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()
#ifdef DEBUG
write (iout,*) "sum_gradient gvdwc, gvdwx"
do i=1,nres
- write (iout,'(i3,3f10.5,5x,3f10.5,5x,f10.5)')
- & i,(gvdwx(j,i),j=1,3),(gvdwc(j,i),j=1,3)
+ write (iout,'(i3,3f10.5,5x,3f10.5,5x,3f10.5,5x,3f10.5)')
+ & i,(gvdwx(j,i),j=1,3),(gvdwcT(j,i),j=1,3),(gvdwc(j,i),j=1,3),
+ & (gvdwcT(j,i),j=1,3)
enddo
call flush(iout)
#endif
call flush(iout)
#endif
#ifdef SPLITELE
+#ifdef TSCSC
+ do i=1,nct
+ do j=1,3
+ gradbufc(j,i)=wsc*gvdwc(j,i)+wsc*wscT*gvdwcT(j,i)+
+ & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
+ & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
+ & wel_loc*gel_loc_long(j,i)+
+ & wcorr*gradcorr_long(j,i)+
+ & wcorr5*gradcorr5_long(j,i)+
+ & wcorr6*gradcorr6_long(j,i)+
+ & wturn6*gcorr6_turn_long(j,i)+
+ & wstrain*ghpbc(j,i)
+ enddo
+ enddo
+#else
do i=1,nct
do j=1,3
gradbufc(j,i)=wsc*gvdwc(j,i)+
& wstrain*ghpbc(j,i)
enddo
enddo
+#endif
#else
do i=1,nct
do j=1,3
gradbufc_sum(j,i)=gradbufc(j,i)
enddo
enddo
+c call MPI_AllReduce(gradbufc(1,1),gradbufc_sum(1,1),3*nres,
+c & MPI_DOUBLE_PRECISION,MPI_SUM,FG_COMM,IERR)
+c time_reduce=time_reduce+MPI_Wtime()-time00
+#ifdef DEBUG
+c write (iout,*) "gradbufc_sum after allreduce"
+c do i=1,nres
+c write (iout,'(i3,3f10.5)') i,(gradbufc_sum(j,i),j=1,3)
+c enddo
+c call flush(iout)
+#endif
#ifdef TIMING
c time_allreduce=time_allreduce+MPI_Wtime()-time00
#endif
& " jgrad_end ",jgrad_end(i),
& i=igrad_start,igrad_end)
#endif
+c
+c Obsolete and inefficient code; we can make the effort O(n) and, therefore,
+c do not parallelize this part.
+c
+c do i=igrad_start,igrad_end
+c do j=jgrad_start(i),jgrad_end(i)
+c do k=1,3
+c gradbufc(k,i)=gradbufc(k,i)+gradbufc_sum(k,j)
+c enddo
+c enddo
+c enddo
do j=1,3
gradbufc(j,nres-1)=gradbufc_sum(j,nres)
enddo
gradbufc(j,i)=gradbufc(j,i+1)+gradbufc_sum(j,i+1)
enddo
enddo
+c do i=nnt,nres-1
+c do k=1,3
+c gradbufc(k,i)=0.0d0
+c enddo
+c do j=i+1,nres
+c do k=1,3
+c gradbufc(k,i)=gradbufc(k,i)+gradbufc(k,j)
+c enddo
+c enddo
+c enddo
#ifdef DEBUG
write (iout,*) "gradbufc after summing"
do i=1,nres
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)+
& wsccor*gsccorc(j,i)
& +wscloc*gscloc(j,i)
#endif
+#ifdef TSCSC
+ gradx(j,i,icg)=wsc*gvdwx(j,i)+wsc*wscT*gvdwxT(j,i)+
+ & wscp*gradx_scp(j,i)+
+ & wbond*gradbx(j,i)+
+ & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
+ & wsccor*gsccorx(j,i)
+ & +wscloc*gsclocx(j,i)
+#else
gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
& wbond*gradbx(j,i)+
& wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
& wsccor*gsccorx(j,i)
& +wscloc*gsclocx(j,i)
+#endif
enddo
enddo
#ifdef DEBUG
& +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
do i=1,nct
gvdwc_norm=dsqrt(scalar(gvdwc(1,i),gvdwc(1,i)))
if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm
+#ifdef TSCSC
+ gvdwc_norm=dsqrt(scalar(gvdwcT(1,i),gvdwcT(1,i)))
+ if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm
+#endif
gvdwc_scp_norm=dsqrt(scalar(gvdwc_scp(1,i),gvdwc_scp(1,i)))
if (gvdwc_scp_norm.gt.gvdwc_scp_max)
& gvdwc_scp_max=gvdwc_scp_norm
if (gscloc_norm.gt.gscloc_max) gscloc_max=gscloc_norm
gvdwx_norm=dsqrt(scalar(gvdwx(1,i),gvdwx(1,i)))
if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm
+#ifdef TSCSC
+ gvdwx_norm=dsqrt(scalar(gvdwxT(1,i),gvdwxT(1,i)))
+ if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm
+#endif
gradx_scp_norm=dsqrt(scalar(gradx_scp(1,i),gradx_scp(1,i)))
if (gradx_scp_norm.gt.gradx_scp_max)
