cost=dcos(omicron(1,i)
cost1=dcos(theta(i-1))
cosg=dcos(tauangle(2,i))
- do j=1,3
- dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
- enddo
- scalp=scalar(dc_norm(1,i-3),dc_norm2(1,i-1+nres))
+c do j=1,3
+c dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
+c enddo
+ scalp=scalar(dc_norm(1,i-3),dc_norm(1,i-1+nres))
fac0=1.0d0/(sint1*sint)
fac1=cost*fac0
fac2=cost1*fac0
& tauangle(2,i).gt.pi34.and.tauangle(2,i).le.pi.or.
& tauangle(2,i).gt.-pi.and.tauangle(2,i).le.-pi34) then
call vecpr(dc_norm2(1,i-1+nres),dc_norm(1,i-2),vp1)
- call vecpr(dc_norm(1,i-3),dc_norm2(1,i-1+nres),vp2)
+ call vecpr(dc_norm(1,i-3),dc_norm(1,i-1+nres),vp2)
call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3)
do j=1,3
ctgt=cost/sint
dphi(j,2,i)=cosg_inv*dsintau(j,2,2,i)
c Bug fixed 3/24/05 (AL)
dsintau(j,2,3,i)=-sing*ctgt*domicron(j,1,2,i)
- & +(fac0*vp3(j)-sing*dc_norm2(j,i-1+nres))*vbld_inv(i)
+ & +(fac0*vp3(j)-sing*dc_norm(j,i-1+nres))*vbld_inv(i)
c & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
dtauangle(j,2,3,i)=cosg_inv*dsinphi(j,2,3,i)
enddo
else
do j=1,3
dcostau(j,2,1,i)=fac1*dcostheta(j,1,i-1)+fac3*
- & dcostheta(j,1,i-1)-fac0*(dc_norm2(j,i-1+nres)-scalp*
+ & dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp*
& dc_norm(j,i-3))/vbld(i-2)
dtauangle(j,2,1,i)=-1/sing*dcostau(j,2,1,i)
dcostau(j,2,2,i)=fac1*dcostheta(j,2,i-1)+fac2*
dtauanlge(j,2,2,i)=-1/sing*dcostau(j,2,2,i)
dcostau(j,2,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*
& dcostheta(j,1,2,i)-fac0*(dc_norm(j,i-3)-scalp*
- & dc_norm2(j,i-1+nres))/vbld(i-1+nres)
+ & dc_norm(j,i-1+nres))/vbld(i-1+nres)
dtauanlge(j,2,3,i)=-1/sing*dcosphi(j,3,i)
enddo
endif
cosg=dcos(tauangle(3,i))
do j=1,3
dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
- dc_norm2(j,i-1+nres)=-dc_norm(j,i-2+nres)
+c dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
enddo
- scalp=scalar(dc_norm2(1,i-2+nres),dc_norm2(1,i-1+nres))
+ scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres))
fac0=1.0d0/(sint1*sint)
fac1=cost*fac0
fac2=cost1*fac0
if (tauangle(3,i).gt.-pi4.and.tauangle(3,i).le.pi4.or.
& tauangle(3,i).gt.pi34.and.tauangle(3,i).le.pi.or.
& tauangle(3,i).gt.-pi.and.tauangle(3,i).le.-pi34) then
- call vecpr(dc_norm2(1,i-1+nres),dc_norm(1,i-2),vp1)
- call vecpr(dc_norm2(1,i-2+nres),dc_norm2(1,i-1+nres),vp2)
+ call vecpr(dc_norm(1,i-1+nres),dc_norm(1,i-2),vp1)
+ call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres),vp2)
call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-2),vp3)
do j=1,3
ctgt=cost/sint
dtauangle(j,3,2,i)=cosg_inv*dsintau(j,3,2,i)
c Bug fixed 3/24/05 (AL)
dsintau(j,3,3,i)=-sing*ctgt*domicron(j,1,2,i)
- & +(fac0*vp3(j)-sing*dc_norm2(j,i-1+nres))
+ & +(fac0*vp3(j)-sing*dc_norm(j,i-1+nres))
& *vbld_inv(i-1+nres)
c & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
dphi(j,3,3,i)=cosg_inv*dsintau(j,3,3,i)
else
do j=1,3
dcostau(j,3,1,i)=fac1*dcosomicron(j,2,1,i-1)+fac3*
- & dcostheta(j,1,i-1)-fac0*(dc_norm2(j,i-1+nres)-scalp*
+ & dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp*
& dc_norm2(j,i-2+nres))/vbld(i-2+nres)
dtauangle(j,3,1,i)=-1/sing*dcostau(j,3,1,i)
dcostau(j,3,2,i)=fac1*dcosomicron(j,2,2,i-1)+fac2*
dtauangle(j,3,2,i)=-1/sing*dcostau(j,3,2,i)
dcostau(j,3,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*
& dcostau(j,3,2,i)-fac0*(dc_norm2(j,i-2+nres)-scalp*
- & dc_norm2(j,i-1+nres))/vbld(i-1+nres)
+ & dc_norm(j,i-1+nres))/vbld(i-1+nres)
dtauangle(j,3,3,i)=-1/sing*dcostau(j,3,3,i)
enddo
endif