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Backup before merge with adasko
[unres.git] / source / unres / src_MD / energy_p_new_barrier.F
diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index daf4d6f..828e16a 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -131,6 +131,19 @@ C
 C Calculate electrostatic (H-bonding) energy of the main chain.
 C
   107 continue
 C Calculate electrostatic (H-bonding) energy of the main chain.
 C
   107 continue
+      
+C     BARTEK for dfa test!
+      if (wdfa_dist.gt.0) call edfad(edfadis)
+c      print*, 'edfad is finished!', edfadis
+      if (wdfa_tor.gt.0) call edfat(edfator)
+c      print*, 'edfat is finished!', edfator
+      if (wdfa_nei.gt.0) call edfan(edfanei)
+c      print*, 'edfan is finished!', edfanei
+      if (wdfa_beta.gt.0) call edfab(edfabet)
+c      print*, 'edfab is finished!', edfabet
+C      stop
+C     BARTEK
+
 c      print *,"Processor",myrank," computed USCSC"
 #ifdef TIMING
 #ifdef MPI
 c      print *,"Processor",myrank," computed USCSC"
 #ifdef TIMING
 #ifdef MPI
@@ -324,6 +337,10 @@ C
       energia(21)=esccor
       energia(22)=evdw_p
       energia(23)=evdw_m
       energia(21)=esccor
       energia(22)=evdw_p
       energia(23)=evdw_m
+      energia(24)=edfadis
+      energia(25)=edfator
+      energia(26)=edfanei
+      energia(27)=edfabet
 c      print *," Processor",myrank," calls SUM_ENERGY"
       call sum_energy(energia,.true.)
 c      print *," Processor",myrank," left SUM_ENERGY"
 c      print *," Processor",myrank," calls SUM_ENERGY"
       call sum_energy(energia,.true.)
 c      print *," Processor",myrank," left SUM_ENERGY"
@@ -420,6 +437,10 @@ cMS$ATTRIBUTES C ::  proc_proc
       estr=energia(17)
       Uconst=energia(20)
       esccor=energia(21)
       estr=energia(17)
       Uconst=energia(20)
       esccor=energia(21)
+      edfadis=energia(24)
+      edfator=energia(25)
+      edfanei=energia(26)
+      edfabet=energia(27)
 #ifdef SPLITELE
       etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1
      & +wang*ebe+wtor*etors+wscloc*escloc
 #ifdef SPLITELE
       etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1
      & +wang*ebe+wtor*etors+wscloc*escloc
@@ -427,6 +448,8 @@ cMS$ATTRIBUTES C ::  proc_proc
      & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
      & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
      & +wbond*estr+Uconst+wsccor*esccor
      & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
      & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
      & +wbond*estr+Uconst+wsccor*esccor
+     & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
+     & +wdfa_beta*edfabet    
 #else
       etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1)
      & +wang*ebe+wtor*etors+wscloc*escloc
 #else
       etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1)
      & +wang*ebe+wtor*etors+wscloc*escloc
@@ -434,6 +457,9 @@ cMS$ATTRIBUTES C ::  proc_proc
      & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
      & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
      & +wbond*estr+Uconst+wsccor*esccor
      & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
      & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
      & +wbond*estr+Uconst+wsccor*esccor
+     & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
+     & +wdfa_beta*edfabet    
+
 #endif
       energia(0)=etot
 c detecting NaNQ
 #endif
       energia(0)=etot
 c detecting NaNQ
@@ -471,7 +497,7 @@ cMS$ATTRIBUTES C ::  proc_proc
       include 'mpif.h'
 #endif
       double precision gradbufc(3,maxres),gradbufx(3,maxres),
       include 'mpif.h'
 #endif
       double precision gradbufc(3,maxres),gradbufx(3,maxres),
-     &  glocbuf(4*maxres),gradbufc_sum(3,maxres)
+     &  glocbuf(4*maxres),gradbufc_sum(3,maxres),gloc_scbuf(3,maxres)
       include 'COMMON.SETUP'
       include 'COMMON.IOUNITS'
       include 'COMMON.FFIELD'
       include 'COMMON.SETUP'
       include 'COMMON.IOUNITS'