& gradx_scp_max=gradx_scp_norm
& 'ESC= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
& 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
& 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
- & 'EHBP= ',1pE16.6,' WEIGHT=',1pD16.6,
+ & 'EHPB= ',1pE16.6,' WEIGHT=',1pD16.6,
& ' (SS bridges & dist. cnstr.)'/
& 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
& 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
iii=ii
jjj=jj
endif
-cd write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj
+c write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj,
+c & dhpb(i),dhpb1(i),forcon(i)
C 24/11/03 AL: SS bridges handled separately because of introducing a specific
C distance and angle dependent SS bond potential.
if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
call ssbond_ene(iii,jjj,eij)
ehpb=ehpb+2*eij
cd write (iout,*) "eij",eij
+ else if (ii.gt.nres .and. jj.gt.nres) then
+c Restraints from contact prediction
+ dd=dist(ii,jj)
+ if (dhpb1(i).gt.0.0d0) then
+ ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
+ fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
+c write (iout,*) "beta nmr",
+c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
+ else
+ dd=dist(ii,jj)
+ rdis=dd-dhpb(i)
+C Get the force constant corresponding to this distance.
+ waga=forcon(i)
+C Calculate the contribution to energy.
+ ehpb=ehpb+waga*rdis*rdis
+c write (iout,*) "beta reg",dd,waga*rdis*rdis
+C
+C Evaluate gradient.
+C
+ fac=waga*rdis/dd
+ endif
+ do j=1,3
+ ggg(j)=fac*(c(j,jj)-c(j,ii))
+ enddo
+ do j=1,3
+ ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
+ ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
+ enddo
+ do k=1,3
+ ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
+ ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
+ enddo
else
C Calculate the distance between the two points and its difference from the
C target distance.
- dd=dist(ii,jj)
- rdis=dd-dhpb(i)
+ dd=dist(ii,jj)
+ if (dhpb1(i).gt.0.0d0) then
+ ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
+ fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
+c write (iout,*) "alph nmr",
+c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
+ else
+ rdis=dd-dhpb(i)
C Get the force constant corresponding to this distance.
- waga=forcon(i)
+ waga=forcon(i)
C Calculate the contribution to energy.
- ehpb=ehpb+waga*rdis*rdis
+ ehpb=ehpb+waga*rdis*rdis
+c write (iout,*) "alpha reg",dd,waga*rdis*rdis
C
C Evaluate gradient.
C
- fac=waga*rdis/dd
+ fac=waga*rdis/dd
+ endif
cd print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
cd & ' waga=',waga,' fac=',fac
- do j=1,3
- ggg(j)=fac*(c(j,jj)-c(j,ii))
- enddo
+ do j=1,3
+ ggg(j)=fac*(c(j,jj)-c(j,ii))
+ enddo
cd print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
C If this is a SC-SC distance, we need to calculate the contributions to the
C Cartesian gradient in the SC vectors (ghpbx).
- if (iii.lt.ii) then
+ if (iii.lt.ii) then
do j=1,3
ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
enddo
- endif
+ endif
cgrad do j=iii,jjj-1
cgrad do k=1,3
cgrad ghpbc(k,j)=ghpbc(k,j)+ggg(k)
cgrad enddo
cgrad enddo
- do k=1,3
- ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
- ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
- enddo
+ do k=1,3
+ ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
+ ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
+ enddo
endif
enddo
ehpb=0.5D0*ehpb
& 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