logical overlap,back,fail
integer nstart
integer i,j,k,it,it1,it2,nit,niter,nsi,maxsi,maxnit
- double precision gen_theta,gen_phi,dist
+ double precision gen_theta,gen_phi,dist,ran_number
cd print *,' CG Processor',me,' maxgen=',maxgen
maxsi=100
cd write (iout,*) 'Gen_Rand_conf: nstart=',nstart
it1=iabs(itype(i-1))
it2=iabs(itype(i-2))
it=iabs(itype(i))
-c print *,'Gen_Rand_Conf: i=',i,' it=',it,' it1=',it1,' it2=',it2,
-c & ' nit=',nit,' niter=',niter,' maxgen=',maxgen
+ if (it.eq.ntyp1 .and. it1.eq.ntyp1) then
+ vbld(i)=ran_number(3.8d0,10.0d0)
+ vbld_inv(i)=1.0d0/vbld(i)
+ endif
+c write (iout,*) 'Gen_Rand_Conf: i=',i,' it=',it,' it1=',it1,
+c & ' it2=',it2,' nit=',nit,' niter=',niter,' maxgen=',maxgen
phi(i+1)=gen_phi(i+1,it1,it)
if (back) then
phi(i)=gen_phi(i+1,it2,it1)
-c print *,'phi(',i,')=',phi(i)
+c write(iout,*) 'phi(',i,')=',phi(i)," type",it1,it2,it
theta(i-1)=gen_theta(it2,phi(i-1),phi(i))
if (it2.ne.10 .and. it2.ne.ntyp1) then
nsi=0
endif
call locate_next_res(i-1)
endif
- theta(i)=gen_theta(it1,phi(i),phi(i+1))
+ if (it1.ne.ntyp1) then
+ theta(i)=gen_theta(it1,phi(i),phi(i+1))
+ else
+ theta(i)=ran_number(1.326d0,2.548d0)
+ endif
+c write (iout,*) "i",i," theta",theta(i)
if (it1.ne.10 .and. it1.ne.ntyp1) then
nsi=0
fail=.true.
call gen_side(it1,theta(i),alph(i-1),omeg(i-1),fail)
nsi=nsi+1
enddo
+c write (iout,*) "After forward SC generation:",nsi,maxsi
if (nsi.gt.maxsi) return1
endif
call locate_next_res(i)
if (overlap(i-1)) then
+c write (iout,*) "overlap",i-1
if (nit.lt.maxnit) then
back=.true.
nit=nit+1
endif
endif
else
+c write (iout,*) "No overlap",i-1
back=.false.
nit=0
i=i+1
double precision function gen_phi(i,it1,it2)
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
include "COMMON.TORCNSTR"
include 'COMMON.GEO'
include 'COMMON.BOUNDS'
- if (raw_psipred .or. ndih_constr.eq.0) then
+ include 'COMMON.INTERACT'
+ double precision sumprob(3)
+ double precision pinorm
+ external pinorm
+ if (ndih_constr.eq.0) then
gen_phi=ran_number(-pi,pi)
+ else if (raw_psipred) then
+ if (itype(i-3).ne.ntyp1 .and. itype(i-2).ne.ntyp1
+ & .and. itype(i-1).ne.ntyp1 .and. itype(i).ne.ntyp1) then
+ ii=iconstr_dih(i)
+ sumprob(1)=vpsipred(2,ii)
+ sumprob(2)=sumprob(1)+vpsipred(3,ii)
+ sumprob(3)=sumprob(2)+vpsipred(1,ii)
+ aux=ran_number(0.0d0,sumprob(3))
+#ifdef DEBUG
+ write(iout,*)"gen_phi: residue i",i," ii",ii," vpsipred",
+ & vpsipred(2,ii),vpsipred(3,ii),vpsipred(1,ii)," sumprob",
+ & sumprob(1),sumprob(2),sumprob(3)
+ write (iout,*) "aux",aux
+#endif
+ if (aux.le.sumprob(1)) then
+#ifdef DEBUG
+ write (iout,*) "hel:",
+ & (phibound(1,i)-sdihed(1,ndih_constr))*rad2deg,
+ & (phibound(1,i)+sdihed(1,ndih_constr))*rad2deg
