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8/11/12 by Adam: fixed disulfide bridge problems
[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 23449da..981a461 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -423,14 +423,14 @@ cMS$ATTRIBUTES C ::  proc_proc
 #ifdef SPLITELE
       etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1
      & +wang*ebe+wtor*etors+wscloc*escloc
 #ifdef SPLITELE
       etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1
      & +wang*ebe+wtor*etors+wscloc*escloc
-     & +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5
+     & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5
      & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
      & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
      & +wbond*estr+Uconst+wsccor*esccor
 #else
       etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1)
      & +wang*ebe+wtor*etors+wscloc*escloc
      & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
      & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
      & +wbond*estr+Uconst+wsccor*esccor
 #else
       etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1)
      & +wang*ebe+wtor*etors+wscloc*escloc
-     & +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5
+     & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5
      & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
      & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
      & +wbond*estr+Uconst+wsccor*esccor
      & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
      & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
      & +wbond*estr+Uconst+wsccor*esccor
@@ -471,7 +471,7 @@ cMS$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 +483,7 @@ 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()
@@ -755,7 +756,6 @@ c      enddo
      &   +wturn3*gel_loc_turn3(i)
      &   +wturn6*gel_loc_turn6(i)
      &   +wel_loc*gel_loc_loc(i)
      &   +wturn3*gel_loc_turn3(i)
      &   +wturn6*gel_loc_turn6(i)
      &   +wel_loc*gel_loc_loc(i)
-     &   +wsccor*gsccor_loc(i)
       enddo
 #ifdef DEBUG
       write (iout,*) "gloc after adding corr"
       enddo
 #ifdef DEBUG
       write (iout,*) "gloc after adding corr"
@@ -774,6 +774,19 @@ c      enddo
         do i=1,4*nres
           glocbuf(i)=gloc(i,icg)
         enddo
         do i=1,4*nres
           glocbuf(i)=gloc(i,icg)
         enddo
+#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
+        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
@@ -784,8 +797,18 @@ 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
 #ifdef DEBUG
         time_reduce=time_reduce+MPI_Wtime()-time00
 #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
+#ifdef DEBUG
       write (iout,*) "gloc after reduce"
       do i=1,4*nres
         write (iout,*) i,gloc(i,icg)
       write (iout,*) "gloc after reduce"
       do i=1,4*nres
         write (iout,*) i,gloc(i,icg)
@@ -1029,25 +1052,25 @@ C------------------------------------------------------------------------
      &  edihcnstr,ebr*nss,
      &  Uconst,etot
    10 format (/'Virtual-chain energies:'//
      &  edihcnstr,ebr*nss,
      &  Uconst,etot
    10 format (/'Virtual-chain energies:'//
-     & 'EVDW=  ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
-     & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
-     & 'EES=   ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/
-     & 'EVDWPP=',1pE16.6,' WEIGHT=',1pD16.6,' (p-p VDW)'/
-     & 'ESTR=  ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
-     & 'EBE=   ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
-     & '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,
+     & 'EVDW=  ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-SC)'/
+     & 'EVDW2= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-p)'/
+     & 'EES=   ',1pE16.6,' WEIGHT=',1pE16.6,' (p-p)'/
+     & 'EVDWPP=',1pE16.6,' WEIGHT=',1pE16.6,' (p-p VDW)'/
+     & 'ESTR=  ',1pE16.6,' WEIGHT=',1pE16.6,' (stretching)'/
+     & 'EBE=   ',1pE16.6,' WEIGHT=',1pE16.6,' (bending)'/
+     & 'ESC=   ',1pE16.6,' WEIGHT=',1pE16.6,' (SC local)'/
+     & 'ETORS= ',1pE16.6,' WEIGHT=',1pE16.6,' (torsional)'/
+     & 'ETORSD=',1pE16.6,' WEIGHT=',1pE16.6,' (double torsional)'/
+     & 'EHPB=  ',1pE16.6,' WEIGHT=',1pE16.6,
      & ' (SS bridges & dist. cnstr.)'/
      & ' (SS bridges & dist. cnstr.)'/
-     & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
-     & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
-     & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
-     & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
-     & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
-     & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
-     & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
-     & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
+     & 'ECORR4=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
+     & 'ECORR5=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
+     & 'ECORR6=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
+     & 'EELLO= ',1pE16.6,' WEIGHT=',1pE16.6,' (electrostatic-local)'/
+     & 'ETURN3=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 3rd order)'/
+     & 'ETURN4=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 4th order)'/
+     & 'ETURN6=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 6th order)'/
+     & 'ESCCOR=',1pE16.6,' WEIGHT=',1pE16.6,' (backbone-rotamer corr)'/
      & '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)'/ 
@@ -4239,49 +4262,90 @@ 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
@@ -4343,7 +4407,7 @@ c      dscj_inv=dsc_inv(itypj)
       deltat12=om2-om1+2.0d0
       cosphi=om12-om1*om2
       eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
       deltat12=om2-om1+2.0d0
       cosphi=om12-om1*om2
       eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
-     &  +akct*deltad*deltat12
+     &  +akct*deltad*deltat12+ebr
      &  +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
 c      write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
 c     &  " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
      &  +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
 c      write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
 c     &  " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
@@ -5650,7 +5714,7 @@ 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 +5829,7 @@ 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 +5900,7 @@ 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 +5933,7 @@ 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,iphi_end
+      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))
@@ -5878,17 +5944,24 @@ 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  
+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)
@@ -5897,15 +5970,20 @@ 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(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----------------------------------------------------------------------------
@@ -8012,9 +8090,9 @@ 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                
@@ -8113,18 +8191,18 @@ 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, 
@@ -8295,18 +8373,18 @@ 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 
@@ -8412,18 +8490,18 @@ 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