Dzialajacy INTERTYP=1 i INTERTYP=2

[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..3979f64 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -483,6 +483,7 @@ cMS$ATTRIBUTES C ::  proc_proc
       include 'COMMON.CONTROL'
       include 'COMMON.TIME1'
       include 'COMMON.MAXGRAD'
+      include 'COMMON.SCCOR'
 #ifdef TIMING
 #ifdef MPI
       time01=MPI_Wtime()
@@ -709,7 +710,7 @@ 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)+
@@ -755,7 +756,6 @@ c      enddo
      &   +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"
@@ -5650,7 +5650,7 @@ 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
-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
@@ -5765,6 +5765,7 @@ c      do i=1,ndih_constr
         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)
@@ -5801,7 +5802,6 @@ 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)
@@ -5836,6 +5836,7 @@ C Regular cosine and sine terms
         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
@@ -5868,26 +5869,55 @@ 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=1,1 !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...SC
+        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.le.iphi_start-1)) cycle
+        if ((intertyp.eq.1).and.(i.ge.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(intertyp,i-3,icg)+wsccor*gloci
+c        write (iout,*) "WTF",intertyp,i,itype(i),
+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,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 !intertyp
       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----------------------------------------------------------------------------