def _createtWidgets(self):
'''Creates all the widgets'''
# Make the views
self.plot = Plot(self)
self.rate = RateView(parent=self)
self.exchange = ExchangeView(parent=self)
self.peak = PeakView(parent=self)
self.scale = ScaleView(parent=self)
# Create the model controller
self.control = Controller(self)
# Attach models to the views
self.rate.setModel(self.control.rate)
self.exchange.setModel(self.control.exchange, self.control.numpeaks)
self.peak.setModel(self.control.peak)
self.scale.setModel(self.control.scale)
# Init the UI of all the views
self.rate.initUI()
self.exchange.initUI()
self.peak.initUI()
self.scale.initUI()
# Last, make inter-view connections
self.rate.makeConnections()
self.exchange.makeConnections()
self.peak.makeConnections()
self.scale.makeConnections()
self.plot.makeConnections()
# The window will own a button to clear raw data
self.clear = QPushButton('Clear Raw Data', self)
self.clear.setToolTip(ttt('Remove raw data from the plot '
'if there is any'))
class MainWindow(QMainWindow):
'''The main window of the program'''
def __init__(self):
'''Initialize the main window and it's parents'''
super(MainWindow, self).__init__()
self._createtWidgets()
self._initUI()
self._makeMenu()
self._makeConnections()
self.fileName = None
self.pdfName = None
self.scriptName = None
self.expName = None
self.rawName = None
self.rawExpName = None
# Set initial number of peaks
self.exchange.setNumPeaks(2)
# Set matrix to symmetric by default
self.exchange.setMatrixSymmetry(True)
# Set the initial window.
self.scale.setValue(1900, 2100, False)
# Default to rate in units of THz
self.rate.setUnit('THz')
# Clear button starts off inactive
self.clear.setEnabled(False)
def _createtWidgets(self):
'''Creates all the widgets'''
# Make the views
self.plot = Plot(self)
self.rate = RateView(parent=self)
self.exchange = ExchangeView(parent=self)
self.peak = PeakView(parent=self)
self.scale = ScaleView(parent=self)
# Create the model controller
self.control = Controller(self)
# Attach models to the views
self.rate.setModel(self.control.rate)
self.exchange.setModel(self.control.exchange, self.control.numpeaks)
self.peak.setModel(self.control.peak)
self.scale.setModel(self.control.scale)
# Init the UI of all the views
self.rate.initUI()
self.exchange.initUI()
self.peak.initUI()
self.scale.initUI()
# Last, make inter-view connections
self.rate.makeConnections()
self.exchange.makeConnections()
self.peak.makeConnections()
self.scale.makeConnections()
self.plot.makeConnections()
# The window will own a button to clear raw data
self.clear = QPushButton('Clear Raw Data', self)
self.clear.setToolTip(ttt('Remove raw data from the plot '
'if there is any'))
def _initUI(self):
'''Sets up the layout of the window'''
# Define a central widget and a layout for the window
self.setCentralWidget(QWidget())
self.mainLayout = QHBoxLayout()
self.setWindowTitle('Spectral Exchange')
# Make a layout for all the parameter views
params = QVBoxLayout()
params.addWidget(self.rate)
params.addWidget(self.exchange)
params.addWidget(self.peak)
# Add the parameter dialog
self.mainLayout.addLayout(params)
# Add the plot
plot_lim = QVBoxLayout()
plot_lim.addWidget(self.plot)
lim_clear = QHBoxLayout()
lim_clear.addWidget(self.scale)
lim_clear.addWidget(self.clear)
plot_lim.addLayout(lim_clear)
self.mainLayout.addLayout(plot_lim)
# Add the widgets to the central widget
self.centralWidget().setLayout(self.mainLayout)
def _makeConnections(self):
'''Connect the widgets to each other'''
# When the controller says plot, plot
self.control.plotSpectrum.connect(self.plot.plotCalculatedData)
# When the controller says resize x limits, do so
self.control.newXLimits.connect(self.plot.changeScale)
# Clear raw data if pushed
self.clear.clicked.connect(self.clearRawData)
# If the plot is clicked, send info to the scale widget
self.plot.pointPicked.connect(self.scale.setSelection)
def _makeMenu(self):
'''Makes the menu bar for this widget'''
# Get the menu bar object
self.menu = self.menuBar()
self.fileMenu = self.menu.addMenu('&File')
# Open action
open = QAction('&Open', self)
open.setShortcuts(QKeySequence.Open)
open.triggered.connect(self.openFromInput)
