ctest plot UNRES_M_MD_microcanonical

diff --git a/ctest/matplotlib_plot.py b/ctest/matplotlib_plot.py
new file mode 100755 (executable)
index 0000000..adfd186
--- /dev/null
+++ b/ctest/matplotlib_plot.py
@@ -0,0 +1,16 @@
+#! /usr/bin/env python2
+
+import matplotlib
+#matplotlib.use('GTK')
+matplotlib.use('Agg')
+import matplotlib.pyplot as plt
+import numpy as np
+import sys
+
+x,y= np.loadtxt(sys.argv[1],usecols=(0,4),skiprows=1,unpack=True)
+
+plt.plot(x,y,'-',c='red')
+plt.ylabel('total energy')
+plt.xlabel('step')
+
+plt.savefig(sys.argv[1]+'_ene.png')

diff --git a/ctest/prota_unres_energy_check_mult.sh b/ctest/prota_unres_energy_check_mult.sh
index efe6d4c..857305a 100644 (file)
--- a/ctest/prota_unres_energy_check_mult.sh
+++ b/ctest/prota_unres_energy_check_mult.sh
@@ -62,6 +62,10 @@ elif [ "$1" == "1l2y_micro" ]; then
  array=(${stat// / })
  echo 'average total energy ' ${array[0]}
  echo 'standard deviation ' ${array[1]}
+
+ ./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"
   exit 1

diff --git a/source/unres/src_MD-M-SAXS-homology/CMakeLists.txt b/source/unres/src_MD-M-SAXS-homology/CMakeLists.txt
index c2c1129..f8d78b2 100644 (file)
--- a/source/unres/src_MD-M-SAXS-homology/CMakeLists.txt
+++ b/source/unres/src_MD-M-SAXS-homology/CMakeLists.txt
@@ -617,6 +617,11 @@ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 )
 
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_plot.py
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} 
+        FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )