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
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)
write (iout,*) 'Overlaping residues ',ioverlap_last,
& (ioverlap(j),j=1,ioverlap_last)