open.setToolTip('Open an already made input file')
self.fileMenu.addAction(open)
# Save action
save = QAction('&Save', self)
save.setShortcuts(QKeySequence.Save)
save.triggered.connect(self.saveToInput)
save.setToolTip('Save settings to an input file')
self.fileMenu.addAction(save)
# Save action
saveas = QAction('Save As', self)
saveas.triggered.connect(self.saveToInputAs)
save.setToolTip('Save settings to an input file of a new name')
self.fileMenu.addAction(saveas)
# Save action
savepdf = QAction('Save as PDF', self)
savepdf.triggered.connect(self.saveAsPDF)
save.setToolTip('Save image to a PDF')
self.fileMenu.addAction(savepdf)
# Menu separator
self.fileMenu.addSeparator()
# Import action
imp = QAction('&Import raw XY data', self)
imp.setShortcut(QKeySequence('Ctrl+I'))
imp.triggered.connect(self.importRawData)
imp.setToolTip('Import raw data an plot alongside calculated data')
self.fileMenu.addAction(imp)
# Export action
raw = QAction('Export raw XY data', self)
raw.triggered.connect(self.exportRawData)
raw.setToolTip('Export raw data to a file for use elsewhere')
self.fileMenu.addAction(raw)
# Export action
exp = QAction('&Export calculated XY data', self)
exp.setShortcut(QKeySequence('Ctrl+E'))
exp.triggered.connect(self.exportXYData)
exp.setToolTip('Export calculated data to a file for use elsewhere')
self.fileMenu.addAction(exp)
# Make script action
scr = QAction('Make Sc&ript', self)
scr.setShortcut(QKeySequence('Ctrl+R'))
scr.triggered.connect(self.makeScript)
scr.setToolTip('Create a python script that directly recreates this '
'spectrum')
self.fileMenu.addAction(scr)
# Menu separator
self.fileMenu.addSeparator()
# Quit action
quit = QAction('&Quit', self)
quit.setShortcuts(QKeySequence.Quit)
quit.triggered.connect(QApplication.instance().quit)
self.fileMenu.addAction(quit)
#######
# SLOTS
#######
def clearRawData(self):
'''Clear the raw data from the plot'''
self.plot.clearRawData()
self.clear.setEnabled(False)
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 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 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 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 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 importRawData(self):
'''Import data from an XY file'''
filter = 'Data Files (*.txt *.data);;All (*)'
d = '' if self.rawName is None else self.rawName
s = QFileDialog.getOpenFileName(self, 'Raw XY Data File Name',
d, filter)
# Continue unless the user hit cancel
if not s[0]:
return
self.rawName = s[0]
# Load raw data and plot in a second curve
rawData = loadtxt(str(self.rawName))
self.plot.setRawData(rawData)
self.plot.plotRawData()
self.clear.setEnabled(True)
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 inputGen(self, fileName):
'''Generate an input file'''
# Open file for writing
try:
fl = open(fileName, 'w')
except (IOError, OSError) as e:
error.showError(str(e))
# Generate a template string to print
s = dedent('''\
# The rate or lifetime of the reaction
{rate}
# The exchange matrix
{exchange}
# The peak data
{peaks}
# The plot limits
{limits}
# Raw input file, if any
{raw}
''')
# Get the parameters from the underlying data
xlim, rev, rate, exchange, peaks = self.control.getParametersForInput()
# Create the rate string
if rate[1] in ('s', 'ns', 'ps', 'fs'):
lr = 'lifetime'
else:
lr = 'rate'
ratestr = '{0} {1[0]:.3G} {1[1]}'.format(lr, rate)
# Create exchange string
exstr = []
if not exchange[2]:
exstr.append('nosym')
f = 'exchange {0:d} {1:d} {2:.3f}'
for indx, r in zip(exchange[1], exchange[0]):
exstr.append(f.format(indx[0]+1, indx[1]+1, r))
exstr = '\n'.join(exstr)
# Create peak string
peakstr = []
f = 'peak {0:.2f} {1:.3f} L={2:.3f} G={3:.3f}'
for p, l, g, h in zip(peaks[0], peaks[1], peaks[2], peaks[3]):
peakstr.append(f.format(p, h, l, g))
peakstr = '\n'.join(peakstr)
# Create the limits string
limitstr = 'xlim {0[0]:d} {0[1]:d}'.format(xlim)
if rev:
limitstr += '\nreverse'
# Create the IO string
if self.rawName is not None:
rawstr = 'raw {0}'.format(self.rawName)
else:
rawstr = ''
# Write the string to file
fl.write(s.format(rate=ratestr, peaks=peakstr, limits=limitstr,
exchange=exstr, raw=rawstr))
# Close file
fl.close()