       include 'COMMON.FFIELD'
@@ -483,6 +509,7 @@ cMS$ATTRIBUTES C ::  proc_proc
       include 'COMMON.CONTROL'
       include 'COMMON.TIME1'
       include 'COMMON.MAXGRAD'
       include 'COMMON.CONTROL'
       include 'COMMON.TIME1'
       include 'COMMON.MAXGRAD'
+      include 'COMMON.SCCOR'
 #ifdef TIMING
 #ifdef MPI
       time01=MPI_Wtime()
 #ifdef TIMING
 #ifdef MPI
       time01=MPI_Wtime()
@@ -539,7 +566,12 @@ c      enddo
      &                wcorr5*gradcorr5_long(j,i)+
      &                wcorr6*gradcorr6_long(j,i)+
      &                wturn6*gcorr6_turn_long(j,i)+
      &                wcorr5*gradcorr5_long(j,i)+
      &                wcorr6*gradcorr6_long(j,i)+
      &                wturn6*gcorr6_turn_long(j,i)+
-     &                wstrain*ghpbc(j,i)
+     &                wstrain*ghpbc(j,i)+
+     &                wdfa_dist*gdfad(j,i)+
+     &                wdfa_tor*gdfat(j,i)+
+     &                wdfa_nei*gdfan(j,i)+
+     &                wdfa_beta*gdfab(j,i)
+
         enddo
       enddo 
 #else
         enddo
       enddo 
 #else
@@ -553,7 +585,12 @@ c      enddo
      &                wcorr5*gradcorr5_long(j,i)+
      &                wcorr6*gradcorr6_long(j,i)+
      &                wturn6*gcorr6_turn_long(j,i)+
      &                wcorr5*gradcorr5_long(j,i)+
      &                wcorr6*gradcorr6_long(j,i)+
      &                wturn6*gcorr6_turn_long(j,i)+
-     &                wstrain*ghpbc(j,i)
+     &                wstrain*ghpbc(j,i)+
+     &                wdfa_dist*gdfad(j,i)+
+     &                wdfa_tor*gdfat(j,i)+
+     &                wdfa_nei*gdfan(j,i)+
+     &                wdfa_beta*gdfab(j,i)
+
         enddo
       enddo 
 #endif
         enddo
       enddo 
 #endif
@@ -569,7 +606,13 @@ c      enddo
      &                wcorr5*gradcorr5_long(j,i)+
      &                wcorr6*gradcorr6_long(j,i)+
      &                wturn6*gcorr6_turn_long(j,i)+
      &                wcorr5*gradcorr5_long(j,i)+
      &                wcorr6*gradcorr6_long(j,i)+
      &                wturn6*gcorr6_turn_long(j,i)+
-     &                wstrain*ghpbc(j,i)
+     &                wstrain*ghpbc(j,i)+
+     &                wdfa_dist*gdfad(j,i)+
+     &                wdfa_tor*gdfat(j,i)+
+     &                wdfa_nei*gdfan(j,i)+
+     &                wdfa_beta*gdfab(j,i)
+
+
         enddo
       enddo 
 #endif
         enddo
       enddo 
 #endif
@@ -774,6 +817,21 @@ c      enddo
         do i=1,4*nres
           glocbuf(i)=gloc(i,icg)
         enddo
         do i=1,4*nres
           glocbuf(i)=gloc(i,icg)
         enddo
+#define DEBUG
+#ifdef DEBUG
+      write (iout,*) "gloc_sc before reduce"
+      do i=1,nres
+       do j=1,3
+        write (iout,*) i,j,gloc_sc(j,i,icg)
+       enddo
+      enddo
+#endif
+#undef DEBUG
+        do i=1,nres
+         do j=1,3
+          gloc_scbuf(j,i)=gloc_sc(j,i,icg)
+         enddo
+        enddo
         time00=MPI_Wtime()
         call MPI_Barrier(FG_COMM,IERR)
         time_barrier_g=time_barrier_g+MPI_Wtime()-time00
         time00=MPI_Wtime()
         call MPI_Barrier(FG_COMM,IERR)
         time_barrier_g=time_barrier_g+MPI_Wtime()-time00
@@ -784,7 +842,19 @@ c      enddo
      &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
         call MPI_Reduce(glocbuf(1),gloc(1,icg),4*nres,
      &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
      &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
         call MPI_Reduce(glocbuf(1),gloc(1,icg),4*nres,
      &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
+        call MPI_Reduce(gloc_scbuf(1,1),gloc_sc(1,1,icg),3*nres,
+     &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
         time_reduce=time_reduce+MPI_Wtime()-time00
         time_reduce=time_reduce+MPI_Wtime()-time00
+#define DEBUG
+#ifdef DEBUG
+      write (iout,*) "gloc_sc after reduce"
+      do i=1,nres
+       do j=1,3
+        write (iout,*) i,j,gloc_sc(j,i,icg)
