diff --git a/propka/molecular_container.py b/propka/molecular_container.py index 092989d..bd544b2 100644 --- a/propka/molecular_container.py +++ b/propka/molecular_container.py @@ -17,7 +17,11 @@ MAX_ITERATION = 4 class Molecular_container: - """Container for storing molecular contents of PDB files.""" + """Container for storing molecular contents of PDB files. + + TODO - this class name does not conform to PEP8 but has external use. + We should deprecate and change eventually. + """ def __init__(self, input_file, options=None): """Initialize molecular container. @@ -27,7 +31,7 @@ class Molecular_container: options: options object """ # printing out header before parsing input - propka.output.printHeader() + propka.output.print_header() # set up some values self.options = options self.input_file = input_file @@ -126,7 +130,7 @@ class Molecular_container: # find the average of the conformations self.average_of_conformations() # print out the conformation-average results - propka.output.printResult(self, 'AVR', self.version.parameters) + propka.output.print_result(self, 'AVR', self.version.parameters) def average_of_conformations(self): """Generate an average of conformations.""" @@ -179,7 +183,7 @@ class Molecular_container: and len(self.version.parameters.output_file_tag) > 0: filename = os.path.join('%s_%s.pka' % (self.name, self.version.parameters.output_file_tag)) - propka.output.writePKA(self, self.version.parameters, filename=filename, + propka.output.write_pka(self, self.version.parameters, filename=filename, conformation='AVR', reference=reference, direction=direction, options=options)