#!/bin/bash
#
-# Writen by Dawid Jagieła and Adam Sieradzan
+# Writen by Dawid Jagie?a and Adam Sieradzan
# and Cezary Czaplewski
#
#
./matplotlib_plot.py $file_stat
echo "<DartMeasurementFile name=\"Energy $1\" type=\"image/png\">`pwd`/${file_stat}_ene.png</DartMeasurementFile>"
- if [ `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a>5.0"|bc -l` != "0" ]; then
- echo 'difference ' `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a"|bc -l` "from reference ave etot ${refe} greater than 5.0"
+ if [ `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a>6.0"|bc -l` != "0" ]; then
+ echo 'difference ' `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a"|bc -l` "from reference ave etot ${refe} greater than 6.0"
exit 1
elif [ `echo "a=${array[1]};a>0.40"|bc -l` != "0" ]; then
echo 'standard deviation greater than 0.40'
elif [ "$1" == "1DKZcut-min" ]; then
extremediff="10.0" # extreme energy difference, comething went terribly wrong
- expectenergy="338.4051" # - expected total energy
+ expectenergy="323.6931" # - expected total energy
cutoffdiff="8.0" # energy cutoff variation - more then this rises warning
sumsl_return=`grep SUMSL $file|awk '{print $4}'`
elif [ "$1" == "1DKZcut-ene" ]; then
extremediff="10000.0" # extreme energy difference, comething went terribly wrong
- expectenergy="-443.2887" # - expected total energy
+ expectenergy="-443.2674" # - expected total energy
cutoffdiff="0.01" # energy cutoff variation - more then this rises warning
elif [ "$1" == "1DKZcut-micro" ]; then
elif [ "$1" == "1ei0_min" ]; then
extremediff="20.0" # extreme energy difference, comething went terribly wrong
- expectenergy="141.9976" # - expected total energy
+ expectenergy="148.5862" # - expected total energy
cutoffdiff="10.0" # energy cutoff variation - more then this rises warning
- refe="134.706"
+ refe="127.044"
startene=`grep ETOT $file|head -1| awk '{print $2*1.0}'`
echo "initial energy=${startene} reference=${refe}"
if [ `echo "a=${startene}-(${refe});if(0>a)a*=-1;a>0.01"|bc -l` != "0" ]; then
ene=`grep ETOT $file|head -1| awk '{print $2*1.0}'`
hene=`grep H_CONS $file|head -1| awk '{print $2*1.0}'`
- ene_ref=3124.347
+ ene_ref=3124.502
hene_ref=1872.981
echo "ETOT= " ${ene} " reference= " ${ene_ref}