X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2Fgen_rand_conf.F;h=3e662cc57cb13858dce3313bb3742daf65a7d4af;hb=5836ecdab5a8b95f079bbf6e07374dee3fce8a26;hp=9ab248077b0a338a109bb17e049471e0898c809e;hpb=a05e8996b6fb955dc21aef7a85db21ee73d0a9d3;p=unres.git diff --git a/source/unres/src-HCD-5D/gen_rand_conf.F b/source/unres/src-HCD-5D/gen_rand_conf.F index 9ab2480..3e662cc 100644 --- a/source/unres/src-HCD-5D/gen_rand_conf.F +++ b/source/unres/src-HCD-5D/gen_rand_conf.F @@ -804,8 +804,8 @@ c overlapping residues left, or false otherwise (success) call chainbuild_extconf 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 @@ -845,6 +845,7 @@ c & (ioverlap(j),j=1,ioverlap_last) integer ioverlap(maxres),ioverlap_last data redfac /0.5D0/ + write (iout,*) "overlap_sc_list" ioverlap_last=0 C Check for SC-SC overlaps and mark residues c print *,'>>overlap_sc nnt=',nnt,' nct=',nct @@ -901,11 +902,11 @@ c & ,rcomp ct if ( 1.0/rij .lt. redfac*rcomp .or. ct & rij_shift.le.0.0D0 ) then +c write (iout,'(a,i3,a,i3,a,f10.5,a,3f10.5)') +c & 'overlap SC-SC: i=',i,' j=',j, +c & ' dist=',dist(nres+i,nres+j),' rcomp=', +c & rcomp,1.0/rij,rij_shift 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