zmienionwe zostaly i zostal chyba tylko int to cart deriv

[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 85e3dbc..f53a75f 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -709,7 +709,7 @@ c      enddo
           gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+
      &                wel_loc*gel_loc(j,i)+
      &                0.5d0*(wscp*gvdwc_scpp(j,i)+
-     &                welec*gelc_long(j,i)
+     &                welec*gelc_long(j,i)+
      &                wel_loc*gel_loc_long(j,i)+
      &                wcorr*gcorr_long(j,i)+
      &                wcorr5*gradcorr5_long(j,i)+
@@ -5801,7 +5801,6 @@ c     lprn=.true.
         phii1=phi(i+1)
         gloci1=0.0D0
         gloci2=0.0D0
-C Regular cosine and sine terms
         do j=1,ntermd_1(itori,itori1,itori2)
           v1cij=v1c(1,j,itori,itori1,itori2)
           v1sij=v1s(1,j,itori,itori1,itori2)
@@ -5868,26 +5867,47 @@ 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
+      do i=iphi_start-1,iphi_end+1
         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)
+cccc  Added 9 May 2012
+cc Tauangle is torsional engle 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 j=1,nterm_sccor
-          v1ij=v1sccor(j,itori,itori1)
-          v2ij=v2sccor(j,itori,itori1)
-          cosphi=dcos(j*phii)
-          sinphi=dsin(j*phii)
+        do intertyp=1,3
+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
+        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
           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
         enddo
+        gloc_sc(intertyp,i-3,icg)=gloc_sc(i-3,icg)+wtor*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,intertyp,itori,itori1),j=1,6)
+     & ,(v2sccor(j,intertyp,itori,itori1),j=1,6)
         gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
       enddo
+      enddo
       return
       end
 c----------------------------------------------------------------------------