X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2Fenergy_p_new.F;h=a72df982ecddd882063d595727ebb8b466489325;hb=d28adcc189ba04a8f8ede9160c3e51e73d92a920;hp=d58576a0ae433890d1ca2cc7d08f4a0d95a022b1;hpb=75d7ccc378a944fc2f2aab71d4c1b6e491522f20;p=unres.git

diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F
index d58576a..a72df98 100644
--- a/source/wham/src/energy_p_new.F
+++ b/source/wham/src/energy_p_new.F
@@ -3224,8 +3224,12 @@ c     write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d
          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
@@ -3263,7 +3267,15 @@ c        write (iout,* )"min_odl",min_odl
          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)/ 
@@ -3408,7 +3420,11 @@ 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
@@ -3516,7 +3532,11 @@ 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)
@@ -3584,7 +3604,11 @@ 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)