HOMOL klapaucjusz correction

diff --git a/source/cluster/wham/src/energy_p_new.F b/source/cluster/wham/src/energy_p_new.F
index b3b3628..8006a41 100644 (file)
--- a/source/cluster/wham/src/energy_p_new.F
+++ b/source/cluster/wham/src/energy_p_new.F
@@ -3345,11 +3345,7 @@ c      write (iout,*) idihconstr_start_homo,idihconstr_end_homo
       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
@@ -3464,11 +3460,7 @@ c
 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)
@@ -3536,11 +3528,7 @@ c     write (iout,*) "waga_d",waga_d
 #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)

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index 7e042b9..cbf930c 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -6102,6 +6102,7 @@ c
      &                     (distance(k)**2+sigma_odlir(k,ii)**2))
            endif
          enddo
+c         write (iout,*) "distance: ii",ii," nexl",nexl
          
 
 c         min_odl=minval(distancek)
@@ -6273,14 +6274,10 @@ c      write (iout,*) idihconstr_start_homo,idihconstr_end_homo
       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
+        kat2=0.0d0
         do k=1,constr_homology
           dih_diff(k)=pinorm(dih(k,i)-betai)
 c         write (iout,*) "dih_diff(",k,") =",dih_diff(k)
@@ -6296,8 +6293,8 @@ c     &                                   6.28318+dih_diff(i,k)
 c         kat3=-0.5d0*waga_angle*dih_diff(k)**2*sigma_dih(k,i)
           gdih(k)=dexp(kat3)
           kat2=kat2+gdih(k)
-c          write(iout,*) "kat2=", kat2, "exp(kat3)=", exp(kat3)
-c          write(*,*)""
+c          write(iout,*) "i",i," k",k," sigma",sigma_dih(k,i),
+c     &     " kat2=", kat2, "gdih=",gdih(k)
         enddo
 c       write (iout,*) "gdih",(gdih(k),k=1,constr_homology) ! exps
 c       write (iout,*) "i",i," betai",betai," kat2",kat2 ! sum of exps
@@ -6389,11 +6386,7 @@ c
 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)
@@ -6407,6 +6400,8 @@ c
 c         utheta_i=-0.5d0*waga_theta*theta_diff(k)**2*sigma_theta(k,i) ! waga_theta?
           gtheta(k)=dexp(utheta_i) ! + min_utheta_i?
           gutheta_i=gutheta_i+gtheta(k)  ! Sum of Gaussians (pk)
+c          write (iout,*) "i",i," k",k," sigma_theta",sigma_theta(k,i),
+c     &     " gtheta",gtheta(k)
 c         Gradient for single Gaussian restraint in subr Econstr_back
 c         dutheta(j-2)=dutheta(j-2)+wfrag_back(1,i,iset)*dtheta_i/(ii-1)
 c
@@ -6461,11 +6456,7 @@ c     write (iout,*) "waga_d",waga_d
 #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)
@@ -6482,6 +6473,8 @@ c
 c         usc_diff(i)=-0.5d0*waga_d*(dxx**2+dyy**2+dzz**2)*sigma_d(k,i) ! waga_d?
 c         uscdiffk(k)=usc_diff(i)
           guscdiff2(k)=dexp(usc_diff_i) ! without min_scdiff
+c          write(iout,*) "i",i," k",k," sigma_d",sigma_d(k,i),
+c     &       " guscdiff2",guscdiff2(k)
           guscdiff(i)=guscdiff(i)+guscdiff2(k)  !Sum of Gaussians (pk)
 c          write (iout,'(i5,6f10.5)') j,xxtab(j),yytab(j),zztab(j),
 c     &      xxref(j),yyref(j),zzref(j)

diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F
index 1ac587d..ddf7c52 100644 (file)
--- a/source/wham/src/energy_p_new.F
+++ b/source/wham/src/energy_p_new.F
@@ -3420,11 +3420,7 @@ c      write (iout,*) idihconstr_start_homo,idihconstr_end_homo
       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
@@ -3539,11 +3535,7 @@ c
 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)
@@ -3611,11 +3603,7 @@ c     write (iout,*) "waga_d",waga_d
 #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)