character*8 diagmeth(0:3) /'Library','EVVRSP','Givens','Jacobi'/
character*80 ucase
character*320 controlcard
+ external random_init
nglob_csa=0
eglob_csa=1d99
if (constr_dist.gt.0) call read_dist_constr
write (iout,*) "After read_dist_constr nhpb",nhpb
if ((AFMlog.gt.0).or.(selfguide.gt.0)) call read_afminp
- call NMRpeak_partition
if(me.eq.king.or..not.out1file)
& write (iout,*) 'Contact order:',co
if (pdbref) then
if (nhpb.gt.0) call hpb_partition
+ if (peak.gt.0) call NMRpeak_partition
c write (iout,*) "After read_dist_constr nhpb",nhpb
c call flush(iout)
if (indpdb.eq.0 .and. modecalc.ne.2 .and. modecalc.ne.4
call reada(controlcard,"HOMOL_SCD",waga_d,1.0d0) ! new
call reada(controlcard,'DIST_CUT',dist_cut,5.0d0) ! for diff ways of calc sigma
call reada(controlcard,'DIST2_CUT',dist2_cut,9999.0d0)
+ dist1cut=(index(controlcard,'DIST1CUT').gt.0)
call readi(controlcard,"HOMOL_NSET",homol_nset,1)
read2sigma=(index(controlcard,'READ2SIGMA').gt.0)
start_from_model=(index(controlcard,'START_FROM_MODELS').gt.0)
distal=dsqrt(x12*x12+y12*y12+z12*z12)
c write (iout,*) k,i,j,distal,dist2_cut
+ if (dist1cut .and. k.gt.1) then
+ ii=ii+1
+ if (l_homo(1,ii)) then
+ ii_in_use(ii)=1
+ l_homo(k,ii)=.true.
+ ires_homo(ii)=i
+ jres_homo(ii)=j
+ odl(k,ii)=distal
+ sigma_odl(k,ii)=sigma_odl(1,ii)
+ else
+ l_homo(k,ii)=.false.
+ endif
+ else
if (idomain(k,i).eq.idomain(k,j).and.idomain(k,i).ne.0
& .and. distal.le.dist2_cut ) then
ii=ii+1
l_homo(k,ii)=.false.
endif
+ endif
enddo
enddo
lim_odl=ii