ctest ref ene

diff --git a/ctest/prota_unres_energy_check_mult.sh b/ctest/prota_unres_energy_check_mult.sh
index b3c12bd..20f16a8 100644 (file)
--- a/ctest/prota_unres_energy_check_mult.sh
+++ b/ctest/prota_unres_energy_check_mult.sh
@@ -1,6 +1,6 @@
 #!/bin/bash
 #
-# Writen by Dawid Jagieła and Adam Sieradzan
+# Writen by Dawid Jagie?a and Adam Sieradzan
 # and Cezary Czaplewski
 #
 #
@@ -154,7 +154,7 @@ elif [ "$1" == "1DKZcut-lang" ]; then
 
 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}'`
@@ -167,7 +167,7 @@ elif [ "$1" == "1DKZcut-min" ]; then
 
 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