unres paper list update

[django_unres.git] / files / pbs_md.csh

diff --git a/files/pbs_md.csh b/files/pbs_md.csh
index 00e3840..bdf9161 100755 (executable)
--- a/files/pbs_md.csh
+++ b/files/pbs_md.csh
@@ -33,19 +33,38 @@ setenv OUT1FILE YES
 
 $MPIRUN -machinefile $PBS_NODEFILE -np $NPROCS $UNRES_BIN
 
+if ( `grep -c pdbref file.inp` ) then
+ awk '{if ( NF == 14 ) print}' file_GB000.stat > md.stat
+else
+ awk '{if ( NF == 10 ) print}' file_GB000.stat > md.stat
+endif
+
 ../files/matplotlib_fit_hist.py $dimen3
+rm md.stat
 
 if ( -f "file_MD000.pdb" ) then
  mkdir tmp
  /users2/local/pymol_1.6/pymol -c ../files/movie.pml
  ffmpeg2theora tmp/aa%4d.png -o md.ogv
- rm -rf tmp
+ if ( `grep -c pdbstart file.inp` ) then
+  /users2/local/pymol_1.6/pymol -c ../files/overlap.pml
+  ../files/fluct_plot.py intra_fit.pdb > fluctuations.txt
+  /users2/local/pymol_1.6/pymol -c -r ../files/fluct.py
+  rm -f intra_fit.pdb
+ endif
+ rm -rf tmp 
 else
  /users2/czarek/UNRES/git3_tmp/build/bin/xdrf2pdb-mult one file.seq file_MD000.cx
  mkdir tmp
  /users2/local/pymol_1.6/pymol -c ../files/movie.pml
  ffmpeg2theora tmp/aa%4d.png -o md.ogv
- rm -rf tmp file_MD000.pdb
+ if ( `grep -c pdbstart file.inp` ) then 
+  /users2/local/pymol_1.6/pymol -c ../files/overlap.pml
+  ../files/fluct_plot.py intra_fit.pdb > fluctuations.txt
+  /users2/local/pymol_1.6/pymol -c -r ../files/fluct.py
+  rm -f intra_fit.pdb
+ endif
+ rm -rf tmp file_MD000.pdb 
 endif
 
 touch finished