X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=files%2Fpbs8_newct-9p.csh;h=10d70d51fa63ba7bbb94835e33001efbb5bbd4de;hb=3fdf5468c153fa235f9e778a46cc2cd647555018;hp=49083e0698a5b135c2969a731892d14892a6ca85;hpb=09ac4e3f826a0db6a950fe125bbea6c5286fbe27;p=django_unres.git

diff --git a/files/pbs8_newct-9p.csh b/files/pbs8_newct-9p.csh
index 49083e0..10d70d5 100755
--- a/files/pbs8_newct-9p.csh
+++ b/files/pbs8_newct-9p.csh
@@ -98,6 +98,16 @@ if ( `grep -c pdbref file.inp` ) then
  awk '{printf "%s%s%s\n",substr($0,0,21)," ",substr($0,23)}' plik.pdb > tmp.pdb
  if ( -f "plik1ter.pdb" ) then
   grep -v TER plik1ter.pdb | awk '{printf "%s%s%s\n",substr($0,0,21)," ",substr($0,23)}' > tmp.pdb
+  /users2/local/mmtsb/perl/convpdb.pl -setchain A -renumber 1 -out generic_noh plik.pdb |grep ATOM > plik1chain.pdb
+  /users2/local/mmtsb/perl/convpdb.pl -setchain B -renumber 1 -out generic_noh plik2.pdb |grep ATOM >> plik1chain.pdb  
+  foreach i (`seq 1 5`)
+    sed /TER/q MODEL$i.pdb_ > tmp1.pdb
+    /users2/local/mmtsb/perl/convpdb.pl -setchain A -renumber 1 -out generic_noh tmp1.pdb |grep ATOM > MODEL${i}chain.pdb    
+    sed '0,/TER/d' MODEL$i.pdb_ > tmp2.pdb
+    /users2/local/mmtsb/perl/convpdb.pl -setchain B -renumber 1 -out generic_noh tmp2.pdb |grep ATOM >> MODEL${i}chain.pdb    
+    rm tmp1.pdb tmp2.pdb MODEL$i.pdb_
+    ../files/DockQ.py MODEL${i}chain.pdb plik1chain.pdb > dockq_$i.out
+  end
  endif
  /users2/local/mmtsb/perl/convpdb.pl -renumber 1 -out generic tmp.pdb > plik1.pdb
  rm tmp.pdb