class App(QWidget):
def __init__(self):
super().__init__()
self.title = 'Thermodynamic data'
qd = QDesktopWidget()
screen = qd.screenGeometry(qd)
width = 600
height = 300
x = screen.width() / 2 - width / 2
y = screen.height() / 2 - height / 2
self.width = width
self.height = height
self.left = x
self.top = y
self.ignore_events = False
self.initUI()
def initUI(self):
self.setWindowTitle(self.title)
self.setGeometry(self.left, self.top, self.width, self.height)
self.tableView1 = QTableView()
self.tableWidget1 = QTableWidget()
self.model = thTableModel()
self.cas_filter = QLineEdit()
self.name_filter = QLineEdit()
self.formula_filter = QLineEdit()
self.phase_filter = QComboBox()
self.delete_selected_button = QPushButton()
self.copy_selected_button = QPushButton()
self.phases_vol_button = QPushButton()
self.temp_text = QLineEdit()
self.plot_window = PlotWindow()
self.cp_button = QPushButton()
self.psat_button = QPushButton()
self.tableView1.setModel(self.model)
self.tableWidget1.setColumnCount(
self.tableView1.model().columnCount() + 1 + 1 + 1 + 1 + 1)
self.widget_col_names = ['z_i', 'h_ig', 's_ig', 'g_ig', 'cp_ig'
] + self.tableView1.model().column_names
self.widget_col_units = ['-', 'J/mol', 'J/mol/K', 'J/mol', 'J/mol/K'
] + self.tableView1.model().column_units
self.widget_col_names_units = [
self.widget_col_names[i] + '\n' + self.widget_col_units[i]
for i in range(len(self.widget_col_names))
]
self.tableWidget1.setHorizontalHeaderLabels(
self.widget_col_names_units)
self.phase_filter.addItems(['', 'G', 'L', 'S', 'C'])
self.tableWidget1.setEnabled(False)
self.tableWidget1.setSelectionBehavior(QTableWidget.SelectRows)
self.tableWidget1.installEventFilter(self)
self.delete_selected_button.setText('delete selected')
self.copy_selected_button.setText('copy selected')
self.phases_vol_button.setText('ph, v')
self.temp_text.setValidator(QDoubleValidator(0, 6000, 16))
self.temp_text.setPlaceholderText('1000 K')
# Add box layout, add table to box layout and add box layout to widget
self.layout = QGridLayout()
self.layout.addWidget(self.tableView1, 1, 1, 1, 4)
self.layout.addWidget(self.cas_filter, 3, 1, 1, 1)
self.layout.addWidget(self.name_filter, 3, 2, 1, 1)
self.layout.addWidget(self.formula_filter, 3, 3, 1, 1)
self.layout.addWidget(self.phase_filter, 3, 4, 1, 1)
self.layout.addWidget(QLabel('find by: cas'), 2, 1, 1, 1)
self.layout.addWidget(QLabel('name'), 2, 2, 1, 1)
self.layout.addWidget(QLabel('formula'), 2, 3, 1, 1)
self.layout.addWidget(QLabel('phase'), 2, 4, 1, 1)
self.layout.addWidget(QLabel('selection'), 4, 1, 1, 4)
self.layout.addWidget(self.tableWidget1, 5, 1, 1, 4)
self.layout.addWidget(self.delete_selected_button, 6, 4, 1, 1)
self.layout.addWidget(self.copy_selected_button, 6, 1, 1, 1)
self.layout.addWidget(self.phases_vol_button, 6, 2, 1, 1)
self.layout.addWidget(self.temp_text, 6, 3, 1, 1)
self.setLayout(self.layout)
for item in [self.cas_filter, self.name_filter, self.formula_filter]:
item.textChanged.connect(self.apply_filters)
self.phase_filter.currentTextChanged.connect(self.apply_filters)
self.tableView1.selectionModel().selectionChanged.connect(
partial(self.add_selection_to_widget))
self.tableWidget1.cellChanged.connect(partial(self.update_props))
self.delete_selected_button.clicked.connect(
partial(self.delete_selected))
self.copy_selected_button.clicked.connect(partial(self.copy_selection))
self.phases_vol_button.clicked.connect(partial(self.phases_vol))
self.temp_text.editingFinished.connect(partial(self.update_temp))
#self.tableView1.horizontalHeader().setClickable(False)
