X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=files%2Fpbs8.csh;h=82e7143c76f3a9df60811fb1c343a5123509a3f0;hb=18720bfd2db199afb2ebf034b3206fc07f16c1ad;hp=32055cad4c00a65dd77bbb4e4a474b7470f676ab;hpb=6776e7c469a38ab58676c9dda3b17d1971d90e0b;p=django_unres.git

diff --git a/files/pbs8.csh b/files/pbs8.csh
index 32055ca..82e7143 100755
--- a/files/pbs8.csh
+++ b/files/pbs8.csh
@@ -45,9 +45,16 @@ $MPIRUN -machinefile $PBS_NODEFILE -np 2 $WHAM_BIN
 
 #test images
 setenv line `awk '{}END{print int(NR*0.2)}' file_GB000.stat`
-tail -q -n +$line file_GB*.stat >remd_all.stat
+
+if ( `grep -c pdbref file.inp` ) then
+ tail -q -n +$line file_GB*.stat |  awk '{if ( NF == 14 ) print}' >remd_all.stat
+ cat file_GB*.stat |  awk '{if ( NF == 14 ) print}' > remd_all0.stat
+else
+ tail -q -n +$line file_GB*.stat |  awk '{if ( NF == 10 ) print}' >remd_all.stat
+ cat file_GB*.stat |awk '{if ( NF == 10 ) print}' > remd_all0.stat
+endif
 ../files/matplotlib_hist.py $temperatures
-rm remd_all.stat
+rm remd_all.stat remd_all0.stat
 
 #CLUSTER WHAM
 setenv INPUT file_cluster
@@ -63,7 +70,33 @@ $MPIRUN -machinefile $PBS_NODEFILE -np 2 $CLUSTER_WHAM_BIN
 ln -s file_wham_T*K_ave.pdb ave
 ../files/cluster2allatom.sh ave
 rm ave
+
+#amber min refinement
+foreach i (`seq 1 5`)
+../files/refine.sh MODEL$i.pdb $ssbond
+end
+
 /users2/local/pymol_1.6/pymol -c ../files/model.pml
 
+awk '{printf "%s%s%s\n",substr($0,0,21)," ",substr($0,23)}' plik.pdb > tmp.pdb
+/users2/local/mmtsb/perl/convpdb.pl -renumber 1 -out generic tmp.pdb > plik1.pdb
+rm tmp.pdb
+
+/users2/local/bin/tmscore MODEL1.pdb plik1.pdb > tmscore1.out
+/users2/local/bin/tmscore MODEL2.pdb plik1.pdb > tmscore2.out
+/users2/local/bin/tmscore MODEL3.pdb plik1.pdb > tmscore3.out
+/users2/local/bin/tmscore MODEL4.pdb plik1.pdb > tmscore4.out
+/users2/local/bin/tmscore MODEL5.pdb plik1.pdb > tmscore5.out
+rm plik1.pdb
+
+if (-e saxs.data) then
+awk -f ../files/saxs_dist.awk MODEL1.pdb > MODEL1_saxs.data
+awk -f ../files/saxs_dist.awk MODEL2.pdb > MODEL2_saxs.data
+awk -f ../files/saxs_dist.awk MODEL3.pdb > MODEL3_saxs.data
+awk -f ../files/saxs_dist.awk MODEL4.pdb > MODEL4_saxs.data
+awk -f ../files/saxs_dist.awk MODEL5.pdb > MODEL5_saxs.data
+../files/plot_saxs.py
+endif
+
 #END
 touch finished