do i=3,nres
#endif
cost=dcos(theta(i))
- sint=sqrt(1-cost*cost)
+ sint=dsqrt(1-cost*cost)
do j=1,3
dcostheta(j,1,i)=-(dc_norm(j,i-1)+cost*dc_norm(j,i-2))/
& vbld(i-1)
#endif
if ((itype(i-1).ne.10).and.(itype(i-1).ne.21)) then
cost1=dcos(omicron(1,i))
- sint1=sqrt(1-cost1*cost1)
+ sint1=dsqrt(1-cost1*cost1)
cost2=dcos(omicron(2,i))
- sint2=sqrt(1-cost2*cost2)
+ sint2=dsqrt(1-cost2*cost2)
do j=1,3
CC Calculate derivative over first omicron (Cai-2,Cai-1,SCi-1)
dcosomicron(j,1,1,i)=-(dc_norm(j,i-1+nres)+
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.
- & phi(i).gt.-pi.and.phi(i).le.-pi34) then
+ & phi(i).ge.-pi.and.phi(i).le.-pi34) then
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)
endif
enddo
- do i=1,nres-1
+ do i=1,nres
do j=1,3
dc_norm2(j,i+nres)=-dc_norm(j,i+nres)
enddo
c Obtaining the gamma derivatives from sine derivative
if (tauangle(1,i).gt.-pi4.and.tauangle(1,i).le.pi4.or.
& tauangle(1,i).gt.pi34.and.tauangle(1,i).le.pi.or.
- & tauangle(1,i).gt.-pi.and.tauangle(1,i).le.-pi34) then
+ & tauangle(1,i).ge.-pi.and.tauangle(1,i).le.-pi34) then
call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1)
call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-1),vp2)
call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-2),vp3)
dcostau(j,1,1,i)=fac1*dcosomicron(j,2,2,i-1)+fac3*
& dcosomicron(j,2,2,i-1)-fac0*(dc_norm(j,i-1)-scalp*
& (dc_norm2(j,i-2+nres)))/vbld(i-2+nres)
- dtauangle(j,1,1,i)=-1/sing*dcostau(j,1,1,i)
+ dtauangle(j,1,1,i)=-1.0d0/sing*dcostau(j,1,1,i)
dcostau(j,1,2,i)=fac1*dcosomicron(j,2,1,i-1)+fac2*
& dcostheta(j,1,i)+fac3*dcosomicron(j,2,1,i-1)+fac4*
& dcostheta(j,1,i)
- dtauangle(j,1,2,i)=-1/sing*dcostau(j,1,2,i)
+ dtauangle(j,1,2,i)=-1.0d0/sing*dcostau(j,1,2,i)
dcostau(j,1,3,i)=fac2*dcostheta(j,2,i)+fac4*
& dcostheta(j,2,i)-fac0*(-dc_norm(j,i-2+nres)-scalp*
& dc_norm(j,i-1))/vbld(i)
- dtauangle(j,1,3,i)=-1/sing*dcostau(j,1,3,i)
+ dtauangle(j,1,3,i)=-1.0d0/sing*dcostau(j,1,3,i)
c write (iout,*) "else",i
enddo
endif
c Obtaining the gamma derivatives from sine derivative
if (tauangle(2,i).gt.-pi4.and.tauangle(2,i).le.pi4.or.
& tauangle(2,i).gt.pi34.and.tauangle(2,i).le.pi.or.
- & tauangle(2,i).gt.-pi.and.tauangle(2,i).le.-pi34) then
+ & tauangle(2,i).ge.-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_norm(1,i-1+nres),vp2)
call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3)
dcostau(j,2,1,i)=fac1*dcostheta(j,1,i-1)+fac3*
& 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)
+ dtauangle(j,2,1,i)=-1.0d0/sing*dcostau(j,2,1,i)
dcostau(j,2,2,i)=fac1*dcostheta(j,2,i-1)+fac2*
& dcosomicron(j,1,1,i)+fac3*dcostheta(j,2,i-1)+fac4*
& dcosomicron(j,1,1,i)
- dtauangle(j,2,2,i)=-1/sing*dcostau(j,2,2,i)
+ dtauangle(j,2,2,i)=-1.0d0/sing*dcostau(j,2,2,i)
dcostau(j,2,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*
& dcosomicron(j,1,2,i)-fac0*(dc_norm(j,i-3)-scalp*
& dc_norm(j,i-1+nres))/vbld(i-1+nres)
- dtauangle(j,2,3,i)=-1/sing*dcostau(j,2,3,i)
+ dtauangle(j,2,3,i)=-1.0d0/sing*dcostau(j,2,3,i)
c write(iout,*) i,j,"else", dtauangle(j,2,3,i)
enddo
endif
c Obtaining the gamma derivatives from sine derivative
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
+ & tauangle(3,i).ge.-pi.and.tauangle(3,i).le.-pi34) then
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)
dcostau(j,3,1,i)=fac1*dcosomicron(j,2,2,i-1)+fac3*
& dcosomicron(j,2,2,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)
+ dtauangle(j,3,1,i)=-1.0d0/sing*dcostau(j,3,1,i)
dcostau(j,3,2,i)=fac1*dcosomicron(j,2,1,i-1)+fac2*
& dcosomicron(j,1,1,i)+fac3*dcosomicron(j,2,1,i-1)+fac4*
& dcosomicron(j,1,1,i)
- dtauangle(j,3,2,i)=-1/sing*dcostau(j,3,2,i)
+ dtauangle(j,3,2,i)=-1.0d0/sing*dcostau(j,3,2,i)
dcostau(j,3,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*
& dcosomicron(j,1,2,i)-fac0*(dc_norm2(j,i-2+nres)-scalp*
& dc_norm(j,i-1+nres))/vbld(i-1+nres)
- dtauangle(j,3,3,i)=-1/sing*dcostau(j,3,3,i)
+ dtauangle(j,3,3,i)=-1.0d0/sing*dcostau(j,3,3,i)
c write(iout,*) "else",i
enddo
endif
c obtaining the derivatives of omega from sines
if(omeg(i).gt.-pi4.and.omeg(i).le.pi4.or.
& omeg(i).gt.pi34.and.omeg(i).le.pi.or.
- & omeg(i).gt.-pi.and.omeg(i).le.-pi34) then
+ & omeg(i).ge.-pi.and.omeg(i).le.-pi34) then
fac15=dcos(theta(i+1))/(dsin(theta(i+1))*
& dsin(theta(i+1)))
fac16=dcos(alph(i))/(dsin(alph(i))*dsin(alph(i)))