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'
include 'COMMON.CONTROL'
include 'COMMON.TIME1'
include 'COMMON.MAXGRAD'
+ include 'COMMON.SCCOR'
#ifdef TIMING
#ifdef MPI
time01=MPI_Wtime()
& +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"
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
& 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
& 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
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)
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)
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
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=itau_start,itau_end
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)
+
+
+ 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.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.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)
+ 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),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/)')
& 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----------------------------------------------------------------------------
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
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,
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
& 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
projects / unres.git / blobdiff