+       enddo
+      enddo
+#endif
+#undef DEBUG
 #ifdef DEBUG
       write (iout,*) "gloc after reduce"
       do i=1,4*nres
 #ifdef DEBUG
       write (iout,*) "gloc after reduce"
       do i=1,4*nres
@@ -1019,6 +1089,12 @@ C------------------------------------------------------------------------
       estr=energia(17)
       Uconst=energia(20)
       esccor=energia(21)
       estr=energia(17)
       Uconst=energia(20)
       esccor=energia(21)
+C     Bartek
+      edfadis = energia(24)
+      edfator = energia(25)
+      edfanei = energia(26)
+      edfabet = energia(27)
+
 #ifdef SPLITELE
       write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,evdw1,wvdwpp,
      &  estr,wbond,ebe,wang,
 #ifdef SPLITELE
       write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,evdw1,wvdwpp,
      &  estr,wbond,ebe,wang,
@@ -1027,7 +1103,7 @@ C------------------------------------------------------------------------
      &  ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
      &  eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,
      &  edihcnstr,ebr*nss,
      &  ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
      &  eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,
      &  edihcnstr,ebr*nss,
-     &  Uconst,etot
+     &  Uconst,edfadis,edfator,edfanei,edfabet,etot
    10 format (/'Virtual-chain energies:'//
      & 'EVDW=  ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
      & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
    10 format (/'Virtual-chain energies:'//
      & 'EVDW=  ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
      & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
@@ -1038,7 +1114,7 @@ C------------------------------------------------------------------------
      & 'ESC=   ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
      & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
      & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
      & 'ESC=   ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
      & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
      & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
-     & 'EHBP=  ',1pE16.6,' WEIGHT=',1pD16.6,
+     & 'EHPB=  ',1pE16.6,' WEIGHT=',1pD16.6,
      & ' (SS bridges & dist. cnstr.)'/
      & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
      & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
      & ' (SS bridges & dist. cnstr.)'/
      & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
      & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
@@ -1051,6 +1127,10 @@ C------------------------------------------------------------------------
      & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
      & 'ESS=   ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
      & 'UCONST= ',1pE16.6,' (Constraint energy)'/ 
      & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
      & 'ESS=   ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
      & 'UCONST= ',1pE16.6,' (Constraint energy)'/ 
+     & 'EDFAD= ',1pE16.6,' (DFA distance energy)'/ 
+     & 'EDFAT= ',1pE16.6,' (DFA torsion energy)'/ 
+     & 'EDFAN= ',1pE16.6,' (DFA NCa energy)'/ 
+     & 'EDFAB= ',1pE16.6,' (DFA Beta energy)'/ 
      & 'ETOT=  ',1pE16.6,' (total)')
 #else
       write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,
      & 'ETOT=  ',1pE16.6,' (total)')
 #else
       write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,
@@ -1059,7 +1139,8 @@ C------------------------------------------------------------------------
      &  ecorr,wcorr,
      &  ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
      &  eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccro,edihcnstr,
      &  ecorr,wcorr,
      &  ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
      &  eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccro,edihcnstr,
-     &  ebr*nss,Uconst,etot
+     &  ebr*nss,
+     &  Uconst,edfadis,edfator,edfanei,edfabet,etot
