- e2(2)=1.0d0
- e2(3)=0.0d0
- endif
- dc(1,0)=c(1,1)
- dc(2,0)=c(2,1)
- dc(3,0)=c(3,1)
- print *,'dc',dc(1,0),dc(2,0),dc(3,0)
- dc(1,1)=c(1,2)-c(1,1)
- dc(2,1)=c(2,2)-c(2,1)
- dc(3,1)=c(3,2)-c(3,1)
- dc(1,2)=c(1,3)-c(1,2)
- dc(2,2)=c(2,3)-c(2,2)
- dc(3,2)=c(3,3)-c(3,2)
- t(1,1,1)=e1(1)
- t(1,2,1)=e1(2)
- t(1,3,1)=e1(3)
- t(2,1,1)=e2(1)
- t(2,2,1)=e2(2)
- t(2,3,1)=e2(3)
- t(3,1,1)=e3(1)
- t(3,2,1)=e3(2)
- t(3,3,1)=e3(3)
- veclen=0.0d0
- do i=1,3
- veclen=veclen+(c(i,2)-c(i,1))**2
- enddo
- veclen=sqrt(veclen)
- 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
- call locate_side_chain(2)
- do i=4,nres
-#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)
- enddo
- call locate_side_chain(i-1)
- enddo
- else
-C
-C Define the origin and orientation of the coordinate system and locate the
+C#ifdef DEBUG
+C if (perbox) then
C first three CA's and SC(2).
C
+ subroutine chainbuild_extconf
+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'
+ double precision e1(3),e2(3),e3(3)
+ logical lprn,perbox,fail
+
call orig_frame
*
* Build the alpha-carbon chain.
enddo
1212 format (a3,'(',i3,')',2(f10.5,2f10.2))
- endif
+C endif
endif
return
end
-#endif
+C#endif
c-------------------------------------------------------------------------
subroutine orig_frame
C
projects / unres.git / blobdiff