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Merge branch 'adasko' into devel
[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 3979f64..1a99285 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -471,7 +471,7 @@ cMS$ATTRIBUTES C ::  proc_proc
       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'
@@ -774,6 +774,21 @@ 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=1,3
+        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
@@ -784,7 +799,19 @@ 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)
+        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=1,3
+        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
@@ -5869,7 +5896,7 @@ C Set lprn=.true. for debugging
 c      lprn=.true.
 c      write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
       esccor=0.0D0
-      do i=iphi_start-1,iphi_end+1
+      do i=itau_start,itau_end
         esccor_ii=0.0D0
         isccori=isccortyp(itype(i-2))
         isccori1=isccortyp(itype(i-1))
@@ -5880,13 +5907,14 @@ 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=1,1 !intertyp
+        
+        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...SC
+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)))
@@ -5894,8 +5922,9 @@ c   3 = SC...Ca...Ca...SC
      &     .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
+        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)
@@ -5905,7 +5934,7 @@ c   3 = SC...Ca...Ca...SC
           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        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/)')
@@ -8024,9 +8053,9 @@ C
 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                
@@ -8125,18 +8154,18 @@ c----------------------------------------------------------------------------
       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, 
@@ -8307,18 +8336,18 @@ c----------------------------------------------------------------------------
       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 
@@ -8424,18 +8453,18 @@ c----------------------------------------------------------------------------
      & 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 
UNRESPACK 3.x