+#endif
+ gen_phi=ran_number(phibound(1,i)-sdihed(1,ndih_constr)
+ & ,phibound(1,i)+sdihed(1,ndih_constr))
+ else if (aux.le.sumprob(2)) then
+#ifdef DEBUG
+ write (iout,*) "ext:",
+ & (phibound(2,i)-sdihed(2,ndih_constr))*rad2deg,
+ & (phibound(2,i)+sdihed(2,ndih_constr))*rad2deg
+#endif
+ gen_phi=pinorm(ran_number(phibound(2,i)-sdihed(2,ndih_constr)
+ & ,phibound(2,i)+sdihed(2,ndih_constr)))
+ else
+#ifdef DEBUG
+ write (iout,*) "coil:",-180.0,180.0
+#endif
+ gen_phi=ran_number(-pi,pi)
+ endif
+ else
+ gen_phi=ran_number(-pi,pi)
+ endif
else
C 8/13/98 Generate phi using pre-defined boundaries
gen_phi=ran_number(phibound(1,i),phibound(2,i))
fail=.false.
if (the.eq.0.0D0 .or. the.eq.pi) then
#ifdef MPI
- write (*,'(a,i4,a,i3,a,1pe14.5)')
+ write (iout,'(a,i4,a,i3,a,1pe14.5)')
& 'CG Processor:',me,' Error in GenSide: it=',it,' theta=',the
#else
cd write (iout,'(a,i3,a,1pe14.5)')
include 'COMMON.IOUNITS'
logical had_overlaps,fail,scfail
integer ioverlap(maxres),ioverlap_last
+ integer maxit_corr /5000/
had_overlaps=.false.
- call overlap_sc_list(ioverlap,ioverlap_last)
+ call overlap_sc_list(ioverlap,ioverlap_last,.false.)
if (ioverlap_last.gt.0) then
write (iout,*) '#OVERLAPing residues ',ioverlap_last
- write (iout,'(18i5)') (ioverlap(k),k=1,ioverlap_last)
+ write (iout,'(15i6)') (ioverlap(k),k=1,ioverlap_last)
had_overlaps=.true.
endif
maxsi=1000
- do k=1,1000
+ do k=1,maxit_corr
if (ioverlap_last.eq.0) exit
do ires=1,ioverlap_last
i=ioverlap(ires)
iti=iabs(itype(i))
- if (iti.ne.10) then
+ if (iti.ne.10 .and. iti.lt.ntyp1) then
nsi=0
fail=.true.
do while (fail.and.nsi.le.maxsi)
if(fail) goto 999
endif
enddo
-
c write (iout,*) "before chaincuild overlap_sc_list: dc0",dc(:,0)
c call chainbuild_extconf
c write (iout,*) "after chaincuild overlap_sc_list: dc0",dc(:,0)
- call overlap_sc_list(ioverlap,ioverlap_last)
- write (iout,*) 'Overlaping residues ',ioverlap_last,
- & (ioverlap(j),j=1,ioverlap_last)
+ call overlap_sc_list(ioverlap,ioverlap_last,.false.)
+ write (iout,*)'#Overlaping residues @iter',k,":",ioverlap_last
+ write (iout,*)'Residue list:',(ioverlap(j),j=1,ioverlap_last)
enddo
- if (k.le.1000.and.ioverlap_last.eq.0) then
+ if (k.le.maxit_corr.and.ioverlap_last.eq.0) then
scfail=.false.
if (had_overlaps) then
write (iout,*) '#OVERLAPing all corrected after ',k,
else
scfail=.true.
write (iout,*) '#OVERLAPing NOT all corrected ',ioverlap_last
- write (iout,'(20i4)') (ioverlap(j),j=1,ioverlap_last)
+ write (iout,'(15i6)') (ioverlap(j),j=1,ioverlap_last)
endif
return
999 continue
- write (iout,'(a30,i5,a12,i4)')
+ write (iout,'(a30,i5,a12,i6)')
& '#OVERLAP FAIL in gen_side after',maxsi,
& 'iter for RES',i
scfail=.true.
