regular checkin of logfile

[physik/posic.git] / calc_delta_e

diff --git a/calc_delta_e b/calc_delta_e
index 9c5ecda..455ce57 100755 (executable)
--- a/calc_delta_e
+++ b/calc_delta_e
@@ -1,9 +1,9 @@
 #!/bin/bash
 
-e0=`grep ^0 $1/energy | awk '{ print $4 }'`
+file=`ls $1/atomic_conf_* | tail -1`
+atom_cnt=`grep '# \[P\]' $file | awk '{ print $3 }'`
+e0=`awk 'NR==2' $1/energy | awk '{ print $4 }'`
 e1=`tail -n 1 $1/energy | awk '{ print $4 }'`
-ev=`grep ^19.000 $1/energy | awk '{ print $4 }'`
-en=`grep ^20.000 $1/energy | awk '{ print $4 }'`
 
-echo "$e0 $e1 $2 $ev $en" | \
-       awk '{ print $5*($3+1)-$4*$3-($2*($3+1)-$1*$3) " eV" }'
+echo "$e0 $e1 $atom_cnt" | \
+       awk '{ print ($2-$1)*$3" eV" }'