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
include 'COMMON.TIME1'
include 'COMMON.MAXGRAD'
include 'COMMON.SCCOR'
+ include 'COMMON.MD'
#ifdef TIMING
#ifdef MPI
time01=MPI_Wtime()
#endif
enddo
enddo
+ if (constr_homology.gt.0) then
+ do i=1,nct
+ do j=1,3
+ gradc(j,i,icg)=gradc(j,i,icg)+duscdiff(j,i)
+ gradx(j,i,icg)=gradx(j,i,icg)+duscdiffx(j,i)
+ enddo
+ enddo
+ endif
#ifdef DEBUG
write (iout,*) "gloc before adding corr"
do i=1,4*nres
& sinph1ph2(maxdouble,maxdouble)
logical lprn /.false./, lprn1 /.false./
etheta=0.0D0
- write (iout,*) "EBEND ithet_start",ithet_start,
- & " ithet_end",ithet_end
+c write (iout,*) "EBEND ithet_start",ithet_start,
+c & " ithet_end",ithet_end
do i=ithet_start,ithet_end
if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
&(itype(i).eq.ntyp1)) cycle
dij=dist(i,j)
c write (iout,*) "dij(",i,j,") =",dij
do k=1,constr_homology
+ if(.not.l_homo(k,ii)) cycle
distance(k)=odl(k,ii)-dij
c write (iout,*) "distance(",k,") =",distance(k)
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
- dutheta(i-2)=sum_sgtheta/sum_gtheta*waga_theta
+ gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)
+ & +sum_sgtheta/sum_gtheta*waga_theta
& *waga_homology(iset)
+c dutheta(i-2)=sum_sgtheta/sum_gtheta*waga_theta
+c & *waga_homology(iset)
c dutheta(i)=sum_sgtheta/sum_gtheta
c
c Uconst_back=Uconst_back+waga_theta*utheta(i) ! waga_theta added as weight
& waga_theta*Eval+waga_d*Erot)*waga_homology(iset)
c write (iout,*) "ehomology_constr=",ehomology_constr
endif
-c write (iout,*) "odleg",odleg," kat",kat," Uconst_back",Uconst_back
-c write (iout,*) "ehomology_constr",ehomology_constr
-c ehomology_constr=odleg+kat+Uconst_back
+#ifdef DEBUG
+ write (iout,*) "odleg",waga_dist,odleg," kat",waga_angle,kat,
+ & "Eval",waga_theta,eval,
+ & "Erot",waga_d,Erot
+ write (iout,*) "ehomology_constr",ehomology_constr
+#endif
return
c
c FP 01/15 end