class Dialog(QtGui.QMainWindow):
def __init__(self):
QtGui.QMainWindow.__init__(self)
# Set up the user interface from Designer.
self.ui = Ui_MainWindow()
self.ui.setupUi(self)
self.ui.loadstructure_button.clicked.connect(self.load_structure)
self.ui.loaddynamic_button.clicked.connect(self.load_dynamic)
self.ui.energy_button.clicked.connect(self.show_boltzmann)
self.ui.list_structures.currentItemChanged.connect(
self.structure_change)
self.ui.list_dynamic.currentItemChanged.connect(self.dynamic_change)
#Calculation related variables
self.calculation = None
def load_structure(self):
file_name = QtGui.QFileDialog.getOpenFileName(self,
'Select VASP structure',
os.path.expanduser("~"))
if file_name:
item = QtGui.QListWidgetItem(self.ui.list_structures)
item.setText(file_name)
structure = reading.read_from_file_structure_outcar(file_name)
item.setData(QtCore.Qt.UserRole, structure)
def load_dynamic(self):
file_name = QtGui.QFileDialog.getOpenFileName(
self, 'Select VASP MD calculation', os.path.expanduser("~"))
if file_name:
item = QtGui.QListWidgetItem(self.ui.list_dynamic)
item.setText(file_name)
structure_item = self.ui.list_structures.currentItem()
structure = structure_item.data(QtCore.Qt.UserRole).toPyObject()
print(structure.get_cell())
dynamic = reading.read_from_file_trajectory(file_name, structure)
item.setData(QtCore.Qt.UserRole, dynamic)
def structure_change(self):
self.ui.loaddynamic_button.setEnabled(True)
def dynamic_change(self):
dynamic_item = self.ui.list_dynamic.currentItem()
dynamic = dynamic_item.data(QtCore.Qt.UserRole).toPyObject()
self.calculation = controller.Calculation(dynamic)
self.ui.energy_button.setEnabled(True)
def show_boltzmann(self):
self.calculation.show_bolzmann_distribution()
class Dialog(QtGui.QMainWindow):
def __init__(self):
QtGui.QMainWindow.__init__(self)
# Set up the user interface from Designer.
self.ui = Ui_MainWindow()
self.ui.setupUi(self)
self.ui.loadstructure_button.clicked.connect(self.load_structure)
self.ui.loaddynamic_button.clicked.connect(self.load_dynamic)
self.ui.energy_button.clicked.connect(self.show_boltzmann)
self.ui.list_structures.currentItemChanged.connect(self.structure_change)
self.ui.list_dynamic.currentItemChanged.connect(self.dynamic_change)
#Calculation related variables
self.calculation = None
def load_structure(self):
file_name = QtGui.QFileDialog.getOpenFileName(self, 'Select VASP structure',os.path.expanduser("~"))
if file_name:
item = QtGui.QListWidgetItem(self.ui.list_structures)
item.setText(file_name)
structure = reading.read_from_file_structure_outcar(file_name)
item.setData(QtCore.Qt.UserRole,structure)
def load_dynamic(self):
file_name = QtGui.QFileDialog.getOpenFileName(self, 'Select VASP MD calculation',os.path.expanduser("~"))
if file_name:
item = QtGui.QListWidgetItem(self.ui.list_dynamic)
item.setText(file_name)
structure_item = self.ui.list_structures.currentItem()
structure = structure_item.data(QtCore.Qt.UserRole).toPyObject()
print(structure.get_cell())
dynamic = reading.read_from_file_trajectory(file_name,structure)
item.setData(QtCore.Qt.UserRole,dynamic)
def structure_change(self):
self.ui.loaddynamic_button.setEnabled(True)
def dynamic_change(self):
dynamic_item = self.ui.list_dynamic.currentItem()
dynamic = dynamic_item.data(QtCore.Qt.UserRole).toPyObject()
self.calculation = controller.Calculation(dynamic)
self.ui.energy_button.setEnabled(True)
def show_boltzmann(self):
self.calculation.show_bolzmann_distribution()
def __init__(self):
QtGui.QMainWindow.__init__(self)
# Set up the user interface from Designer.
self.ui = Ui_MainWindow()
self.ui.setupUi(self)
self.ui.loadstructure_button.clicked.connect(self.load_structure)
self.ui.loaddynamic_button.clicked.connect(self.load_dynamic)
self.ui.energy_button.clicked.connect(self.show_boltzmann)
self.ui.list_structures.currentItemChanged.connect(self.structure_change)
self.ui.list_dynamic.currentItemChanged.connect(self.dynamic_change)
#Calculation related variables
self.calculation = None
def __init__(self):
QtGui.QMainWindow.__init__(self)
# Set up the user interface from Designer.
self.ui = Ui_MainWindow()
self.ui.setupUi(self)
self.ui.loadstructure_button.clicked.connect(self.load_structure)
self.ui.loaddynamic_button.clicked.connect(self.load_dynamic)
self.ui.energy_button.clicked.connect(self.show_boltzmann)
self.ui.list_structures.currentItemChanged.connect(self.structure_change)
self.ui.list_dynamic.currentItemChanged.connect(self.dynamic_change)
#Calculation related variables
self.calculation = None
item.setText(file_name)
structure_item = self.ui.list_structures.currentItem()
structure = structure_item.data(QtCore.Qt.UserRole).toPyObject()
print(structure.get_cell())
dynamic = reading.read_from_file_trajectory(file_name, structure)
item.setData(QtCore.Qt.UserRole, dynamic)
def structure_change(self):
self.ui.loaddynamic_button.setEnabled(True)
def dynamic_change(self):
dynamic_item = self.ui.list_dynamic.currentItem()
dynamic = dynamic_item.data(QtCore.Qt.UserRole).toPyObject()
self.calculation = controller.Calculation(dynamic)
self.ui.energy_button.setEnabled(True)
def show_boltzmann(self):
self.calculation.show_bolzmann_distribution()
if __name__ == '__main__':
app = QtGui.QApplication(sys.argv)
window = Dialog()
ui = Ui_MainWindow()
#Initial position and size
window.setGeometry(400, 300, 800, 500)
window.show()
sys.exit(app.exec_())