self.props_i = self.tableView1.model().df.iloc[[]]
self.props_i['z_i'] = zeros(0)
self.props_i['h_ig'] = zeros(0)
self.props_i['s_ig'] = zeros(0)
self.props_i['g_ig'] = zeros(0)
self.props_i['cp_ig'] = zeros(0)
# Show widget
self.show()
def apply_filters(self):
cas_filter = self.cas_filter.text().upper().strip().replace(' ', '')
name_filter = self.name_filter.text().upper().strip()
formula_filter = self.formula_filter.text().upper().strip()
phase_filter = self.phase_filter.currentText()
self.model.apply_filter(cas_filter, name_filter, formula_filter,
phase_filter)
def add_selection_to_widget(self, selected, deselected):
# indexes = self.tableView1.selectedIndexes()
indexes = selected.indexes()
index = indexes[0]
column_of_cas = self.tableView1.model().column_names.index('cas_no')
column_of_phase = self.tableView1.model().column_names.index('phase')
phase = self.tableView1.model().index(index.row(),
column_of_phase).data()
cas = self.tableView1.model().index(index.row(), column_of_cas).data()
already_in_table = False
for item in self.tableWidget1.findItems(cas, Qt.MatchExactly):
if phase == self.tableWidget1.item(
item.row(), column_of_phase + 1 + 1 + 1 + 1 + 1).text():
already_in_table = True
if not already_in_table:
row_index = int(self.tableView1.model().headerData(
index.row(), Qt.Vertical))
column_names = self.tableView1.model().column_names
header_to_add = QTableWidgetItem(str(row_index))
# save df with new props
z_i_orig = self.props_i['z_i']
h_ig_orig = self.props_i['h_ig']
s_ig_orig = self.props_i['s_ig']
g_ig_orig = self.props_i['g_ig']
cp_ig_orig = self.props_i['cp_ig']
index_orig = self.props_i.index
self.props_i = self.tableView1.model().df.loc[[
int(self.tableWidget1.verticalHeaderItem(i).text())
for i in range(self.tableWidget1.rowCount())
] + [row_index], :]
self.props_i['z_i'] = zeros(len(self.props_i))
self.props_i['h_ig'] = zeros(len(self.props_i))
self.props_i['s_ig'] = zeros(len(self.props_i))
self.props_i['g_ig'] = zeros(len(self.props_i))
self.props_i['cp_ig'] = zeros(len(self.props_i))
self.props_i.loc[index_orig, 'z_i'] = z_i_orig
self.props_i.loc[index_orig, 'h_ig'] = h_ig_orig
self.props_i.loc[index_orig, 's_ig'] = s_ig_orig
self.props_i.loc[index_orig, 'g_ig'] = g_ig_orig
self.props_i.loc[index_orig, 'cp_ig'] = cp_ig_orig
self.props_i.loc[row_index, 'z_i'] = float(0)
# add item to widget
self.tableWidget1.setRowCount(self.tableWidget1.rowCount() + 1)
self.tableWidget1.setVerticalHeaderItem(
self.tableWidget1.rowCount() - 1, header_to_add)
for i in range(len(column_names)):
# columns in TableWidget shifted by 1+1+1+1+1 vs. Tableview due to first columns z_i, h_ig, s_ig, g_ig, cp_ig
data = self.tableView1.model().index(index.row(), i).data()
if isinstance(data, str) or data is None:
item_to_add = QTableWidgetItem(data)
else:
item_to_add = QTableWidgetItem(locale.str(data))
item_to_add.setFlags(Qt.ItemIsSelectable | Qt.ItemIsEnabled
| Qt.ItemIsEditable)
self.tableWidget1.setItem(self.tableWidget1.rowCount() - 1,
i + 1 + 1 + 1 + 1 + 1, item_to_add)
# additional column with z_i
item_to_add = QTableWidgetItem(locale.str(0))
item_to_add.setFlags(Qt.ItemIsSelectable | Qt.ItemIsEnabled
| Qt.ItemIsEditable)
self.tableWidget1.setItem(self.tableWidget1.rowCount() - 1, 0,
item_to_add)
if len(indexes) > 0 or self.tableWidget1.rowCount() > 0:
self.tableWidget1.setEnabled(True)
def update_props(self, row, col):
if col == 0:
# change z_i
df_index = int(self.tableWidget1.verticalHeaderItem(row).text())
new_value = float(
self.tableWidget1.item(row, col).text().replace(',', '.'))
