Consistency in naming

dsvatunek · Mar 1, 2019 · fcdd500 · fcdd500
1 parent 3f301b5
commit fcdd500
Show file tree

Hide file tree

Showing 2 changed files with 3 additions and 3 deletions.
diff --git a/DIAS_analysis.py b/DIAS_analysis.py
@@ -66,7 +66,7 @@ def getDihedral(p0, p1, p2, p3):
 
 def create_analysis_file(settings):
 
-	analysis_file = open(settings.name+'_DIA.txt', 'w')
+	analysis_file = open(settings.name+'_DIAS.txt', 'w')
 	analysis_file.write('{0:<15}'.format('Step'))
 
 	try:
@@ -173,7 +173,7 @@ def create_analysis_file(settings):
 	return
 
 def analysis(settings, structures, x):
-	analysis_file = open(settings.name+'_DIA.txt', 'a')
+	analysis_file = open(settings.name+'_DIAS.txt', 'a')
 	irc_SCF = getSCF(settings.name+'_output/complex_{0:04d}.'.format(x+1)+settings.output_file_extension)
 	fragment1_SCF = getSCF(settings.name+'_output/'+settings.frag1name+'_{0:04d}.'.format(x+1)+settings.output_file_extension)
 	fragment2_SCF = getSCF(settings.name+'_output/'+settings.frag2name+'_{0:04d}.'.format(x+1)+settings.output_file_extension)

diff --git a/DIAS_inputparser.py b/DIAS_inputparser.py
@@ -484,7 +484,7 @@ class settings:
 #------------GET JOBNAME
 	input_object.seek(0)
 	input_file = (line for line in input_object) # make generator
-	settings.name = "DIA"
+	settings.name = "DIAS"
 	for line in input_file:
 		if len(line.split()) > 1:
 			if line.split()[0].upper()+line.split()[1].upper() == "JOBNAME":