Remove redundant PROPKA script.
Fixes https://github.com/jensengroup/propka-3.1/pull/61#discussion_r442401079
This commit is contained in:
@@ -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()
|
||||
Reference in New Issue
Block a user