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)
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)
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)
dtauangle(j,2,3,i)=-1/sing*dcostau(j,2,3,i)
c write(iout,*) i,j,"else", dtauangle(j,2,3,i)
enddo
- endif
+ endif
enddo
CCC third case SC...Ca...Ca...SC
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)
dtauangle(j,3,3,i)=-1/sing*dcostau(j,3,3,i)
c write(iout,*) "else",i
enddo
+
endif
enddo
-
#ifdef CRYST_SC
c Derivatives of side-chain angles alpha and omega
#if defined(MPI) && defined(PARINTDER)
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)))