X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-M%2Fenergy_p_new.F;h=c7c2c2fc2ecc6a22d63bf95679950ec88a4c3aab;hb=fede45206c36d7e88cbd9ebf4e4c77a0987aa513;hp=c02d085d8739b55738e1b2f27086aa05f6ebc34d;hpb=f41336c24004dc74c28d4607e8bf30e46d49c7d4;p=unres.git

diff --git a/source/cluster/wham/src-M/energy_p_new.F b/source/cluster/wham/src-M/energy_p_new.F
index c02d085..c7c2c2f 100644
--- a/source/cluster/wham/src-M/energy_p_new.F
+++ b/source/cluster/wham/src-M/energy_p_new.F
@@ -3045,7 +3045,7 @@ c          write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
         endif
 
       enddo
-      estr=0.5d0*AKP*estr
+      estr=0.5d0*AKP*estr+estr1
 c
 c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
 c
@@ -4483,26 +4483,48 @@ C Set lprn=.true. for debugging
 c      lprn=.true.
 c      write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
       esccor=0.0D0
-      do i=iphi_start,iphi_end
-        if (itype(i-2).eq.21 .or. itype(i-1).eq.21) cycle
+      do i=itau_start,itau_end
+        if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1) cycle
         esccor_ii=0.0D0
-        itori=itype(i-2)
-        itori1=itype(i-1)
+        isccori=isccortyp(itype(i-2))
+        isccori1=isccortyp(itype(i-1))
         phii=phi(i)
+        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
+c   3 = SC...Ca...Ca...SCi
         gloci=0.0D0
-        do j=1,nterm_sccor
-          v1ij=v1sccor(j,itori,itori1)
-          v2ij=v2sccor(j,itori,itori1)
-          cosphi=dcos(j*phii)
-          sinphi=dsin(j*phii)
-          esccor=esccor+v1ij*cosphi+v2ij*sinphi
-          gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
-        enddo
+        if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
+     &      (itype(i-1).eq.10).or.(itype(i-2).eq.ntyp1).or.
+     &      (itype(i-1).eq.ntyp1)))
+     &    .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
+     &     .or.(itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)
+     &     .or.(itype(i).eq.ntyp1)))
+     &    .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
+     &      (itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
+     &      (itype(i-3).eq.ntyp1)))) cycle
+        if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.ntyp1)) cycle
+        if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.ntyp1))
+     & cycle
+       do j=1,nterm_sccor(isccori,isccori1)
+          v1ij=v1sccor(j,intertyp,isccori,isccori1)
+          v2ij=v2sccor(j,intertyp,isccori,isccori1)
+          cosphi=dcos(j*tauangle(intertyp,i))
+          sinphi=dsin(j*tauangle(intertyp,i))
+           esccor=esccor+v1ij*cosphi+v2ij*sinphi
+c           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
+         enddo
+c      write (iout,*) "EBACK_SC_COR",i,esccor,intertyp
+c      gloc_sc(intertyp,i-3)=gloc_sc(intertyp,i-3)+wsccor*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,itori,itori1),j=1,6),(v2sccor(j,itori,itori1),j=1,6)
+     &  (v1sccor(j,1,itori,itori1),j=1,6),
+     &  (v2sccor(j,1,itori,itori1),j=1,6)
         gsccor_loc(i-3)=gloci
+       enddo !intertyp
       enddo
       return
       end
@@ -6373,7 +6395,7 @@ c----------------------------------------------------------------------------
       include 'COMMON.GEO'
       logical swap
       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
-     & auxvec1(2),auxvec2(1),auxmat1(2,2)
+     & auxvec1(2),auxvec2(2),auxmat1(2,2)
       logical lprn
       common /kutas/ lprn
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC