def exportXYData(self):
'''Export current spectrum to XY data'''
if not self.control.hasPlot:
error.showMessage('Cannot export.. there is no data to export yet')
return
filter = 'Data Files (*.txt *.data);;All (*)'
d = '' if self.expName is None else self.expName
s = QFileDialog.getSaveFileName(self, 'Calculated XY Data File Name',
d, filter)
# Continue unless the user hit cancel
if not s[0]:
return
self.expName = s[0]
# Grab the XY data from the plot
x, y = self.plot.calculatedData()
# Save in a standard format
try:
write_data(x, y, self.expName)
except (IOError, OSError) as e:
error.showMessage(str(e))
def exportRawData(self):
'''Export current raw data to XY data'''
if self.plot.rawData is None:
error.showMessage('Cannot export.. there is no raw data to export yet')
return
filter = 'Data Files (*.txt *.data);;All (*)'
d = '' if self.rawExpName is None else self.rawExpName
s = QFileDialog.getSaveFileName(self, 'Raw XY Data File Name',
d, filter)
# Continue unless the user hit cancel
if not s[0]:
return
self.rawExpName = s[0]
# Grab the raw XY data from the plot
data = self.plot.getRawData()
# Save in a standard format
try:
write_data(data[:,0], data[:,1], self.rawExpName)
except (IOError, OSError) as e:
error.showMessage(str(e))
def run_non_interactive(cmd_line_args):
'''Driver to calculate the spectra non-interactively
(i.e. from the command line).
'''
# Read in the input file that is given
try:
args = read_input(cmd_line_args.input_file)
except (OSError, IOError) as e:
print(str(e), file=stderr) # An error occurred when locating the file
return 1
except ReaderError as r:
print(str(r), file=stderr) # An error occurred when reading the file
return 1
# Generate the Z matrix
Z = ZMat(len(args.num), args.exchanges, args.exchange_rates,
args.symmetric_exchange)
# Generate the frequency domain
omega = arange(args.xlim[0]-10, args.xlim[1]+10, 0.5)
# Calculate the spectrum
try:
I_omega, new_params = spectrum(Z,
args.k,
args.vib,
args.Gamma_Lorentz,
args.Gamma_Gauss,
args.heights,
omega
)
except SpectrumError as se:
print(str(se), file=stderr)
return 1
# Make a tuple of the old parameters
old_params = (args.vib,
args.Gamma_Lorentz,
args.Gamma_Gauss,
args.heights)
# Normalize the generated data
I_omega = normalize(I_omega)
# Repeat for the raw data if given. Clip according to the xlimits
if args.raw is not None:
args.raw = clip(args.raw, args.xlim)
args.raw[:,1] = normalize(args.raw[:,1])
# Plot the data or write to file
if cmd_line_args.data:
try:
write_data(omega, I_omega, cmd_line_args.data)
except (IOError, OSError) as e:
print(str(e), file=stderr)
return 1
else:
print('Data written to file {0}'.format(cmd_line_args.data))
return 0
elif cmd_line_args.script:
return save_script(omega, I_omega, args.raw, args.xlim, args.reverse,
old_params, new_params, cmd_line_args.script,
msg=True)
elif cmd_line_args.params:
return numerics(old_params, new_params, stdout)
else:
return plot(args, omega, I_omega)