Replace optparse with argparse.

Optparse is deprecated. Argparse will allow tighter integration with PDB2PQR/APBS.
2020-05-12 13:13:28 -07:00
parent aeb1663d7b
commit ae7e8b6430
3 changed files with 107 additions and 64 deletions
--- a/scripts/propka31.py
+++ b/scripts/propka31.py
@@ -16,7 +16,8 @@ def main():
    Reads in structure files, calculates pKa values, and prints pKa files
    """
    # loading options, flaggs and arguments
-    options, pdbfiles = propka.lib.loadOptions()
+    options = propka.lib.loadOptions()
+    pdbfiles = options.filenames

    for pdbfile in pdbfiles:
        my_molecule = propka.molecular_container.Molecular_container(pdbfile, options)