Wprowadznie potencjalow SC-COR do multichain oraz ich pseudosymetrii dla

[unres.git] / source / unres / src_MD-M / energy_p_new_barrier.F

diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F
index 0ce1a7b..38c5306 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -434,7 +434,7 @@ cMS$ATTRIBUTES C ::  proc_proc
 #ifdef MPI
       include 'mpif.h'
       double precision gradbufc(3,maxres),gradbufx(3,maxres),
-     &  glocbuf(4*maxres),gradbufc_sum(3,maxres)
+     &  glocbuf(4*maxres),gradbufc_sum(3,maxres),gloc_scbuf(3,maxres)
 #endif
       include 'COMMON.SETUP'
       include 'COMMON.IOUNITS'
@@ -447,6 +447,7 @@ cMS$ATTRIBUTES C ::  proc_proc
       include 'COMMON.CONTROL'
       include 'COMMON.TIME1'
       include 'COMMON.MAXGRAD'
+      include 'COMMON.SCCOR'
 #ifdef TIMING
       time01=MPI_Wtime()
 #endif
@@ -689,7 +690,6 @@ 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"
@@ -708,6 +708,21 @@ c      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=1,1
+        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
@@ -719,6 +734,19 @@ c      enddo
         call MPI_Reduce(glocbuf(1),gloc(1,icg),4*nres,
      &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
         time_reduce=time_reduce+MPI_Wtime()-time00
+        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
+#define DEBUG
+#ifdef DEBUG
+      write (iout,*) "gloc_sc after reduce"
+      do i=1,nres
+       do j=1,1
+        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
@@ -5706,29 +5734,52 @@ c        amino-acid residues.
 C Set lprn=.true. for debugging
       lprn=.false.
 c      lprn=.true.
-c      write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
+c      write (iout,*) "EBACK_SC_COR",itau_start,itau_end
       esccor=0.0D0
-      do i=iphi_start,iphi_end
-        if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1) cycle
+      do i=itau_start,itau_end
         esccor_ii=0.0D0
-        itori=iabs(itype(i-2))
-        itori1=iabs(itype(i-1))
+        isccori=isccortyp(itype(i-2))
+        isccori1=isccortyp(itype(i-1))
+c      write (iout,*) "EBACK_SC_COR",i,nterm_sccor(isccori,isccori1)
         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)
+        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
           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
         enddo
+c      write (iout,*) "EBACK_SC_COR",i,esccor,intertyp
+        gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+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)
+     &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,isccori,isccori1,
+     &  (v1sccor(j,intertyp,isccori,isccori1),j=1,6)
+     & ,(v2sccor(j,intertyp,isccori,isccori1),j=1,6)
         gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
+       enddo !intertyp
       enddo
+
       return
       end
 c----------------------------------------------------------------------------