j = jres_homo(ii)
dij=dist(i,j)
c write (iout,*) "dij(",i,j,") =",dij
+ nexl=0
do k=1,constr_homology
- if(.not.l_homo(k,ii)) cycle
+ if(.not.l_homo(k,ii)) then
+ nexl=nexl+1
+ cycle
+ endif
distance(k)=odl(k,ii)-dij
c write (iout,*) "distance(",k,") =",distance(k)
c
write (iout,*) "distancek",(distancek(k),k=1,constr_homology)
write (iout,* )"min_odl",min_odl
#endif
+#ifdef OLDRESTR
odleg2=0.0d0
+#else
+ if (waga_dist.ge.0.0d0) then
+ odleg2=nexl
+ else
+ odleg2=0.0d0
+ endif
+#endif
do k=1,constr_homology
c Nie wiem po co to liczycie jeszcze raz!
c odleg3=-waga_dist(iset)*((distance(i,j,k)**2)/
enddo
#endif
do i=idihconstr_start_homo,idihconstr_end_homo
+#ifdef OLDRESTR
kat2=0.0d0
+#else
+ kat2=nexl
+#endif
c betai=beta(i,i+1,i+2,i+3)
betai = phi(i)
c write (iout,*) "betai =",betai
c Deviation of theta angles wrt constr_homology ref structures
c
utheta_i=0.0d0 ! argument of Gaussian for single k
+#ifdef OLDRESTR
gutheta_i=0.0d0 ! Sum of Gaussians over constr_homology ref structures
+#else
+ gutheta_i=nexl
+#endif
c do j=ifrag_back(1,i,iset)+2,ifrag_back(2,i,iset) ! original loop
c over residues in a fragment
c write (iout,*) "theta(",i,")=",theta(i)
#endif
do i=loc_start,loc_end
usc_diff_i=0.0d0 ! argument of Gaussian for single k
+#ifdef OLDRESTR
guscdiff(i)=0.0d0 ! Sum of Gaussians over constr_homology ref structures
+#else
+ guscdiff(i)=nexl
+#endif
c do j=ifrag_back(1,i,iset)+1,ifrag_back(2,i,iset)-1 ! Econstr_back legacy
c write(iout,*) "xxtab, yytab, zztab"
c write(iout,'(i5,3f8.2)') i,xxtab(i),yytab(i),zztab(i)
j = jres_homo(ii)
dij=dist(i,j)
c write (iout,*) "dij(",i,j,") =",dij
+ nexl=0
do k=1,constr_homology
- if(.not.l_homo(k,ii)) cycle
+ if(.not.l_homo(k,ii)) then
+ nexl=nexl+1
+ cycle
+ endif
distance(k)=odl(k,ii)-dij
c write (iout,*) "distance(",k,") =",distance(k)
c
write (iout,*) "distancek",(distancek(k),k=1,constr_homology)
write (iout,* )"min_odl",min_odl
#endif
+#ifdef OLDRESTR
odleg2=0.0d0
+#else
+ if (waga_dist.ge.0.0d0) then
+ odleg2=nexl
+ else
+ odleg2=0.0d0
+ endif
+#endif
do k=1,constr_homology
c Nie wiem po co to liczycie jeszcze raz!
c odleg3=-waga_dist(iset)*((distance(i,j,k)**2)/
enddo
#endif
do i=idihconstr_start_homo,idihconstr_end_homo
+#ifdef OLDRESTR
kat2=0.0d0
+#else
+ kat2=nexl
+#endif
c betai=beta(i,i+1,i+2,i+3)
betai = phi(i)
c write (iout,*) "betai =",betai
c Deviation of theta angles wrt constr_homology ref structures
c
utheta_i=0.0d0 ! argument of Gaussian for single k
+#ifdef OLDRESTR
gutheta_i=0.0d0 ! Sum of Gaussians over constr_homology ref structures
+#else
+ gutheta_i=nexl
+#endif
c do j=ifrag_back(1,i,iset)+2,ifrag_back(2,i,iset) ! original loop
c over residues in a fragment
c write (iout,*) "theta(",i,")=",theta(i)
#endif
do i=loc_start,loc_end
usc_diff_i=0.0d0 ! argument of Gaussian for single k
+#ifdef OLDRESTR
guscdiff(i)=0.0d0 ! Sum of Gaussians over constr_homology ref structures
+#else
+ guscdiff(i)=nexl
+#endif
c do j=ifrag_back(1,i,iset)+1,ifrag_back(2,i,iset)-1 ! Econstr_back legacy
c write(iout,*) "xxtab, yytab, zztab"
c write(iout,'(i5,3f8.2)') i,xxtab(i),yytab(i),zztab(i)