subroutine gen_rand_conf(nstart,*)
C Generate random conformation or chain cut and regrowth.
- implicit real*8 (a-h,o-z)
+ implicit none
include 'DIMENSIONS'
include 'COMMON.CHAIN'
include 'COMMON.LOCAL'
include 'COMMON.GEO'
include 'COMMON.CONTROL'
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
cd print *,' CG Processor',me,' maxgen=',maxgen
maxsi=100
cd write (iout,*) 'Gen_Rand_conf: nstart=',nstart
end
c-------------------------------------------------------------------------
logical function overlap(i)
- implicit real*8 (a-h,o-z)
+ implicit none
include 'DIMENSIONS'
include 'COMMON.CHAIN'
include 'COMMON.INTERACT'
include 'COMMON.FFIELD'
- data redfac /0.5D0/
+ double precision redfac /0.5D0/
+ integer i,j,k,iti,itj,iteli,itelj
+ double precision rcomp
+ double precision dist
overlap=.false.
iti=iabs(itype(i))
if (iti.gt.ntyp) return
cd print *,'nnt=',nnt,' nct=',nct
do j=nnt,i-1
itj=iabs(itype(j))
+ if (itj.eq.ntyp1) cycle
if (j.lt.i-1 .or. ipot.ne.4) then
rcomp=sigmaii(iti,itj)
else
double precision eig_limit /1.0D-8/
double precision Big /10.0D0/
double precision vec(3,3)
- logical lprint,fail,lcheck
+ logical lprint,fail,lcheck,lprn /.false./
lcheck=.false.
lprint=.false.
fail=.false.
endif
if (box(1,2).lt.-MaxBoxLen .or. box(2,2).gt.MaxBoxLen) then
#ifdef MPI
+ if (lprn) then
write (iout,'(a,i4,a)') 'CG Processor:',me,': bad sampling box.'
write (*,'(a,i4,a)') 'CG Processor:',me,': bad sampling box.'
+ endif
#else
-c write (iout,'(a)') 'Bad sampling box.'
+ if (lprn) write (iout,'(a)') 'Bad sampling box.'
#endif
fail=.true.
return
call overlap_sc_list(ioverlap,ioverlap_last)
if (ioverlap_last.gt.0) then
write (iout,*) '#OVERLAPing residues ',ioverlap_last
- write (iout,'(20i4)') (ioverlap(k),k=1,ioverlap_last)
+ write (iout,'(18i5)') (ioverlap(k),k=1,ioverlap_last)
had_overlaps=.true.
endif
fail=.true.
do while (fail.and.nsi.le.maxsi)
call gen_side(iti,theta(i+1),alph(i),omeg(i),fail)
+ call sc_coord_rebuild(i)
nsi=nsi+1
enddo
if(fail) goto 999
endif
enddo
- call chainbuild_extconf
+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)
-c write (iout,*) 'Overlaping residues ',ioverlap_last,
-c & (ioverlap(j),j=1,ioverlap_last)
+ write (iout,*) 'Overlaping residues ',ioverlap_last,
+ & (ioverlap(j),j=1,ioverlap_last)
enddo
if (k.le.1000.and.ioverlap_last.eq.0) then
integer ioverlap(maxres),ioverlap_last
data redfac /0.5D0/
+ write (iout,*) "overlap_sc_list"
+c write(iout,*) "iatsc_s",iatsc_s," iatsc_e",iatsc_e
+ 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
- do i=iatsc_s,iatsc_e
+c do i=iatsc_s,iatsc_e
+ do i=nnt,nct
itypi=iabs(itype(i))
itypi1=iabs(itype(i+1))
if (itypi.eq.ntyp1) cycle
dzi=dc_norm(3,nres+i)
dsci_inv=dsc_inv(itypi)
c
- do iint=1,nint_gr(i)
- do j=istart(i,iint),iend(i,iint)
+c do iint=1,nint_gr(i)
+c do j=istart(i,iint),iend(i,iint)
+ do j=i+1,nct
ind=ind+1
itypj=iabs(itype(j))
if (itypj.eq.ntyp1) cycle
-c write (iout,*) "i,j",i,j," itypi,itypj",itypi,itypj
+c write (iout,*) "i,j",i,j," itypi,itypj",itypi,itypj
dscj_inv=dsc_inv(itypj)
sig0ij=sigma(itypi,itypj)
chi1=chi(itypi,itypj)
alf1=alp(itypi)
alf2=alp(itypj)
alf12=0.5D0*(alf1+alf2)
- if (j.gt.i+1) then
- rcomp=sigmaii(itypi,itypj)
- else
- rcomp=sigma(itypi,itypj)
- endif
-c print '(2(a3,2i3),a3,2f10.5)',
-c & ' i=',i,iti,' j=',j,itj,' d=',dist(nres+i,nres+j)
+ if (j.gt.i+1) then
+ rcomp=sigmaii(itypi,itypj)
+ else
+ rcomp=sigma(itypi,itypj)
+ endif
+c write (iout,'(2(a3,2i5),a3,2f10.5)'),
+c & ' i=',i,itypi,' j=',j,itypj,' d=',dist(nres+i,nres+j)
c & ,rcomp
xj=c(1,nres+j)-xi
yj=c(2,nres+j)-yi
rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
rij=dsqrt(rrij)
call sc_angular
+c write (iout,*) "dxj",dxj," dyj",dyj," dzj",dzj
+c write (iout,*) "erij",erij
+c write (iout,*) "om1",om1," om2",om2," om12",om12,
+c & " faceps1",faceps1," eps1",eps1
+c write (iout,*) "sigsq",sigsq
sigsq=1.0D0/sigsq
sig=sig0ij*dsqrt(sigsq)
rij_shift=1.0D0/rij-sig+sig0ij
-
-ct if ( 1.0/rij .lt. redfac*rcomp .or.
-ct & rij_shift.le.0.0D0 ) then
- if ( rij_shift.le.0.0D0 ) then
-cd write (iout,'(a,i3,a,i3,a,f10.5,a,3f10.5)')
-cd & 'overlap SC-SC: i=',i,' j=',j,
-cd & ' dist=',dist(nres+i,nres+j),' rcomp=',
-cd & rcomp,1.0/rij,rij_shift
- ioverlap_last=ioverlap_last+1
- ioverlap(ioverlap_last)=i
- do k=1,ioverlap_last-1
- if (ioverlap(k).eq.i) ioverlap_last=ioverlap_last-1
+c write (iout,*) "rij",1.0d0/rij," rij_shift",rij_shift,
+c & " sig",sig," sig0ij",sig0ij
+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
+ ioverlap_last=ioverlap_last+1
+ ioverlap(ioverlap_last)=i
+ do k=1,ioverlap_last-1
+ if (ioverlap(k).eq.i) ioverlap_last=ioverlap_last-1
+ enddo
+ ioverlap_last=ioverlap_last+1
+ ioverlap(ioverlap_last)=j
+ do k=1,ioverlap_last-1
+ if (ioverlap(k).eq.j) ioverlap_last=ioverlap_last-1
+ enddo
+ endif
enddo
- ioverlap_last=ioverlap_last+1
- ioverlap(ioverlap_last)=j
- do k=1,ioverlap_last-1
- if (ioverlap(k).eq.j) ioverlap_last=ioverlap_last-1
- enddo
- endif
- enddo
- enddo
+c enddo
enddo
return
end
projects / unres.git / blobdiff