    10 format (/'Virtual-chain energies:'//
      & 'EVDW=  ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
      & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
    10 format (/'Virtual-chain energies:'//
      & 'EVDW=  ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
      & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
@@ -1082,6 +1163,10 @@ C------------------------------------------------------------------------
      & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
      & 'ESS=   ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
      & 'UCONST=',1pE16.6,' (Constraint energy)'/ 
      & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
      & 'ESS=   ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
      & 'UCONST=',1pE16.6,' (Constraint energy)'/ 
+     & 'EDFAD= ',1pE16.6,' (DFA distance energy)'/ 
+     & 'EDFAT= ',1pE16.6,' (DFA torsion energy)'/ 
+     & 'EDFAN= ',1pE16.6,' (DFA NCa energy)'/ 
+     & 'EDFAB= ',1pE16.6,' (DFA Beta energy)'/ 
      & 'ETOT=  ',1pE16.6,' (total)')
 #endif
       return
      & 'ETOT=  ',1pE16.6,' (total)')
 #endif
       return
@@ -4239,49 +4324,90 @@ C iii and jjj point to the residues for which the distance is assigned.
           iii=ii
           jjj=jj
         endif
           iii=ii
           jjj=jj
         endif
-cd        write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj
+c        write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj,
+c     &    dhpb(i),dhpb1(i),forcon(i)
 C 24/11/03 AL: SS bridges handled separately because of introducing a specific
 C    distance and angle dependent SS bond potential.
         if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
           call ssbond_ene(iii,jjj,eij)
           ehpb=ehpb+2*eij
 cd          write (iout,*) "eij",eij
 C 24/11/03 AL: SS bridges handled separately because of introducing a specific
 C    distance and angle dependent SS bond potential.
         if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
           call ssbond_ene(iii,jjj,eij)
           ehpb=ehpb+2*eij
 cd          write (iout,*) "eij",eij
+        else if (ii.gt.nres .and. jj.gt.nres) then
+c Restraints from contact prediction
+          dd=dist(ii,jj)
+          if (dhpb1(i).gt.0.0d0) then
+            ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
+            fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
+c            write (iout,*) "beta nmr",
+c     &        dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
+          else
+            dd=dist(ii,jj)
+            rdis=dd-dhpb(i)
+C Get the force constant corresponding to this distance.
+            waga=forcon(i)
+C Calculate the contribution to energy.
+            ehpb=ehpb+waga*rdis*rdis
+c            write (iout,*) "beta reg",dd,waga*rdis*rdis
+C
+C Evaluate gradient.
+C
+            fac=waga*rdis/dd
+          endif  
+          do j=1,3
+            ggg(j)=fac*(c(j,jj)-c(j,ii))
+          enddo
+          do j=1,3
+            ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
+            ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
+          enddo
+          do k=1,3
+            ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
+            ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
+          enddo
         else
 C Calculate the distance between the two points and its difference from the
 C target distance.
         else
 C Calculate the distance between the two points and its difference from the
 C target distance.
-        dd=dist(ii,jj)
-        rdis=dd-dhpb(i)
+          dd=dist(ii,jj)
+          if (dhpb1(i).gt.0.0d0) then
+            ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
+            fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
+c            write (iout,*) "alph nmr",
+c     &        dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
+          else
+            rdis=dd-dhpb(i)
 C Get the force constant corresponding to this distance.
