include 'COMMON.IOUNITS'
include 'COMMON.NAMES'
include 'COMMON.INTERACT'
- logical lprn
+ double precision e1(3),e2(3),e3(3)
+ logical lprn,perbox,fail
C Set lprn=.true. for debugging
lprn = .false.
+ perbox=.false.
+ fail=.false.
+ 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 first three CA's and SC(2).
1212 format (a3,'(',i3,')',2(f10.5,2f10.2))
endif
-
+ endif
return
end
c-------------------------------------------------------------------------
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)
+ 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
projects / unres.git / blobdiff