Make PROPKA input file generation optional.

Fixes https://github.com/jensengroup/propka-3.1/issues/51.
2020-05-31 10:26:56 -07:00
parent 52554d905a
commit 9b59d924b2
6 changed files with 27 additions and 10 deletions
--- a/scripts/propka31.py
+++ b/scripts/propka31.py
@@ -28,6 +28,8 @@ def main():
        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__':