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--- pdb2pqr/__init__.py 2020-07-03 20:02:43.000000000 +0300
+++ pdb2pqr/__init__.py 2020-08-25 20:48:59.940600307 +0300
@@ -6,11 +6,11 @@
For more information, see http://www.poissonboltzmann.org/
"""
import logging
from sys import version_info
assert version_info >= (3, 5)
-from .main import main, build_parser
+from .main import main_driver, build_parser
_LOGGER = logging.getLogger(__name__)
logging.captureWarnings(True)
@@ -18,6 +18,6 @@
if __name__ == "__main__":
logging.basicConfig(level=logging.DEBUG)
logging.captureWarnings(True)
parser = build_parser()
args = parser.parse_args()
- main(args)
+ main_driver(args)
--- pdb2pqr/__main__.py 2020-07-03 20:02:43.000000000 +0300
+++ pdb2pqr/__main__.py 2020-08-25 20:49:15.213902523 +0300
@@ -6,11 +6,11 @@
For more information, see http://www.poissonboltzmann.org/
"""
import logging
from sys import version_info
assert version_info >= (3, 5)
-from pdb2pqr.main import main, build_parser
+from pdb2pqr.main import main_driver, build_parser
_LOGGER = logging.getLogger(__name__)
logging.captureWarnings(True)
@@ -18,6 +18,6 @@
if __name__ == "__main__":
logging.basicConfig(level=logging.DEBUG)
logging.captureWarnings(True)
parser = build_parser()
args = parser.parse_args()
- main(args)
+ main_driver(args)
--- pdb2pqr/main.py 2020-07-03 20:02:43.000000000 +0300
+++ pdb2pqr/main.py 2020-08-25 20:50:27.673754924 +0300
@@ -533,11 +533,11 @@
lines = io.print_protein_atoms(matched_atoms, args.keep_chain)
return {"lines": lines, "header": header, "missed_residues": missing_atoms}
-def main(args):
+def main_driver(args):
"""Main driver for running program from the command line.
Validate inputs, launch PDB2PQR, handle output.
Args:
@@ -581,5 +581,12 @@
missing_lines=results["missed_residues"], is_cif=is_cif)
if args.apbs_input:
raise NotImplementedError("Missing argument for APBS input file.")
io.dump_apbs(args.output_pqr)
+
+
+def main():
+ """Hook for command-line usage."""
+ parser = build_parser()
+ args = parser.parse_args()
+ main_driver(args)
|