self.props_i.loc[df_index, 'z_i'] = new_value
else:
pass
def update_temp(self):
if self.temp_text.hasAcceptableInput():
self.temp_text.setPlaceholderText(self.temp_text.text() + ' K')
t = float(self.temp_text.text().replace(',', '.')) # K
self.temp_text.clear()
else:
t = 1000 # K
self.temp_text.clear()
mm_i = (self.props_i['poling_molwt'] / 1000).tolist() # kg/mol
tc_i = self.props_i['poling_tc'].tolist() # K
pc_i = (self.props_i['poling_pc'] * 1e5).tolist() # Pa
omega_i = self.props_i['poling_omega'].tolist()
vc_i = (self.props_i['poling_vc'] * 10**-6).tolist() # m^3/mol
delhf0_poling = (self.props_i['poling_delhf0'] *
1000).tolist() # J/mol
delgf0_poling = (self.props_i['poling_delgf0'] *
1000).tolist() # J/mol
delsf0_poling = [(delhf0_poling[i] - delgf0_poling[i]) / 298.15
for i in range(len(self.props_i))] # J/mol/K
a_low = [
self.props_i['a' + str(i) + '_low'].tolist()
for i in range(1, 7 + 1)
]
a_high = [
self.props_i['a' + str(i) + '_high'].tolist()
for i in range(1, 7 + 1)
]
cp_r_low = [
sum([a_low[j][i] * t**j for j in range(4 + 1)])
for i in range(len(self.props_i))
] # cp/R
cp_r_high = [
sum([a_high[j][i] * t**j for j in range(4 + 1)])
for i in range(len(self.props_i))
] # cp/R
if t > 1000: # poly a_low is for 200 - 1000 K; a_high is for 1000 - 6000 K
a = a_high
cp_ig = [8.3145 * cp_r_high[i]
for i in range(len(self.props_i))] # J/mol/K
else:
a = a_low
cp_ig = [8.3145 * cp_r_low[i]
for i in range(len(self.props_i))] # J/mol/K
s_cp_r_dt = [
sum([1 / (j + 1) * a[j][i] * t**(j + 1)
for j in range(4 + 1)]) - sum([
1 / (j + 1) * a_low[j][i] * 298.15**(j + 1)
for j in range(4 + 1)
]) for i in range(len(self.props_i))
] # int(Cp/R*dT,298,15K,T)
# int(Cp/R/T*dT,298.15K,T)
s_cp_r_t_dt = [
a[0][i] * log(t) + a[6][i] +
sum([1 / (j) * a[j][i] * t**(j) for j in range(1, 3 + 1)])
for i in range(len(self.props_i))
] # int(Cp/(RT)*dT,0,T)
h_ig = [
delhf0_poling[i] + 8.3145 * s_cp_r_dt[i]
for i in range(len(self.props_i))
]
s_ig = [8.3145 * s_cp_r_t_dt[i] for i in range(len(self.props_i))]
g_ig = [h_ig[i] - t * s_ig[i] for i in range(len(self.props_i))]
for i in range(len(self.props_i)):
for j, col in enumerate([h_ig, s_ig, g_ig, cp_ig]):
#print(col)
item_to_add = QTableWidgetItem(locale.str(col[i]))
item_to_add.setFlags(Qt.ItemIsSelectable | Qt.ItemIsEnabled
| Qt.ItemIsEditable)
self.tableWidget1.setItem(i, j + 1, item_to_add)
def copy_selection(self):
selection = self.tableWidget1.selectedIndexes()
if selection:
rows = sorted(index.row() for index in selection)
columns = range(len(self.widget_col_names))
rowcount = rows[-1] - rows[0] + 1
colcount = columns[-1] - columns[0] + 1 + 1
table = [[''] * colcount for _ in range(rowcount + 1)]
table[0] = []