return
end
- subroutine overlap_sc_list(ioverlap,ioverlap_last)
- implicit real*8 (a-h,o-z)
+ subroutine overlap_sc_list(ioverlap,ioverlap_last,lprn)
+ implicit none
include 'DIMENSIONS'
+#ifdef MPI
+ include "mpif.h"
+ include "COMMON.SETUP"
+ integer ierror
+ integer ioverlap_last_tab(0:max_fg_procs-1),
+ & ioverlap_all(maxres*max_fg_procs),displs(0:max_fg_procs-1)
+#endif
include 'COMMON.GEO'
include 'COMMON.LOCAL'
include 'COMMON.IOUNITS'
include 'COMMON.FFIELD'
include 'COMMON.VAR'
include 'COMMON.CALC'
- logical fail
+ integer ii,itypi,itypj,itypi1,ind,ikont
+ logical fail,lprn
integer ioverlap(maxres),ioverlap_last
- data redfac /0.5D0/
+ double precision redfac /0.5D0/
+ double precision rrij,rij_shift,sig0ij,xi,yi,zi,rcomp,sig
+ double precision dist
- write (iout,*) "overlap_sc_list"
+#ifdef MPI
+ if (nfgtasks.gt.1) then
+ if (fg_rank.eq.0)
+ & call MPI_Bcast(11,1,MPI_INTEGER,king,FG_COMM,IERROR)
+ call MPI_Bcast(c(1,1),6*nres,MPI_DOUBLE_PRECISION,king,FG_COMM,
+ & IERROR)
+ call MPI_Bcast(dc(1,0),6*(nres+1),MPI_DOUBLE_PRECISION,king,
+ & FG_COMM,IERROR)
+ call MPI_Bcast(dc_norm(1,0),6*(nres+1),MPI_DOUBLE_PRECISION,
+ & king,FG_COMM,IERROR)
+ endif
+#endif
+c write (iout,*) "overlap_sc_list"
c write(iout,*) "iatsc_s",iatsc_s," iatsc_e",iatsc_e
- write(iout,*) "nnt",nnt," nct",nct
+c write(iout,*) "nnt",nnt," nct",nct
ioverlap_last=0
C Check for SC-SC overlaps and mark residues
c print *,'>>overlap_sc nnt=',nnt,' nct=',nct
ind=0
+#ifdef DEBUG
+ write (iout,*) "FG proecssor",fg_rank," g_listscsc_start",
+ & g_listscsc_start," g_listscsc_end",g_listscsc_end
+ write (*,*) "FG proecssor",fg_rank," g_listscsc_start",
+ & g_listscsc_start," g_listscsc_end",g_listscsc_end
+#endif
c do i=iatsc_s,iatsc_e
- do i=nnt,nct
+ do ikont=g_listscsc_start,g_listscsc_end
+c write (*,*) "FG processor",fg_rank," loop begins ioverlap_last",
+c & ioverlap_last
+ i=newcontlisti(ikont)
+ j=newcontlistj(ikont)
+c do i=nnt,nct
+c write (*,*) "FG processor",fg_rank," loop begins ioverlap_last",
+c & ioverlap_last,"ikont i j",ikont,i,j
itypi=iabs(itype(i))
itypi1=iabs(itype(i+1))
if (itypi.eq.ntyp1) cycle
c
c do iint=1,nint_gr(i)
c do j=istart(i,iint),iend(i,iint)
- do j=i+1,nct
+c do j=i+1,nct
ind=ind+1
itypj=iabs(itype(j))
if (itypj.eq.ntyp1) cycle
c if ( rij_shift.le.0.0D0 ) then
if ( rij_shift/sig0ij.le.0.1D0 ) then
c write (iout,*) "overlap",i,j
- write (iout,'(a,i5,a,i5,a,f10.5,a,3f10.5)')
- & 'overlap SC-SC: i=',i,' j=',j,
