From 2f47d0ea9a5884b633d1c0ffcc7ec5cb6ecbdfc6 Mon Sep 17 00:00:00 2001 From: Nathan Baker Date: Fri, 19 Jun 2020 06:43:33 -0700 Subject: [PATCH] Remove redundant PROPKA script. Fixes https://github.com/jensengroup/propka-3.1/pull/61#discussion_r442401079 --- scripts/propka3.py | 36 ------------------------------------ 1 file changed, 36 deletions(-) delete mode 100755 scripts/propka3.py diff --git a/scripts/propka3.py b/scripts/propka3.py deleted file mode 100755 index 5896ae6..0000000 --- a/scripts/propka3.py +++ /dev/null @@ -1,36 +0,0 @@ -#!/usr/bin/env python -"""PROPKA script. - -This is the original propka script. However, this distribute-based -installation moved the main() function into propka.run.main and just -generates a script called `propka3` from the setup.py installation -script. You should not need to use this script. - -(Also note that there can be import problems because the script name -is the same as the module name; that's why the new script is called -`propka3`.) -""" -from propka.lib import loadOptions -from propka.input import read_parameter_file, read_molecule_file -from propka.parameters import Parameters -from propka.molecular_container import MolecularContainer - - -def main(): - """Read in structure files, calculates pKa values, and prints pKa files.""" - # loading options, flaggs and arguments - options = loadOptions([]) - pdbfiles = options.filenames - parameters = read_parameter_file(options.parameters, Parameters()) - - for pdbfile in pdbfiles: - my_molecule = MolecularContainer(parameters, options) - my_molecule = read_molecule_file(pdbfile, my_molecule) - my_molecule.calculate_pka() - my_molecule.write_pka() - if options.generate_propka_input: - my_molecule.write_propka() - - -if __name__ == '__main__': - main()