dcostheta(j,1,i)=-(dc_norm(j,i-1)+cost*dc_norm(j,i-2))/
& vbld(i-1)
dcostheta(j,1,i)=-(dc_norm(j,i-1)+cost*dc_norm(j,i-2))/
& vbld(i-1)
- if (itype(i-1).ne.21) dtheta(j,1,i)=-dcostheta(j,1,i)/sint
+c if (itype(i-1).ne.ntyp1)
+ dtheta(j,1,i)=-dcostheta(j,1,i)/sint
dcostheta(j,2,i)=-(dc_norm(j,i-2)+cost*dc_norm(j,i-1))/
& vbld(i)
dcostheta(j,2,i)=-(dc_norm(j,i-2)+cost*dc_norm(j,i-1))/
& vbld(i)
- if (itype(i-1).ne.21) dtheta(j,2,i)=-dcostheta(j,2,i)/sint
-C endif
+c if (itype(i-1).ne.ntyp1)
+ dtheta(j,2,i)=-dcostheta(j,2,i)/sint
c Obtaining the gamma derivatives from sine derivative
if (phi(i).gt.-pi4.and.phi(i).le.pi4.or.
& phi(i).gt.pi34.and.phi(i).le.pi.or.
c Obtaining the gamma derivatives from sine derivative
if (phi(i).gt.-pi4.and.phi(i).le.pi4.or.
& phi(i).gt.pi34.and.phi(i).le.pi.or.
call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1)
call vecpr(dc_norm(1,i-3),dc_norm(1,i-1),vp2)
call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3)
call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1)
call vecpr(dc_norm(1,i-3),dc_norm(1,i-1),vp2)
call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3)
- if (itype(i-1).ne.21 .and. itype(i-2).ne.21) then
- dsinphi(j,1,i)=-sing*ctgt1*dtheta(j,1,i-1)
+c if (itype(i-1).ne.ntyp1 .and. itype(i-2).ne.ntyp1) then
+ dsinphi(j,1,i)=-sing*ctgt1*dtheta(j,1,i-1)
& -(fac0*vp1(j)+sing*dc_norm(j,i-3))*vbld_inv(i-2)
dphi(j,1,i)=cosg_inv*dsinphi(j,1,i)
dsinphi(j,2,i)=
& -(fac0*vp1(j)+sing*dc_norm(j,i-3))*vbld_inv(i-2)
dphi(j,1,i)=cosg_inv*dsinphi(j,1,i)
dsinphi(j,2,i)=
& +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i)
c & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
dphi(j,3,i)=cosg_inv*dsinphi(j,3,i)
& +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i)
c & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
dphi(j,3,i)=cosg_inv*dsinphi(j,3,i)
dcosphi(j,1,i)=fac1*dcostheta(j,1,i-1)+fac3*
& dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1)-scalp*
& dc_norm(j,i-3))/vbld(i-2)
dcosphi(j,1,i)=fac1*dcostheta(j,1,i-1)+fac3*
& dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1)-scalp*
& dc_norm(j,i-3))/vbld(i-2)
& dcostheta(j,2,i)-fac0*(dc_norm(j,i-3)-scalp*
& dc_norm(j,i-1))/vbld(i)
dphi(j,3,i)=-1/sing*dcosphi(j,3,i)
& dcostheta(j,2,i)-fac0*(dc_norm(j,i-3)-scalp*
& dc_norm(j,i-1))/vbld(i)
dphi(j,3,i)=-1/sing*dcosphi(j,3,i)
scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1))
fac0=1.0d0/(sint1*sint)
fac1=cost*fac0
scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1))
fac0=1.0d0/(sint1*sint)
fac1=cost*fac0
dsintau(j,1,2,i)=
& -sing*(ctgt1*domicron(j,2,1,i-1)+ctgt*dtheta(j,1,i))
& -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
dsintau(j,1,2,i)=
& -sing*(ctgt1*domicron(j,2,1,i-1)+ctgt*dtheta(j,1,i))
& -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
-c write(iout,*) "dsintau", dsintau(j,1,2,i)
+c write(iout,*) "dsintau", dsintau(j,1,1,i),dsintau(j,1,2,i)
dtauangle(j,1,2,i)=cosg_inv*dsintau(j,1,2,i)
c Bug fixed 3/24/05 (AL)
dsintau(j,1,3,i)=-sing*ctgt*dtheta(j,2,i)
dtauangle(j,1,2,i)=cosg_inv*dsintau(j,1,2,i)
c Bug fixed 3/24/05 (AL)
dsintau(j,1,3,i)=-sing*ctgt*dtheta(j,2,i)
-c write(iout,*) "tu",i,k,(dtauangle(j,1,k,i),j=1,3)
+c write(iout,*) "tu",1,i,k,(dtauangle(j,1,k,i),j=1,3)
subroutine chainbuild_cart
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
subroutine chainbuild_cart
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
c(j,i+nres)=c(j,i)+dc(j,i+nres)
enddo
enddo
c(j,i+nres)=c(j,i)+dc(j,i+nres)
enddo
enddo
c write (iout,*) "CHAINBUILD_CART"
c call cartprint
call int_from_cart1(.false.)
c write (iout,*) "CHAINBUILD_CART"
c call cartprint
call int_from_cart1(.false.)