def setUnit(self, unit):
'''Set the unit manually'''
if unit == 's':
self.lifetime.click()
self.unit.setCurrentIndex(0)
elif unit == 'ns':
self.lifetime.click()
self.unit.setCurrentIndex(1)
elif unit == 'ps':
self.lifetime.click()
self.unit.setCurrentIndex(2)
elif unit == 'fs':
self.lifetime.click()
self.unit.setCurrentIndex(3)
elif unit in ('Hz', 'hz'):
self.rate.click()
self.unit.setCurrentIndex(0)
elif unit in ('GHz', 'ghz'):
self.rate.click()
self.unit.setCurrentIndex(1)
elif unit in ('THz', 'thz'):
self.rate.click()
self.unit.setCurrentIndex(2)
elif unit in ('PHz', 'phz'):
self.rate.click()
self.unit.setCurrentIndex(3)
else:
error.showMessage('Invalid unit: {0}'.format(unit))
def saveToInput(self):
'''Save current settings to current input file if available'''
if not self.control.hasPlot:
error.showMessage('Cannot save.. there is no data to save yet')
return
if self.fileName is None:
self.saveToInputAs()
else:
self.inputGen(self.fileName)
def setNumPeaks(self, npeaks):
'''Manually set the number of peaks'''
if npeaks == 2:
self.numpeaks[0].click()
elif npeaks == 3:
self.numpeaks[1].click()
elif npeaks == 4:
self.numpeaks[2].click()
else:
error.showMessage('Only valid number of peaks is 2, 3, or 4')
def plotRawData(self):
'''Plot the raw data'''
if self.rawData is None:
error.showMessage("Cannot plot raw data, none has been given")
return
xlim = self.data.dataBounds(0)
if xlim[0] > xlim[1]:
xlim[0], xlim[1] = xlim[1], xlim[0]
# Clip the data to only the plotting window (to remove baseline)
raw = clip(self.rawData.copy(), xlim)
raw[:,1] = normalize(raw[:,1])
self.raw.setData(raw[:,0], raw[:,1])
if not self.raw.isVisible():
self.raw.show()
self.replot()
def saveAsPDF(self):
'''Save plot as a PDF'''
if not self.control.hasPlot:
error.showMessage('Cannot save.. there is no data to save yet')
return
filter = 'PDF Documents (*.pdf);;All (*)'
d = '' if self.pdfName is None else self.pdfName
s = QFileDialog.getSaveFileName(self, 'PDF File Name',
d, filter)
# Continue unless the user hit cancel
if not s[0]:
return
self.pdfName = s[0]
# Set up the PDF printer
printer = QPrinter()
printer.setOutputFormat(QPrinter.PdfFormat)
printer.setOrientation(QPrinter.Landscape)
printer.setOutputFileName(self.pdfName)
printer.setCreator('RAPID')
# Send to the plot for printing
p = QPainter()
p.begin(printer)
x, y = self.plot.calculatedData()
plt = pgplot(x, y,
antialias=True,
connect='all',
pen={'color': 'b', 'width': 0})
plt.setLabel('bottom', "Frequency (Wavenumbers, cm<sup>-1</sup>)")
plt.getAxis('bottom').setPen('k')
plt.setLabel('left', "Intensity (Normalized)")
plt.getAxis('left').setPen('k')
plt.setYRange(0, 1.1, padding=0)
plt.invertX(self.plot.reversed)
plt.setBackground('w') # White
# The raw (experimental) data, if any
if self.plot.rawData is not None:
data = self.plot.getRawData()
x, y = data[:,0], data[:,1]
curve2 = PlotCurveItem(x, y,
antialias=True,
connect='all',
pen={'color': 'g', 'width': 0})
plt.addItem(curve2)
plt.render(p)
p.end()
def resetScale(self):
'''Checks that the given scale is valid, then resets if so'''
try:
xmin = int(self.xmin.text())
except ValueError:
return
try:
xmax = int(self.xmax.text())
except ValueError:
return
reverse = self.reverse.isChecked()
if xmin > xmax:
err = "Lower limit cannot be greater than upper limit"
error.showMessage(err)
return
self.model.setScale(xmin, xmax, reverse)
def saveToInputAs(self):
'''Save current settings to an input file of specified name'''
if not self.control.hasPlot:
error.showMessage('Cannot save.. there is no data to save yet')
return
filter = 'Input Files (*.inp);;All (*)'
d = '' if self.fileName is None else self.fileName
s = QFileDialog.getSaveFileName(self, 'Input File Name',
d, filter)
# Continue unless the user hit cancel
if not s[0]:
return
self.fileName = s[0]
# Generate the input file
self.inputGen(self.fileName)
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 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 makeScript(self):
'''Open parameters from an input file'''
if not self.control.hasPlot:
error.showMessage('Cannot save.. there is no data to save yet')
return
filter = 'Python Scripts (*.py)'
d = '' if self.scriptName is None else self.scriptName
s = QFileDialog.getSaveFileName(self, 'Python Script File Name',
d, filter)
# Continue unless the user hit cancel
if not s[0]:
return
self.scriptName = s[0]
# Get parameters needed
xlim, rev, oldp, newp = self.control.getParametersForScript()
x, y = self.plot.calculatedData()
if self.clear.isEnabled():
raw = self.plot.rawData
else:
raw = None
save_script(x, y, raw, xlim, rev, oldp, newp, self.scriptName)
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)
