pierwsza proba merga devela do adasko

[unres.git] / source / wham / src / molread_zs.F

diff --git a/source/wham/src/molread_zs.F b/source/wham/src/molread_zs.F
index 2726f17..e97051d 100644 (file)
--- 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------------------------------------------------------------------------------