def main(argv=None):
""" Runs the main program.
:param argv: The command line arguments.
:return: The return code for the program's termination.
"""
args, ret = parse_cmdline(argv)
if ret != GOOD_RET or args is None:
return ret
kbt = calc_kbt(args.temp)
if args.src_file is not None:
proc_data = to_zero_point(calc_rad(args.src_file, kbt))
write_csv(proc_data, create_out_fname(args.src_file, prefix=OUT_PFX),
RAD_KEY_SEQ)
else:
found_files = find_files_by_dir(args.base_dir, args.pattern)
logger.debug("Found '{}' dirs with files to process".format(
len(found_files)))
# noinspection PyCompatibility
for f_dir, files in found_files.items():
if not files:
logger.warn("No files found for dir '{}'".format(f_dir))
continue
for pmf_path in ([os.path.join(f_dir, tgt) for tgt in files]):
proc_data = to_zero_point(calc_rad(pmf_path, kbt))
f_name = create_out_fname(pmf_path, prefix=OUT_PFX)
if allow_write(f_name, overwrite=args.overwrite):
write_csv(proc_data, f_name, RAD_KEY_SEQ)
return GOOD_RET # success
def main(argv=None):
""" Runs the main program.
:param argv: The command line arguments.
:return: The return code for the program's termination.
"""
args, ret = parse_cmdline(argv)
if ret != GOOD_RET or args is None:
return ret
kbt = calc_kbt(args.temp)
if args.src_file is not None:
proc_data = to_zero_point(calc_rad(args.src_file, kbt))
write_csv(proc_data, create_out_fname(args.src_file, prefix=OUT_PFX), RAD_KEY_SEQ)
else:
found_files = find_files_by_dir(args.base_dir, args.pattern)
logger.debug("Found '{}' dirs with files to process".format(len(found_files)))
# noinspection PyCompatibility
for f_dir, files in found_files.iteritems():
if not files:
logger.warn("No files found for dir '{}'".format(f_dir))
continue
for pmf_path in ([os.path.join(f_dir, tgt) for tgt in files]):
proc_data = to_zero_point(calc_rad(pmf_path, kbt))
f_name = create_out_fname(pmf_path, prefix=OUT_PFX)
if allow_write(f_name, overwrite=args.overwrite):
write_csv(proc_data, f_name, RAD_KEY_SEQ)
return GOOD_RET # success
def testGood(self):
pka_val = calc_pka(
read_csv(GOOD_RAD_PATH,
data_conv={
FREE_KEY: float,
CORR_KEY: float,
COORD_KEY: float,
}), calc_kbt(EXP_TEMP))
self.assertAlmostEqual(4.7036736, pka_val[0])
def testNoMax(self):
with self.assertRaises(NoMaxError) as context:
calc_pka(
read_csv(NO_MAX_RAD_PATH,
data_conv={
FREE_KEY: float,
CORR_KEY: float,
COORD_KEY: float,
}), calc_kbt(EXP_TEMP))
self.assertTrue(NO_MAX_ERR in context.exception.args)
def main(argv=None):
""" Runs the main program.
:param argv: The command line arguments.
:return: The return code for the program's termination.
"""
args, ret = parse_cmdline(argv)
if ret != GOOD_RET:
return ret
kbt = calc_kbt(args.temp)
if args.coord_ts is not None:
logger.info("Read TS coordinate value: '{:8.3f}'".format(args.coord_ts))
try:
if args.src_file is not None:
file_data = read_csv(args.src_file, data_conv=KEY_CONV)
f_base_name = os.path.basename(args.src_file)
try:
pka, cur_corr, cur_coord = calc_pka(file_data, kbt, args.coord_ts)
result = [{SRC_KEY: f_base_name, PKA_KEY: pka, MAX_VAL: cur_corr, MAX_LOC: cur_coord}]
except NoMaxError:
result = [{SRC_KEY: f_base_name, PKA_KEY: NO_MAX_RET, MAX_VAL: NO_MAX_RET, MAX_LOC: NO_MAX_RET}]
write_result(result, args.src_file, args.overwrite)
else:
found_files = find_files_by_dir(args.base_dir, args.pattern)
logger.debug("Found '{}' dirs with files to process".format(len(found_files)))
if len(found_files) == 0:
raise IOError("No files found in specified directory '{}'".format(args.base_dir))
for f_dir, files in found_files.items():
results = []
for pmf_path, fname in ([(os.path.join(f_dir, tgt), tgt) for tgt in sorted(files)]):
file_data = read_csv(pmf_path, data_conv=KEY_CONV)
try:
pka, cur_corr, cur_coord = calc_pka(file_data, kbt, args.coord_ts)
results.append({SRC_KEY: fname, PKA_KEY: pka, MAX_VAL: cur_corr, MAX_LOC: cur_coord})
except NoMaxError:
results.append({SRC_KEY: fname, PKA_KEY: NO_MAX_RET, MAX_VAL: NO_MAX_RET,
MAX_LOC: NO_MAX_RET})
write_result(results, os.path.basename(f_dir), args.overwrite,
basedir=os.path.dirname(f_dir))
except IOError as e:
warning(e)
return IO_ERROR
return GOOD_RET # success
def testNoMax(self):
with self.assertRaises(NoMaxError) as context:
calc_pka(read_csv(NO_MAX_RAD_PATH,
data_conv={FREE_KEY: float, CORR_KEY: float, COORD_KEY: float, }),
calc_kbt(EXP_TEMP))
self.assertTrue(NO_MAX_ERR in context.exception.args)
def testGood(self):
pka_val = calc_pka(read_csv(GOOD_RAD_PATH,
data_conv={FREE_KEY: float, CORR_KEY: float, COORD_KEY: float, }),
calc_kbt(EXP_TEMP))
self.assertAlmostEqual(4.7036736, pka_val[0])