- & ' dist=',dist(nres+i,nres+j),' rcomp=',
- & rcomp,1.0/rij,rij_shift
+ if (lprn) then
+ write (iout,'(a,i5,a,i5,a,f10.5,a,3f10.5)')
+ & 'overlap SC-SC: i=',i,' j=',j,
+ & ' dist=',dist(nres+i,nres+j),' rcomp=',
+ & rcomp,1.0/rij,rij_shift
+ write (*,'(a,i2,a,i5,a,i5,a,f10.5,a,3f10.5)')
+ & 'FG processor',fg_rank,' overlap SC-SC: i=',i,' j=',j,
+ & ' dist=',dist(nres+i,nres+j),' rcomp=',
+ & rcomp,1.0/rij,rij_shift
+ endif
ioverlap_last=ioverlap_last+1
ioverlap(ioverlap_last)=i
do k=1,ioverlap_last-1
do k=1,ioverlap_last-1
if (ioverlap(k).eq.j) ioverlap_last=ioverlap_last-1
enddo
+c write(*,*) "FG processor",fg_rank,i,j," ioverlap_last",
+c & ioverlap_last," ioverlap",(ioverlap(k),k=1,ioverlap_last)
endif
- enddo
+c enddo
c enddo
enddo
+#ifdef MPI
+#ifdef DEBUG
+ write (iout,*) "FG Processor",fg_rank," ioverlap_last",
+ & ioverlap_last," ioverlap",(ioverlap(i),i=1,ioverlap_last)
+ write (*,*) "FG Processor",fg_rank," ioverlap_last",ioverlap_last,
+ & " ioverlap",(ioverlap(i),i=1,ioverlap_last)
+ call flush(iout)
+#endif
+ if (nfgtasks.eq.1) return
+#ifdef DEBUG
+ write (iout,*) "Before MPI_Gather"
+ call flush(iout)
+#endif
+ call MPI_Gather(ioverlap_last,1,MPI_INTEGER,ioverlap_last_tab,
+ & 1,MPI_INTEGER,king,FG_COMM,IERROR)
+#ifdef DEBUG
+ write (iout,*) "After MPI_Gather"
+ call flush(iout)
+#endif
+#ifdef DEBUG
+ if (myrank.eq.king)
+ & write (iout,*) "FG Processor",fg_rank,"ioverlap_last_tab",
+ & (ioverlap_last_tab(i),i=0,nfgtasks-1)
+ call flush(iout)
+#endif
+ displs(0)=0
+ do i=1,nfgtasks-1
+ displs(i)=displs(i-1)+ioverlap_last_tab(i-1)
+ enddo
+ call MPI_Gatherv(ioverlap,ioverlap_last,MPI_INTEGER,
+ & ioverlap_all,ioverlap_last_tab,displs,MPI_INTEGER,king,
+ & FG_COMM,IERROR)
+#ifdef DEBUG
+ write (iout,*) "After Gatherv"
+ call flush(iout)
+#endif
+ if (fg_rank.gt.0) return
+ ioverlap_last=0
+ do i=0,nfgtasks-1
+ ioverlap_last=ioverlap_last+ioverlap_last_tab(i)
+ enddo
+#ifdef DEBUG
+ write (iout,*) "ioverlap_last",ioverlap_last," ioverlap_last",
+ & (ioverlap_all(i),i=1,ioverlap_last)
+ call flush(iout)
+#endif
+ ii=0
+ do i=1,ioverlap_last
+ ioverlap(ii+1)=ioverlap_all(i)
+ do j=ii,1,-1
+ if (ioverlap(ii+1).eq.ioverlap(j)) goto 11
+ enddo
+ ii=ii+1
+ 11 continue
+ enddo
+ ioverlap_last=ii
+#ifdef DEBUG
+ write (iout,*) "After summing: ioverlap_last",ioverlap_last,
+ & " ioverlap",(ioverlap(i),i=1,ioverlap_last)
+ call flush(iout)
+#endif
+#endif
return
end
projects / unres.git / blobdiff