def load_two_theta(self):
__file_name = utility.get_filename(io='open',
caption='Load 2-theta data file')
if not __file_name:
return
self.data_file = __file_name
try:
self.two_theta_data = np.loadtxt(self.data_file, unpack=False)
except ValueError:
_message = [
'Error loading file!',
'Unable to load file.\nPlease check filename is correct and make sure header lines are commented (#)'
]
self.error_msg = QMessageBox()
self.error_msg.setIcon(QMessageBox.Warning)
self.error_msg.setStandardButtons(QMessageBox.Ok)
self.error_msg.setText(_message[0])
self.error_msg.setInformativeText((_message[1]))
self.error_msg.setWindowTitle(__appname__ + ' v' + __version__)
self.error_msg.adjustSize()
self.error_msg.show()
self.data_file = None
self.two_theta_data = None
return
self.data_filename_lbl.setText(self.data_file.split('/')[-1])
__split_path = os.path.splitext(self.data_file)
self.default_fname = __split_path[0] + '_qspace' + __split_path[1]
def load_bkg(self):
__file_name = utility.get_filename(io='open',
caption='Load Background File')
if __file_name:
self.bkg_file = __file_name
else:
return
try:
self.data['bkg_raw_x'], self.data['bkg_raw_y'] = np.loadtxt(
self.bkg_file, unpack=True)
if self.data_units:
self.data['bkg_raw_x'] /= 10.0
except ValueError:
self.bkg_file = None
self.load_file_error()
return
try:
self.rebin_data(bkg=1)
except RuntimeWarning:
self.oversize_file_error()
self.bkg_file = None
return
self.bkg_config_widget.data_files_gb.bkg_filename_lbl.setText(
self.bkg_file.split('/')[-1])
print(f'Background File: {self.bkg_file}')
def load_data(self):
__file_name = utility.get_filename(io='open')
if __file_name:
self.data_file = __file_name
else:
return
try:
self.data['data_raw_x'], self.data['data_raw_y'] = np.loadtxt(
self.data_file, unpack=True)
# Convert to angstroms if data_units == 1 (nm)
if self.data_units:
self.data['data_raw_x'] /= 10.0
except ValueError:
self.data_file = None
self.load_file_error()
return
try:
self.rebin_data(bkg=0)
except RuntimeWarning:
self.oversize_file_error()
self.data_file = None
return
self.bkg_config_widget.data_files_gb.data_filename_lbl.setText(
self.data_file.split('/')[-1])
print(f'Data file: {self.data_file}')
self.file_name_changed.emit()
def save_sq(self):
if not self.data['sq_y'].size:
return
# Base filename is the name of the input file (set in main_widget)
__default_file_name = self.base_filename + '_SQ.dat'
__file_name = utility.get_filename(io='save',
directory=__default_file_name,
caption='Save S(Q)')
if not __file_name:
return
__header = (
f'Refined S(Q)\n'
f'{__appname__} v{__version__}\n'
f'See refinement_log for more info\n'
f'Composition {{element: (Z, charge, n)}}: {self.data["composition"]}\n'
f'Rho = {self.data["rho"]}\n'
f'S(Q) formalism : {self.data["sq_method"]}\n'
f'S(Q) = i(Q) + S_inf\n'
f'S_inf = {np.str(self.data["S_inf"])}\n')
if self.data['mod_func'] == 'None':
__header += 'Q|S(Q)'
__data = np.column_stack((self.data['sq_x'], self.data['sq_y']))
else:
__header += f'M(Q) : {self.data["mod_func"]}\n'
if self.data['mod_func'] == 'Cosine-window':
__header += f'Window-start : {self.data["window_start"]}\n'
__header += f'Q|S(Q)|i(Q)*M(Q)'
__data = np.column_stack((self.data['sq_x'], self.data['sq_y'],
self.data['mod_int_func']))
np.savetxt(__file_name, __data, header=__header, comments='#')
def save_q_space(self):
if self.data_file is None or self.two_theta_data is None:
return
try:
__lambda = np.float(self.lambda_input.text())
# Return if no wavelength set
except ValueError:
_message = ['No Wavelength Set!', 'Please set wavelength value']
self.error_msg = QMessageBox()
self.error_msg.setIcon(QMessageBox.Warning)
self.error_msg.setStandardButtons(QMessageBox.Ok)
self.error_msg.setText(_message[0])
self.error_msg.setInformativeText((_message[1]))
self.error_msg.setWindowTitle(__appname__ + ' v' + __version__)
self.error_msg.adjustSize()
self.error_msg.show()
return
try:
# Get out filename
self.convert_filename = utility.get_filename(
io='save',
caption='Save Q-space Data',
directory=self.default_fname)
except NameError:
return
if not self.convert_filename:
return
# Convert 2theta data
__q_data = data_utils.convert_two_theta(self.two_theta_data[0],
__lambda)
__out_data = np.column_stack((__q_data, self.two_theta_data[1]))
np.savetxt(self.convert_filename, __out_data)
# Message user success
self.success_msg = QMessageBox()
self.success_msg.setIcon(QMessageBox.Information)
self.success_msg.setStandardButtons(QMessageBox.Ok)
self.success_msg.setText('Data converted to Q-Space!')
self.success_msg.setInformativeText(
('Lambda: ' + str(__lambda) + '\nConverted data: ' +
self.convert_filename))
self.success_msg.setWindowTitle(__appname__ + ' v' + __version__)
self.success_msg.adjustSize()
self.success_msg.show()
# Clear variables
del __lambda, __q_data, __out_data, self.convert_filename
def save_rdf(self):
if not self.data['rdf_y'].size:
return
__default_file_name = self.base_filename + '_rdf.dat'
__file_name = utility.get_filename(io='save',
directory=__default_file_name,
caption='Save RDF')
if not __file_name:
return
__header = (
f'Refined rdf\n'
f'{__appname__} v{__version__}\n'
f'See refinement_log for more info\n'
f'Composition {{element: (Z, charge, n)}}: {self.data["composition"]}\n'
f'Rho = {self.data["rho"]}\n'
f'r|rdf')
__data = np.column_stack((self.data['rdf_x'], self.data['rdf_y']))
np.savetxt(__file_name, __data, header=__header, comments='#')