def get_reference_dict(calibration_file_path=False):
if not calibration_file_path:
app = QApplication(sys.argv)
file_dialog = QFileDialog()
file_dialog.setWindowFlags(Qt.WindowStaysOnTopHint)
file_path = file_dialog.getOpenFileName(None,
"FAMES REF FILE",
filter="*.cdf")[0]
file_dialog.close()
app.exit()
else:
file_path = calibration_file_path
if not file_path: return None
else:
gcms_ref_obj = get_gcms(file_path)
sql_obj = start_sql_from_file()
rt_ri_pairs = get_rt_ri_pairs(gcms_ref_obj, sql_obj=sql_obj)
# !!!!!! READ !!!!! use the previous two lines if db/pnnl_lowres_gcms_compounds.sqlite does not exist
# and comment the next line
#rt_ri_pairs = get_rt_ri_pairs(gcms_ref_obj)
return rt_ri_pairs, file_path
def get_calibration_rtri_pairs(ref_file_path, corems_paramaters_json_file):
gcms_ref_obj = get_gcms(ref_file_path, corems_paramaters_json_file)
#sql_obj = start_sql_from_file()
#rt_ri_pairs = get_rt_ri_pairs(gcms_ref_obj,sql_obj=sql_obj)
# !!!!!! READ !!!!! use the previous two lines if db/pnnl_lowres_gcms_compounds.sqlite does not exist
# and comment the next line
rt_ri_pairs = get_rt_ri_pairs(gcms_ref_obj)
return rt_ri_pairs
def get_reference_dict():
file_path = Path.cwd() / "tests/tests_data/gcms/" / "GCMS_FAMES_01_GCMS-01_20191023.cdf"
gcms = get_gcms(file_path)
sql_obj = start_sql_from_file()
if not file_path: return None
else:
gcms_ref_obj = get_gcms(file_path)
rt_ri_pairs = get_rt_ri_pairs(gcms_ref_obj, sql_obj)
return rt_ri_pairs, file_path