comment fixes

Author: Jacklaw441

examples/flex-EFP/Scripts/make_AAs.py

@@ -12,21 +12,21 @@
 import numpy as np
 import sys
 
-efp_g96='efp_pair53004.g96'
-#efp_g96=sys.argv[1]
+#efp_g96='efp_pair53004.g96'
+efp_g96=sys.argv[1]
 with open(efp_g96, 'r') as inp:
     f0 = inp.readlines()
 
-full_g96='confout_pair53004.g96'
-#full_g96=sys.argv[2]
+#full_g96='confout_pair53004.g96'
+full_g96=sys.argv[2]
 with open(full_g96, 'r') as g96:
     g0 = g96.readlines()
 
-settings_file='2user_defined.txt'
-#settings_file=sys.argv[3]
+#settings_file='2user_defined.txt'
+settings_file=sys.argv[3]
 
-topol_file='edit_topol.itp'
-#topol_file=sys.argv[4]
+#topol_file='edit_topol.itp'
+topol_file=sys.argv[4]
 
 # Data and parameters
 

examples/flex-EFP/Scripts/make_bcls.py

@@ -9,10 +9,11 @@
 """
 
 import numpy as np
+import sys
 
 #site='359'
-#g96_file=sys.argv[1]
-g96_file='efp_pair53004.g96'
+g96_file=sys.argv[1]
+#g96_file='efp_pair53004.g96'
 #site=sys.argv[2]
 
 tailside='C6'