include 'COMMON.INTERACT'
include 'COMMON.IOUNITS'
include 'COMMON.CONTROL'
- dimension ggg(3)
+ dimension ggg(3),ggg_peak(3,20)
ehpb=0.0D0
do i=1,3
ggg(i)=0.0d0
C write (iout,*) ,"link_end",link_end,constr_dist
cd write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
c write(iout,*)'link_start=',link_start,' link_end=',link_end,
-c & " constr_dist",constr_dist
- if (link_end.eq.0) return
+c & " constr_dist",constr_dist," link_start_peak",link_start_peak,
+c & " link_end_peak",link_end_peak
+ if (link_end.eq.0.and.link_end_peak.eq.0) return
+ if (link_end_peak.ne.0) then
+ do i=link_start_peak,link_end_peak
+ ehpb_peak=0.0d0
+c print *,"i",i," link_end_peak",link_end_peak," ipeak",
+c & ipeak(1,i),ipeak(2,i)
+ do ip=ipeak(1,i),ipeak(2,i)
+ ii=ihpb_peak(ip)
+ jj=jhpb_peak(ip)
+ dd=dist(ii,jj)
+ iip=ip-ipeak(1,i)+1
+C iii and jjj point to the residues for which the distance is assigned.
+ if (ii.gt.nres) then
+ iii=ii-nres
+ jjj=jj-nres
+ else
+ iii=ii
+ jjj=jj
+ endif
+ aux=rlornmr1(dd,dhpb_peak(ip),dhpb1_peak(ip),forcon_peak(ip))
+ aux=dexp(-scal_peak*aux)
+ ehpb_peak=ehpb_peak+aux
+ fac=rlornmr1prim(dd,dhpb_peak(ip),dhpb1_peak(ip),
+ & forcon_peak(ip))*aux/dd
+ do j=1,3
+ ggg_peak(j,iip)=fac*(c(j,jj)-c(j,ii))
+ enddo
+ if (energy_dec) write (iout,'(a6,3i5,6f10.3,i5)')
+ & "edisL",i,ii,jj,dd,dhpb_peak(ip),dhpb1_peak(ip),
+ & forcon_peak(ip),fordepth_peak(ip),ehpb_peak
+ enddo
+c write (iout,*) "ehpb_peak",ehpb_peak," scal_peak",scal_peak
+ ehpb=ehpb-fordepth_peak(ipeak(1,i))*dlog(ehpb_peak)/scal_peak
+ do ip=ipeak(1,i),ipeak(2,i)
+ iip=ip-ipeak(1,i)+1
+ do j=1,3
+ ggg(j)=ggg_peak(j,iip)/ehpb_peak
+ enddo
+ ii=ihpb_peak(ip)
+ jj=jhpb_peak(ip)
+C iii and jjj point to the residues for which the distance is assigned.
+ if (ii.gt.nres) then
+ iii=ii-nres
+ jjj=jj-nres
+ else
+ iii=ii
+ jjj=jj
+ endif
+ 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
+ do k=1,3
+ ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
+ ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
+ enddo
+ enddo
+ enddo
+ endif
do i=link_start,link_end
C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
C CA-CA distance used in regularization of structure.
if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and.
& iabs(itype(jjj)).eq.1) then
call ssbond_ene(iii,jjj,eij)
- ehpb=ehpb+2*eij
+ ehpb=ehpb+eij
endif
cd write (iout,*) "eij",eij
cd & ' waga=',waga,' fac=',fac
enddo ! i
#ifdef MPI
if (nfgtasks.gt.1) then
- call MPI_Reduce(Pcalc(1),Pcalc_(1),nsaxs,MPI_DOUBLE_PRECISION,
- & MPI_SUM,king,FG_COMM,IERR)
- if (fg_rank.eq.king) then
+ call MPI_AllReduce(Pcalc(1),Pcalc_(1),nsaxs,MPI_DOUBLE_PRECISION,
+ & MPI_SUM,FG_COMM,IERR)
+c if (fg_rank.eq.king) then
do k=1,nsaxs
Pcalc(k) = Pcalc_(k)
enddo
- endif
- call MPI_Reduce(PgradC(k,1,1),PgradC_(k,1,1),3*maxsaxs*nres,
- & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
- if (fg_rank.eq.king) then
- do i=1,nres
- do l=1,3
- do k=1,nsaxs
- PgradC(k,l,i) = PgradC_(k,l,i)
- enddo
- enddo
- enddo
- endif
+c endif
+c call MPI_AllReduce(PgradC(k,1,1),PgradC_(k,1,1),3*maxsaxs*nres,
+c & MPI_DOUBLE_PRECISION,MPI_SUM,FG_COMM,IERR)
+c if (fg_rank.eq.king) then
+c do i=1,nres
+c do l=1,3
+c do k=1,nsaxs
+c PgradC(k,l,i) = PgradC_(k,l,i)
+c enddo
+c enddo
+c enddo
+c endif
#ifdef ALLSAXS
- call MPI_Reduce(PgradX(k,1,1),PgradX_(k,1,1),3*maxsaxs*nres,
- & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
- if (fg_rank.eq.king) then
- do i=1,nres
- do l=1,3
- do k=1,nsaxs
- PgradX(k,l,i) = PgradX_(k,l,i)
- enddo
- enddo
- enddo
- endif
+c call MPI_AllReduce(PgradX(k,1,1),PgradX_(k,1,1),3*maxsaxs*nres,
+c & MPI_DOUBLE_PRECISION,MPI_SUM,FG_COMM,IERR)
+c if (fg_rank.eq.king) then
+c do i=1,nres
+c do l=1,3
+c do k=1,nsaxs
+c PgradX(k,l,i) = PgradX_(k,l,i)
+c enddo
+c enddo
+c enddo
+c endif
#endif
endif
#endif
-#ifdef MPI
- if (fg_rank.eq.king) then
-#endif
Cnorm = 0.0d0
do k=1,nsaxs
Cnorm = Cnorm + Pcalc(k)
enddo
+#ifdef MPI
+ if (fg_rank.eq.king) then
+#endif
Esaxs_constr = dlog(Cnorm)-wsaxs0
do k=1,nsaxs
if (Pcalc(k).gt.0.0d0)
#ifdef DEBUG
write (iout,*) "Cnorm",Cnorm," Esaxs_constr",Esaxs_constr
#endif
+#ifdef MPI
+ endif
+#endif
+ gsaxsC=0.0d0
+ gsaxsX=0.0d0
do i=nnt,nct
do l=1,3
auxC=0.0d0
enddo
enddo
#ifdef MPI
- endif
+c endif
#endif
return
end
projects / unres.git / blobdiff