omic/propka
1
0
Fork 0
Code Issues Pull Requests Actions 1 Packages Projects Releases Wiki Activity

Resolve cyclic import problem.

Browse Source 
Fixes https://github.com/jensengroup/propka-3.1/issues/49

Moved I/O into higher level of of code; should make
issue https://github.com/jensengroup/propka-3.1/issues/51
easier to resolve
This commit is contained in:
Nathan Baker
2020-05-30 12:01:30 -07:00
parent b597a6f257
commit 84846aad8c
11 changed files with 107 additions and 92 deletions
Download Patch File Download Diff File Expand all files Collapse all files

8
scripts/propka31.py
View File

@@ -11,7 +11,9 @@ is the same as the module name; that's why the new script is called
propka31.)
"""
from propka.lib import loadOptions
from propka.molecular_container import Molecular_container
from propka.input import read_parameter_file, read_molecule_file
from propka.parameters import Parameters
from propka.molecular_container import MolecularContainer
def main():
@@ -19,9 +21,11 @@ def main():
# loading options, flaggs and arguments
options = loadOptions([])
pdbfiles = options.filenames
parameters = read_parameter_file(options.parameters, Parameters())
for pdbfile in pdbfiles:
my_molecule = Molecular_container(pdbfile, options)
my_molecule = MolecularContainer(parameters, options)
my_molecule = read_molecule_file(pdbfile, my_molecule)
my_molecule.calculate_pka()
my_molecule.write_pka()