write (iout,'(20i4)') (itype(i),i=1,nres)
do i=1,nres-1
#ifdef PROCOR
- if (itype(i).eq.21 .or. itype(i+1).eq.21) then
+ if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) then
#else
- if (itype(i).eq.21) then
+ if (itype(i).eq.ntyp1) then
#endif
itel(i)=0
#ifdef PROCOR
- else if (itype(i+1).ne.20) then
+ else if (iabs(itype(i+1)).ne.20) then
#else
- else if (itype(i).ne.20) then
+ else if (iabs(itype(i)).ne.20) then
#endif
itel(i)=1
else
nnt=1
nct=nres
- if (itype(1).eq.21) nnt=2
- if (itype(nres).eq.21) nct=nct-1
+ if (itype(1).eq.ntyp1) nnt=2
+ if (itype(nres).eq.ntyp1) nct=nct-1
write(iout,*) 'NNT=',NNT,' NCT=',NCT
c Read distance restraints
if (constr_dist.gt.0) then
+ if (refstr) call read_ref_structure(*11)
call read_dist_constr
call hpb_partition
endif
endif
write (iout,'(a)')
return
+ 11 stop "Error reading reference structure"
end
c-----------------------------------------------------------------------------
logical function seq_comp(itypea,itypeb,length)
enddo
endif
endif
+ if (ns.gt.0.and.dyn_ss) then
+C /06/28/2013 Adasko:ns is number of Cysteins bonded also called half of
+C the bond
+ do i=nss+1,nhpb
+C /06/28/2013 Adasko: nss number of full SS bonds
+ ihpb(i-nss)=ihpb(i)
+ jhpb(i-nss)=jhpb(i)
+ forcon(i-nss)=forcon(i)
+ dhpb(i-nss)=dhpb(i)
+ enddo
+ nhpb=nhpb-nss
+ nss=0
+ call hpb_partition
+ do i=1,ns
+ dyn_ss_mask(iss(i))=.true.
+C /06/28/2013 Adasko: dyn_ss_mask which Cysteins can form disulfidebond
+c write(iout,*) i,iss(i),dyn_ss_mask(iss(i)),"ATU"
+ enddo
+ endif
return
end
c------------------------------------------------------------------------------