 C Get the force constant corresponding to this distance.
-        waga=forcon(i)
+            waga=forcon(i)
 C Calculate the contribution to energy.
 C Calculate the contribution to energy.
-        ehpb=ehpb+waga*rdis*rdis
+            ehpb=ehpb+waga*rdis*rdis
+c            write (iout,*) "alpha reg",dd,waga*rdis*rdis
 C
 C Evaluate gradient.
 C
 C
 C Evaluate gradient.
 C
-        fac=waga*rdis/dd
+            fac=waga*rdis/dd
+          endif
 cd      print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
 cd   &   ' waga=',waga,' fac=',fac
 cd      print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
 cd   &   ' waga=',waga,' fac=',fac
-        do j=1,3
-          ggg(j)=fac*(c(j,jj)-c(j,ii))
-        enddo
+            do j=1,3
+              ggg(j)=fac*(c(j,jj)-c(j,ii))
+            enddo
 cd      print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
 C If this is a SC-SC distance, we need to calculate the contributions to the
 C Cartesian gradient in the SC vectors (ghpbx).
 cd      print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
 C If this is a SC-SC distance, we need to calculate the contributions to the
 C Cartesian gradient in the SC vectors (ghpbx).
-        if (iii.lt.ii) then
+          if (iii.lt.ii) then
           do j=1,3
             ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
             ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
           enddo
           do j=1,3
             ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
             ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
           enddo
-        endif
+          endif
 cgrad        do j=iii,jjj-1
 cgrad          do k=1,3
 cgrad            ghpbc(k,j)=ghpbc(k,j)+ggg(k)
 cgrad          enddo
 cgrad        enddo
 cgrad        do j=iii,jjj-1
 cgrad          do k=1,3
 cgrad            ghpbc(k,j)=ghpbc(k,j)+ggg(k)
 cgrad          enddo
 cgrad        enddo
-        do k=1,3
-          ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
-          ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
-        enddo
+          do k=1,3
+            ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
+            ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
+          enddo
         endif
       enddo
       ehpb=0.5D0*ehpb
         endif
       enddo
       ehpb=0.5D0*ehpb
@@ -5650,7 +5776,7 @@ C Proline-Proline pair is a special case...
      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
      &  (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
         gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
      &  (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
         gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
-c       write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
+        write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
       enddo
 ! 6/20/98 - dihedral angle constraints
       edihcnstr=0.0d0
       enddo
 ! 6/20/98 - dihedral angle constraints
       edihcnstr=0.0d0
@@ -5765,6 +5891,7 @@ c      do i=1,ndih_constr
         else
           difi=0.0
         endif
         else
           difi=0.0
         endif
+c        write (iout,*) "gloci", gloc(i-3,icg)
 cd        write (iout,'(2i5,4f8.3,2e14.5)') i,itori,rad2deg*phii,
 cd     &    rad2deg*phi0(i),  rad2deg*drange(i),
 cd     &    rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
 cd        write (iout,'(2i5,4f8.3,2e14.5)') i,itori,rad2deg*phii,
 cd     &    rad2deg*phi0(i),  rad2deg*drange(i),
 cd     &    rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
@@ -5835,6 +5962,7 @@ c     lprn=.true.
         enddo
         gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
         gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
         enddo
         gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
         gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
+c        write (iout,*) "gloci", gloc(i-3,icg)
       enddo
       return
       end
       enddo
       return
       end
@@ -5867,7 +5995,7 @@ C Set lprn=.true. for debugging
 c      lprn=.true.
 c      write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
       esccor=0.0D0
 c      lprn=.true.
