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dfa & multichain cluster
[unres.git]
/
source
/
unres
/
src-HCD-5D
/
gen_rand_conf.F
diff --git
a/source/unres/src-HCD-5D/gen_rand_conf.F
b/source/unres/src-HCD-5D/gen_rand_conf.F
index
9f5567d
..
ea009b6
100644
(file)
--- a/
source/unres/src-HCD-5D/gen_rand_conf.F
+++ b/
source/unres/src-HCD-5D/gen_rand_conf.F
@@
-144,6
+144,7
@@
C Check for SC-SC overlaps.
cd print *,'nnt=',nnt,' nct=',nct
do j=nnt,i-1
itj=iabs(itype(j))
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
if (j.lt.i-1 .or. ipot.ne.4) then
rcomp=sigmaii(iti,itj)
else
@@
-798,13
+799,16
@@
c overlapping residues left, or false otherwise (success)
fail=.true.
do while (fail.and.nsi.le.maxsi)
call gen_side(iti,theta(i+1),alph(i),omeg(i),fail)
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
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)
write (iout,*) 'Overlaping residues ',ioverlap_last,
& (ioverlap(j),j=1,ioverlap_last)
call overlap_sc_list(ioverlap,ioverlap_last)
write (iout,*) 'Overlaping residues ',ioverlap_last,
& (ioverlap(j),j=1,ioverlap_last)