c call int_from_cart1(.false.)
c endif
#endif
+#ifndef DFA
+ edfadis=0.0d0
+ edfator=0.0d0
+ edfanei=0.0d0
+ edfabet=0.0d0
+#endif
#ifdef TIMING
#ifdef MPI
time00=MPI_Wtime()
C Calculate electrostatic (H-bonding) energy of the main chain.
C
107 continue
+#ifdef DFA
C BARTEK for dfa test!
if (wdfa_dist.gt.0) then
call edfad(edfadis)
else
edfabet=0
endif
+#endif
c print*, 'edfab is finished!', edfabet
cmc
cmc Sep-06: egb takes care of dynamic ss bonds too
dij=dist(i,j)
c write (iout,*) "dij(",i,j,") =",dij
do k=1,constr_homology
+c write(iout,*) ii,k,i,j,l_homo(k,ii),dij,odl(k,ii)
+ if(.not.l_homo(k,ii)) cycle
distance(k)=odl(k,ii)-dij
c write (iout,*) "distance(",k,") =",distance(k)
c
c Nie wiem po co to liczycie jeszcze raz!
c odleg3=-waga_dist(iset)*((distance(i,j,k)**2)/
c & (2*(sigma_odl(i,j,k))**2))
+ if(.not.l_homo(k,ii)) cycle
if (waga_dist.ge.0.0d0) then
c
c For Gaussian-type Urestr
c & *waga_dist)+min_odl
c sgodl=-godl(k)*distance(k)*sigma_odl(k,ii)*waga_dist
c
+ if(.not.l_homo(k,ii)) cycle
if (waga_dist.ge.0.0d0) then
c For Gaussian-type Urestr
c
c sgtheta=-gtheta(k)*theta_diff(k)*sigma_theta(k,i)*waga_theta ! right functional form?
sum_sgtheta=sum_sgtheta+sgtheta ! cum variable
enddo
-c grad_theta3=sum_sgtheta/sum_gtheta 1/*theta(i)? s. line below
-c grad_theta3=sum_sgtheta/sum_gtheta
-c
c Final value of gradient using same var as in Econstr_back
gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)
& +sum_sgtheta/sum_gtheta*waga_theta