 c      write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
       esccor=0.0D0
-      do i=iphi_start-1,iphi_end+1
+      do i=itau_start,itau_end
         esccor_ii=0.0D0
         isccori=isccortyp(itype(i-2))
         isccori1=isccortyp(itype(i-1))
         esccor_ii=0.0D0
         isccori=isccortyp(itype(i-2))
         isccori1=isccortyp(itype(i-1))
@@ -5878,19 +6006,24 @@ c(see comment below)
 cc Omicron is flat angle depending on the value of first digit 
 c(see comment below)
 
 cc Omicron is flat angle depending on the value of first digit 
 c(see comment below)
 
-        gloci=0.0D0
-        do intertyp=1,3
+        
+        do intertyp=1,3 !intertyp
 cc Added 09 May 2012 (Adasko)
 cc  Intertyp means interaction type of backbone mainchain correlation: 
 c   1 = SC...Ca...Ca...Ca
 c   2 = Ca...Ca...Ca...SC
 cc Added 09 May 2012 (Adasko)
 cc  Intertyp means interaction type of backbone mainchain correlation: 
 c   1 = SC...Ca...Ca...Ca
 c   2 = Ca...Ca...Ca...SC
-c   3 = SC...Ca...Ca...SC
-        if (((intertyp.eq.3).and.(itype(i-2).eq.10).or.
-     &      (itype(i-1).eq.10))
-     &    .or. ((intertyp.eq.1).and.(itype(i-2).ne.10))
-     &    .or. ((intertyp.eq.2).and.(itype(i-1).ne.10))) cycle  
-        if ((intertyp.eq.2).and.(i.eq.iphi_start-1)) cycle
-        if ((intertyp.eq.1).and.(i.eq.iphi_end+1)) cycle
+c   3 = SC...Ca...Ca...SCi
+        gloci=0.0D0
+        if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
+     &      (itype(i-1).eq.10).or.(itype(i-2).eq.21).or.
+     &      (itype(i-1).eq.21)))
+     &    .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
+     &     .or.(itype(i-2).eq.21)))
+     &    .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
+     &      (itype(i-1).eq.21)))) cycle  
+        if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle
+        if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21))
+     & cycle
         do j=1,nterm_sccor(isccori,isccori1)
           v1ij=v1sccor(j,intertyp,isccori,isccori1)
           v2ij=v2sccor(j,intertyp,isccori,isccori1)
         do j=1,nterm_sccor(isccori,isccori1)
           v1ij=v1sccor(j,intertyp,isccori,isccori1)
           v2ij=v2sccor(j,intertyp,isccori,isccori1)
@@ -5899,15 +6032,20 @@ c   3 = SC...Ca...Ca...SC
           esccor=esccor+v1ij*cosphi+v2ij*sinphi
           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
         enddo
           esccor=esccor+v1ij*cosphi+v2ij*sinphi
           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
         enddo
-        gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wtor*gloci
+        gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
+c        write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi
+c     &gloc_sc(intertyp,i-3,icg)
         if (lprn)
      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
      &  (v1sccor(j,intertyp,itori,itori1),j=1,6)
      & ,(v2sccor(j,intertyp,itori,itori1),j=1,6)
         gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
         if (lprn)
      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
      &  (v1sccor(j,intertyp,itori,itori1),j=1,6)
      & ,(v2sccor(j,intertyp,itori,itori1),j=1,6)
         gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
+       enddo !intertyp
       enddo
       enddo
-      enddo
+c        do i=1,nres
+c        write (iout,*) "W@T@F",  gloc_sc(1,i,icg),gloc(i,icg)
+c        enddo
       return
       end
 c----------------------------------------------------------------------------
       return
       end
 c----------------------------------------------------------------------------
@@ -8014,9 +8152,9 @@ C
 C      Parallel       Antiparallel
 C                                             
 C          o             o         
 C      Parallel       Antiparallel
 C                                             
 C          o             o         
-C         /l\           /j\       
-C        /   \         /   \      
-C       /| o |         | o |\     
+C         /l\           /j\
+C        /   \         /   \
+C       /| o |         | o |\
 C     \ j|/k\|  /   \  |/k\|l /   
 C      \ /   \ /     \ /   \ /    
 C       o     o       o     o                
 C     \ j|/k\|  /   \  |/k\|l /   
 C      \ /   \ /     \ /   \ /    
 C       o     o       o     o                
@@ -8115,18 +8253,18 @@ c----------------------------------------------------------------------------
       logical lprn
       common /kutas/ lprn
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
       logical lprn
       common /kutas/ lprn
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-C                                              
-C      Parallel       Antiparallel
-C                                             
-C          o             o         
-C     \   /l\           /j\   /   
-C      \ /   \         /   \ /    
-C       o| o |         | o |o     
-C     \ j|/k\|      \  |/k\|l     
-C      \ /   \       \ /   \      
-C       o             o                      
-C       i             i                     
-C
+C                                                                              C
+C      Parallel       Antiparallel                                             C
