def openFromInput(self):
'''Open parameters from an input file'''
filter = 'Input Files (*.inp);;All (*)'
s = QFileDialog.getOpenFileName(self, 'Input File Name',
'', filter)
# Continue unless the user hit cancel
if not s[0]:
return
fileName = s[0]
# Read given input file
try:
args = read_input(fileName)
except ReaderError as r: # Error reading the input file
error.showMessage(str(r))
# Set the number of peaks
npeaks = len(args.num)
if npeaks < 2:
error.showMessage('Need at least 2 peaks for exchange')
return
elif npeaks > 4:
error.showMessage('This GUI can only handle up to 4 peaks. '
'Use the command-line version for an arbitrary '
'number of peaks')
return
self.exchange.setNumPeaks(npeaks)
# Set the exchange
matrix = ZMat(npeaks, args.exchanges, args.exchange_rates,
args.symmetric_exchange)
self.exchange.setMatrixSymmetry(args.symmetric_exchange)
self.exchange.setMatrix(matrix)
# Set the rate
if 'lifetime' in args:
self.rate.setUnit(args.lifetime[1])
self.rate.setRate(args.lifetime[0])
else:
self.rate.setUnit(args.rate[1])
self.rate.setRate(args.rate[0])
# Set the peak data
self.peak.setPeaks(args.vib, args.Gamma_Lorentz, args.Gamma_Gauss,
args.heights)
# Plot this data
self.control.setDataForPlot()
# Plot raw data if it exists
if args.raw is not None:
self.rawName = args.rawName
self.plot.setRawData(args.raw)
self.plot.plotRawData()
self.clear.setEnabled(True)
# Set the limits
self.scale.setValue(args.xlim[0], args.xlim[1], args.reverse)
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)
