new HOMOL energy wham & cluster

use for old ifdef OLDRESTR

diff --git a/source/cluster/wham/src/energy_p_new.F b/source/cluster/wham/src/energy_p_new.F
index f0d81cd..773cedd 100644 (file)
--- a/source/cluster/wham/src/energy_p_new.F
+++ b/source/cluster/wham/src/energy_p_new.F
@@ -3149,8 +3149,12 @@ 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
@@ -3188,7 +3192,15 @@ 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)/ 
@@ -3333,7 +3345,11 @@ 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
@@ -3441,7 +3457,11 @@ 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)
@@ -3509,7 +3529,11 @@ 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)

diff --git a/source/cluster/wham/src/readrtns.F b/source/cluster/wham/src/readrtns.F
index 4115cca..47ff41d 100644 (file)
--- a/source/cluster/wham/src/readrtns.F
+++ b/source/cluster/wham/src/readrtns.F
@@ -1442,7 +1442,7 @@ c Read pdb files
           enddo
         enddo
         do i=1,nres
-          rescore(k,i)=1.0d0
+          rescore(k,i)=0.2d0
           rescore2(k,i)=1.0d0
         enddo
       enddo

diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F
index d58576a..a72df98 100644 (file)
--- 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)

diff --git a/source/wham/src/molread_zs.F b/source/wham/src/molread_zs.F
index 87f0c7b..899ef31 100644 (file)
--- a/source/wham/src/molread_zs.F
+++ b/source/wham/src/molread_zs.F
@@ -1017,7 +1017,7 @@ c Read pdb files
           enddo
         enddo
         do i=1,nres
-          rescore(k,i)=1.0d0
+          rescore(k,i)=0.2d0
           rescore2(k,i)=1.0d0
         enddo
       enddo