+C                                                                              C
+C          o             o                                                     C
+C     \   /l\           /j\   /                                                C
+C      \ /   \         /   \ /                                                 C
+C       o| o |         | o |o                                                  C                
+C     \ j|/k\|      \  |/k\|l                                                  C
+C      \ /   \       \ /   \                                                   C
+C       o             o                                                        C
+C       i             i                                                        C 
+C                                                                              C           
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
 cd      write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
 C AL 7/4/01 s1 would occur in the sixth-order moment, 
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
 cd      write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
 C AL 7/4/01 s1 would occur in the sixth-order moment, 
@@ -8297,18 +8435,18 @@ c----------------------------------------------------------------------------
       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
       logical swap
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
       logical swap
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-C                                              
-C      Parallel       Antiparallel
-C                                             
-C          o             o         
-C         /l\   /   \   /j\       
-C        /   \ /     \ /   \      
-C       /| o |o       o| o |\     
-C       j|/k\|  /      |/k\|l /   
-C        /   \ /       /   \ /    
-C       /     o       /     o                
-C       i             i                     
-C
+C                                                                              C 
+C      Parallel       Antiparallel                                             C
+C                                                                              C
+C          o             o                                                     C 
+C         /l\   /   \   /j\                                                    C 
+C        /   \ /     \ /   \                                                   C
+C       /| o |o       o| o |\                                                  C
+C       j|/k\|  /      |/k\|l /                                                C
+C        /   \ /       /   \ /                                                 C
+C       /     o       /     o                                                  C
+C       i             i                                                        C
+C                                                                              C
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
 C
 C 4/7/01 AL Component s1 was removed, because it pertains to the respective 
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
 C
 C 4/7/01 AL Component s1 was removed, because it pertains to the respective 
@@ -8414,18 +8552,18 @@ c----------------------------------------------------------------------------
      & auxvec1(2),auxmat1(2,2)
       logical swap
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      & auxvec1(2),auxmat1(2,2)
       logical swap
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-C                                              
-C      Parallel       Antiparallel
-C                                             
-C          o             o         
-C         /l\   /   \   /j\       
-C        /   \ /     \ /   \      
-C       /| o |o       o| o |\     
-C     \ j|/k\|      \  |/k\|l     
-C      \ /   \       \ /   \      
-C       o     \       o     \                
-C       i             i                     
-C
+C                                                                              C                       
+C      Parallel       Antiparallel                                             C
+C                                                                              C
+C          o             o                                                     C
+C         /l\   /   \   /j\                                                    C
+C        /   \ /     \ /   \                                                   C
+C       /| o |o       o| o |\                                                  C
+C     \ j|/k\|      \  |/k\|l                                                  C
+C      \ /   \       \ /   \                                                   C 
+C       o     \       o     \                                                  C
+C       i             i                                                        C
+C                                                                              C 
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
 C
 C 4/7/01 AL Component s1 was removed, because it pertains to the respective 
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
 C
 C 4/7/01 AL Component s1 was removed, because it pertains to the respective 
UNRESPACK 3.x