X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Fwham%2Fsrc%2Fmolread_zs.F;fp=source%2Fwham%2Fsrc%2Fmolread_zs.F;h=6e0727f39d04bcad3dc9928e3de49ea3a7686f43;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hp=431680df45ddbd689bd5060d605f932c11e881ed;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30;p=unres.git

diff --git a/source/wham/src/molread_zs.F b/source/wham/src/molread_zs.F
index 431680d..6e0727f 100644
--- a/source/wham/src/molread_zs.F
+++ b/source/wham/src/molread_zs.F
@@ -204,6 +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------------------------------------------------------------------------------