X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2Fmolread_zs.F;fp=source%2Fwham%2Fsrc%2Fmolread_zs.F;h=e97051db9280460d94fd7b56d40bb931f17f69e4;hb=462b4b0ab826c82da8fbe9e4425f5329306b1952;hp=2726f174bf6b80bdf63531fa597e4e3936526753;hpb=573519d92765e09af5d748a8ac827a9aa2ef0a57;p=unres.git

diff --git a/source/wham/src/molread_zs.F b/source/wham/src/molread_zs.F
index 2726f17..e97051d 100644
--- a/source/wham/src/molread_zs.F
+++ b/source/wham/src/molread_zs.F
@@ -96,6 +96,7 @@ C Convert sequence to numeric code
       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
@@ -119,6 +120,7 @@ c Read distance restraints
       endif
       write (iout,'(a)')
       return
+   11 stop "Error reading reference structure"
       end
 c-----------------------------------------------------------------------------
       logical function seq_comp(itypea,itypeb,length)
@@ -202,6 +204,25 @@ C bridging residues.
         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------------------------------------------------------------------------------