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overlap only master FGPROCS>1
[unres.git]
/
source
/
unres
/
src_MD
/
gen_rand_conf.F
diff --git
a/source/unres/src_MD/gen_rand_conf.F
b/source/unres/src_MD/gen_rand_conf.F
index
6cc31ba
..
ad1269a
100644
(file)
--- a/
source/unres/src_MD/gen_rand_conf.F
+++ b/
source/unres/src_MD/gen_rand_conf.F
@@
-838,7
+838,8
@@
c & (ioverlap(j),j=1,ioverlap_last)
C Check for SC-SC overlaps and mark residues
c print *,'>>overlap_sc nnt=',nnt,' nct=',nct
ind=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-1
itypi=itype(i)
itypi1=itype(i+1)
xi=c(1,nres+i)
itypi=itype(i)
itypi1=itype(i+1)
xi=c(1,nres+i)
@@
-849,8
+850,9
@@
c print *,'>>overlap_sc nnt=',nnt,' nct=',nct
dzi=dc_norm(3,nres+i)
dsci_inv=dsc_inv(itypi)
c
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+2,nct
ind=ind+1
itypj=itype(j)
dscj_inv=dsc_inv(itypj)
ind=ind+1
itypj=itype(j)
dscj_inv=dsc_inv(itypj)
@@
-904,7
+906,7
@@
cd & rcomp,1.0/rij,rij_shift
enddo
endif
enddo
enddo
endif
enddo
- enddo
+c enddo
enddo
return
end
enddo
return
end