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 & -(6.28318-dih_diff(i,k))
c if (dih_diff(i,k).lt.-3.14159) dih_diff(i,k)=
c & 6.28318+dih_diff(i,k)
-
+#ifdef OLD_DIHED
kat3=-0.5d0*dih_diff(k)**2*sigma_dih(k,i) ! waga_angle rmvd from Gaussian argument
+#else
+ kat3=(dcos(dih_diff(k))-1)*sigma_dih(k,i)
+#endif
c kat3=-0.5d0*waga_angle*dih_diff(k)**2*sigma_dih(k,i)
gdih(k)=dexp(kat3)
kat2=kat2+gdih(k)
sum_gdih=kat2
sum_sgdih=0.0d0
do k=1,constr_homology
+#ifdef OLD_DIHED
sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i) ! waga_angle rmvd
+#else
+ sgdih=-gdih(k)*dsin(dih_diff(k))*sigma_dih(k,i)
+#endif
c sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i)*waga_angle
sum_sgdih=sum_sgdih+sgdih
enddo
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)