X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=files%2Fpbs8.csh;h=31d7fb91ff20c45d878c8efeba9a6bcc8684b3cc;hb=53f1728daa2b4d8d67349c048822ccd04e819d48;hp=b672bb16bb5696394bac8004354571a984425772;hpb=591ac48194b207c02ffd7cda59c1c9709a114498;p=django_unres.git

diff --git a/files/pbs8.csh b/files/pbs8.csh
index b672bb1..31d7fb9 100755
--- a/files/pbs8.csh
+++ b/files/pbs8.csh
@@ -1,4 +1,4 @@
-#PBS -N test
+#PBS -N test_server
 #PBS -q nowy
 #PBS -l nodes=4:ppn=4
 
@@ -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 +70,19 @@ $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
+end
+
 /users2/local/pymol_1.6/pymol -c ../files/model.pml
 
+/users2/local/bin/tmscore MODEL1.pdb plik.pdb > tmscore1.out
+/users2/local/bin/tmscore MODEL2.pdb plik.pdb > tmscore2.out
+/users2/local/bin/tmscore MODEL3.pdb plik.pdb > tmscore3.out
+/users2/local/bin/tmscore MODEL4.pdb plik.pdb > tmscore4.out
+/users2/local/bin/tmscore MODEL5.pdb plik.pdb > tmscore5.out
+
 #END
 touch finished