for i in range(len(self.widget_col_names)):
text_to_add = self.widget_col_names[
i] + '/(' + self.widget_col_units[i] + ')'
table[0] += [text_to_add]
for index in selection:
row = index.row() - rows[0]
column = index.column() - columns[0]
table[row + 1][column] = index.data().replace(
chr(34), ''
) # ensure string can be read as csv by removing quotation mark (ascii character 34)
table = table + [['T=' + self.temp_text.placeholderText()] +
['' for _ in range(colcount - 1)]]
stream = io.StringIO()
csv.writer(stream, delimiter=';',
quoting=csv.QUOTE_NONE).writerows(table)
QApplication.clipboard().setText(stream.getvalue())
def eventFilter(self, source, event):
if self.ignore_events:
pass
elif (event.type() == QEvent.KeyPress
and event.matches(QKeySequence.Copy)):
self.copy_selection()
return True
elif (event.type() == QEvent.KeyPress
and event.matches(QKeySequence.Delete)):
if len(self.tableWidget1.selectedIndexes()) > 1:
self.delete_selected()
return True
return super(App, self).eventFilter(source, event)
def delete_selected(self):
if len(self.tableWidget1.selectedIndexes()) > 0:
while len(self.tableWidget1.selectedIndexes()) > 0:
current_row = self.tableWidget1.selectedIndexes()[0].row()
row_index = int(
self.tableWidget1.verticalHeaderItem(current_row).text())
self.tableWidget1.removeRow(current_row)
self.props_i = self.props_i.drop([row_index])
self.tableWidget1.selectRow(current_row)
if self.tableWidget1.rowCount() == 0:
self.tableWidget1.setEnabled(False)
def phases_vol(self):
self.plot_window.show()
t = linspace(60, 220, 10)
p = 1.01325 # bar
phase_fraction = empty_like(t)
v_l = empty_like(t)
v_v = empty_like(t)
z_i = self.props_i['z_i']
# normalize z_i
sum_z_i = sum(z_i)
if sum_z_i <= 0:
z_i = 1 / len(z_i) * ones(len(z_i))
z_i = z_i.tolist()
elif sum_z_i != 1.0:
z_i = z_i / sum_z_i
z_i = z_i.to_list()
else:
z_i = z_i.to_list()
mm_i = (self.props_i['poling_molwt'] / 1000).tolist() # kg/mol
tc_i = self.props_i['poling_tc'].tolist() # K
pc_i = (self.props_i['poling_pc']).tolist() # bar
omega_i = self.props_i['poling_omega'].tolist()
vc_i = (self.props_i['poling_vc'] * 10**-6).tolist() # m^3/mol
state = State(t[0], p, z_i, mm_i, tc_i, pc_i, omega_i, 'pr')
for i in range(len(t)):
state.set_t(t[i])
phase_fraction[i] = state.v_f
v_l[i] = state.v_l
v_v[i] = state.v_v
self.plot_window.ax[0].plot(t, phase_fraction)
self.plot_window.ax[0].set_xlabel('T / K')
self.plot_window.ax[0].set_xlabel('V / F')
self.plot_window.ax[1].semilogy(t, v_l, label='v_l')
self.plot_window.ax[1].semilogy(t, v_v, label='v_v')
self.plot_window.ax[1].set_xlabel('T / K')
self.plot_window.ax[1].set_xlabel(r'$\frac{V}{m^3 / mol}$')
self.plot_window.ax[1].legend()
self.plot_window.fig.tight_layout()
