def run_compute(self):
parseRR_Inputs(self)
inputsValid = rr_testAssertions(self)
if not inputsValid:
return
self.statusbar.showMessage("Computing...")
try:
compute_rr(self, self.rr1_low, self.rr1_high, self.rr2_low,
self.rr2_high, self.stepDensity, self.data)
except Exception:
displayMessage(
self, "Error",
"An error occured during the simulation. Please adjust the program inputs. "
)
return
if self.abort_rr:
self.statusbar.showMessage("Aborted.", 5000)
else:
self.statusbar.showMessage("Done.", 5000)
def save_state(self):
parseUI_Inputs(self)
state = {}
state['Polymer System'] = self.numMonomers
state['Model'] = self.model
state['Hold Composition'] = self.holdComposition
state['Average DP'] = self.averageDP
state['Percent Conversion'] = self.percentConversion
state['Monomer Pool Size'] = self.poolSize
state['Monomer Ratios'] = self.monomerRatios
state['Reactivity Ratios'] = self.rrLoadList
state['Graph Type'] = self.graphType
state['Run Length Monomer'] = self.runLengthMonomer
state['Rows to Show'] = self.numRows
state['Animation'] = self.animate
state['Legend'] = self.show_legend
file = str(QFileDialog.getSaveFileName(self, "Select Directory")[0])
if file:
try:
pickle_out = open(file, 'wb')
pickle.dump(state, pickle_out)
pickle_out.close()
except Exception as e:
text = "The filename you selected is invalid. "
displayMessage(self, "Error", text)
def load_state(self):
file = str(QFileDialog.getOpenFileName(self, "Select Directory")[0])
if file:
try:
pickle_in = open(file, 'rb')
state = pickle.load(pickle_in)
except Exception as e:
text = "Invalid load file. "
displayMessage(self, "Error", text)
return
else:
return
self.modelComboBox.setProperty('currentText', state['Model'])
self.systemComboBox.setProperty('currentIndex', getSystemIndex(state['Polymer System']))
self.holdCheckBox.setProperty('checked', state['Hold Composition'])
self.dpSpinBox.setProperty('value', state['Average DP'])
self.conversionDoubleSpinBox.setProperty('value', state['Percent Conversion'])
self.poolSpinBox.setProperty('value', state['Monomer Pool Size'])
self.graphComboBox.setProperty('currentText', state['Graph Type'])
self.runLengthSpinBox.setProperty('value', state['Run Length Monomer'])
self.rowsSpinBox.setProperty('value', state['Rows to Show'])
self.animateComboBox.setProperty('currentText', getState(state['Animation']))
self.legendComboBox.setProperty('currentText', getState(state['Legend']))
setMonomerCompositions(self, state)
setReactivities(self, state)
filename = os.path.basename(file)
self.setWindowTitle("Compositional Drift v{} - {}".format(self.version, filename))
def load_data_sets(self): file = str(QFileDialog.getOpenFileName(self, "Select Directory")[0]) dataSets = [] if file: try: with open(file) as csv_file: csv_reader = csv.reader(csv_file, delimiter=',') for row in csv_reader: dataSets.append([float(row[0]), float(row[1]), float(row[2])]) copy_data(self, dataSets) except Exception as e: text = "Invalid load file. " displayMessage(self, "Error", text) return else: return
def rr_testAssertions(self):
inputsValid = True
for data in self.data:
conversion = data[0]
fraction = data[1]
init_fraction = data[2]
if conversion <= 0.0001:
displayMessage(self, "Error", "Conversion too close to zero! ")
inputsValid = False
break
elif init_fraction == 0:
displayMessage(self, "Error",
"Initial Monomer Fraction cannot be zero! ")
inputsValid = False
break
if self.rr1_low >= self.rr1_high or self.rr2_low >= self.rr1_high:
displayMessage(self, "Error",
"Lower bound must be less than upper bound! ")
inputsValid = False
return inputsValid
def testAssertions(self): inputsValid = True if self.poolSize < self.averageDP*self.percentConversion/100: displayMessage(self, "Error", "Monomer Pool Size is too small! ") inputsValid = False elif self.numPolymers < 1: displayMessage(self, "Error", "DP or Monomer Pool Size is too small! ") inputsValid = False elif int(self.averageDP * self.percentConversion / 100) <= 0: displayMessage(self, "Error", "DP or Conversion cannot be zero! ") inputsValid = False elif min(self.monomerRatios) == 0: displayMessage(self, "Error", "Monomer Ratios cannot be zero! ") inputsValid = False return inputsValid