def pushButtonAdd_clicked(self):
reactants = self.lineEditReactants.text()
products = self.lineEditProducts.text()
inhibitors = self.lineEditInhibitors.text()
try:
reaction = Reaction(
R=reaction_adapter(reactants),
P=reaction_adapter(products),
I=reaction_adapter(inhibitors))
except Exception as e:
self._manageExceptionReactionSystem(e)
return
if reaction in self.reaction_list:
self.notify('Error: this reaction is already present')
return
self.reaction_list.append(reaction)
self.listWidgetReactions_addReaction(reaction)
self.notify('Added ' + str(reaction).replace('->', '⟶'))
self.pushButtonCalculate_enable()
self.actionSave.setEnabled(True)
def text2reaction_list(text):
reaction_list = []
text.replace('\r', ' ')
reactions = text.split('\n')
for reaction in reactions:
if (re.match('^\s*#', reaction) or re.match('^\s*$', reaction)): # pylint: disable=W1401
continue
reaction_list.append(Reaction(reaction_adapter(reaction)))
return reaction_list
def pushButtonCalculate_clicked(self):
if not self.pushButtonCalculate_generateContextPropertieSet():
return
DialogFBP(self,
deepcopy(reaction_adapter(self.lineEditCalculatorSymbols.text())),
deepcopy(self.spinBoxCalculatorSteps.value()),
ReactionSet(deepcopy(self.reaction_list)),
deepcopy(self.context_given_set[0]),
deepcopy(self.context_given_set[1])
).show()
def pushButtonDelete_clicked(self):
i = 0
while self.listWidgetReactions._checked_item_number:
if self.listWidgetReactions.item(i).checkState():
item = self.listWidgetReactions.takeItem(i)
self.reaction_list.remove(Reaction(reaction_adapter(item.text()).replace('⟶', '->')))
self.listWidgetReactions._checked_item_number -= 1
else: i += 1
self.pushButtonDelete.setEnabled(False)
self.pushButtonCalculate_enable()
self.actionSave.setEnabled(True)
def pushButtonCalculate_generateContextPropertieSet(self):
self.context_given_set = [set(), set()]
steps = self.spinBoxCalculatorSteps.value()
for j in range(0, self.tableWidgetProperties.columnCount()):
for i in range(0, len(self.context_given_set)):
cellContent = reaction_adapter(
self.tableWidgetProperties.cellWidget(i, j).text())
symbol_regex = Reaction._get_symbol_regex()
symbol_list_regex = '^\s*(%?{}\s+)*%?{}\s*$'.format(symbol_regex, symbol_regex) # pylint: disable=W1401
if (len(cellContent) and not cellContent.isspace() and
not re.match(symbol_list_regex, cellContent)):
self.notify('Error: invalid syntax in step {}'.format(str(j+1)))
return False
pattern = '%{}'.format(symbol_regex)
context_given_from = re.findall(pattern, cellContent)
context_given = re.sub(pattern, '', cellContent)
context_given = re.findall(symbol_regex, context_given)
context_given = set(map(lambda s: (j, s), context_given))
context_given_from = set(map(lambda s: s[1:], context_given_from))
self.context_given_set[i] = self.context_given_set[i].union(context_given)
for z in range(j, steps):
for symbol in context_given_from:
self.context_given_set[i].add((z, symbol))
intersectionSet = self.context_given_set[0].intersection(self.context_given_set[1])
if len(intersectionSet):
symbols_set = sorted(list(set(map(lambda t: t[1], intersectionSet))))
self.notify('Error in context properties step {}: {}'.format(str(j+1), ' '.join(symbols_set)))
return False
return True