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Merge pull request #46 from lucaskorol21/version-joss-rev
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Version joss rev
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@jpcurbelo
jpcurbelo authored Nov 19, 2024
2 parents 3f61cc8 + ce565c8 commit 3c92cbf
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Showing 3 changed files with 174 additions and 87 deletions.
1 change: 1 addition & 0 deletions .gitignore
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Original file line number Diff line number Diff line change
Expand Up @@ -16,4 +16,5 @@ GO_RXR.egg-info/*
UNKNOWN.egg-info/*

## Files - temporary files
*.h5

257 changes: 173 additions & 84 deletions GUI_GO.py
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Original file line number Diff line number Diff line change
Expand Up @@ -6513,6 +6513,10 @@ def optimizationFinished(self):
self.runButton.setStyleSheet('background: green')
self.runButton.blockSignals(False)

# Enable Save Summary Button
self.saveSummary.setEnabled(True)



def _run_global_optimization(self):
"""
Expand Down Expand Up @@ -8375,11 +8379,11 @@ def __init__(self):
self.loadSample.triggered.connect(self._loadSample)
fileMenu.addAction(self.loadSample)

# load a file
self.loadOrbitals = QAction("&Load Orbitals", self)
self.loadOrbitals.triggered.connect(self._loadOrbitals)
fileMenu.addAction(self.loadOrbitals)
fileMenu.addSeparator()
# # load a file
# self.loadOrbitals = QAction("&Load Orbitals", self)
# self.loadOrbitals.triggered.connect(self._loadOrbitals)
# fileMenu.addAction(self.loadOrbitals)
# fileMenu.addSeparator()

# save current working file
self.saveFile = QAction("&Save Workspace", self)
Expand All @@ -8393,12 +8397,13 @@ def __init__(self):

# save only the sample information
self.saveSampleFile = QAction("&Save Sample", self)
self.saveSampleFile.setEnabled(False) # Disable the "Save Sample" option initially
self.saveSampleFile.triggered.connect(self._saveSample)
fileMenu.addAction(self.saveSampleFile)

self.saveOrbitals = QAction("&Save Orbitals", self)
self.saveOrbitals.triggered.connect(self._saveOrbitals)
fileMenu.addAction(self.saveOrbitals)
# self.saveOrbitals = QAction("&Save Orbitals", self)
# self.saveOrbitals.triggered.connect(self._saveOrbitals)
# fileMenu.addAction(self.saveOrbitals)

# save the simulation
self.saveSimulationFile = QAction("&Save Simulation", self)
Expand All @@ -8418,11 +8423,12 @@ def __init__(self):
fileMenu.addAction(self.loadReMagX)

# save summary of work as a textfile

self.saveSummary = QAction("&Save Summary", self)
self.saveSummary.setEnabled(False) # Disable the "Save Summary" option initially
self.saveSummary.triggered.connect(self._summary)
fileMenu.addAction(self.saveSummary)
fileMenu.addSeparator()

# exit the application
self.exitFile = QAction("&Exit", self)
self.exitFile.triggered.connect(self._exitApplication)
Expand Down Expand Up @@ -8464,56 +8470,58 @@ def __init__(self):
helpMenu.addAction(self.license)


def _loadOrbitals(self):
"""
Purpose: Load orbital file
"""
fname, _ = QFileDialog.getOpenFileName(self, 'Open File') # retrieve file name

#fname = self.fname # used to check file type
self._sampleWidget.sf_dict = copy.deepcopy(mm.retrieve_ff())

if fname.endswith('.pkl'):
import pickle

# Load the pickled dictionary from the file
with open(fname, 'rb') as file:
self._sampleWidget.orbitals = pickle.load(file)

else:
messageBox = QMessageBox()
messageBox.setWindowTitle("Invalid file name")
messageBox.setText("Selected file name or path is not valid. Please select a valid file name.")
messageBox.exec()


self.activate_tab_1()

def _saveOrbitals(self):
"""
Purpose: Save orbtial file
:return:
"""
filename, _ = QFileDialog.getSaveFileName() # retrieves file name from user
fname = filename.split('/')[-1]

# checks to make sure filename is in the correct format
cont = True
if filename == '' or fname == '':
cont = False
elif fname.endswith('.pkl'):
filename = filename # change the file name that we will be using
elif '.' not in fname:
filename = filename + '.pkl'
else:
cont = False

import pickle
if cont:
with open(filename, 'wb') as file:
pickle.dump(self._sampleWidget.orbitals, file)

self.activate_tab_1()
##### This should be implemented/updated on Jordan's update - summer 2024
# def _loadOrbitals(self):
# """
# Purpose: Load orbital file
# """
# fname, _ = QFileDialog.getOpenFileName(self, 'Open File') # retrieve file name

# #fname = self.fname # used to check file type
# self._sampleWidget.sf_dict = copy.deepcopy(mm.retrieve_ff())

# if fname.endswith('.pkl'):
# import pickle

# # Load the pickled dictionary from the file
# with open(fname, 'rb') as file:
# self._sampleWidget.orbitals = pickle.load(file)

# else:
# messageBox = QMessageBox()
# messageBox.setWindowTitle("Invalid file name")
# messageBox.setText("Selected file name or path is not valid. Please select a valid file name.")
# messageBox.exec()


# self.activate_tab_1()

##### This should be implemented/updated on Jordan's update - summer 2024
# def _saveOrbitals(self):
# """
# Purpose: Save orbtial file
# :return:
# """
# filename, _ = QFileDialog.getSaveFileName() # retrieves file name from user
# fname = filename.split('/')[-1]

# # checks to make sure filename is in the correct format
# cont = True
# if filename == '' or fname == '':
# cont = False
# elif fname.endswith('.pkl'):
# filename = filename # change the file name that we will be using
# elif '.' not in fname:
# filename = filename + '.pkl'
# else:
# cont = False

# import pickle
# if cont:
# with open(filename, 'wb') as file:
# pickle.dump(self._sampleWidget.orbitals, file)

# self.activate_tab_1()


def _newFile(self):
Expand Down Expand Up @@ -8794,11 +8802,62 @@ def _loadFile(self):
messageBox.setText("File type not supported by the application. Workspace file must be an HDF5 file type. The HDF5 architecture can be found in the user manual. ")
messageBox.exec()

# Enable the Save Simulation option after loading the workspace
# Enable the Save Simulation/Sample options after loading the workspace
self.saveSimulationFile.setEnabled(True)
self.saveSampleFile.setEnabled(True)

# Disable Save Summary Button
self.saveSummary.setEnabled(False)

self.activate_tab_1()

def notify_field_saved(self, field='workspace', success=True):
"""
Notify the user about the status of saving a given field with a temporary message.
:param field: The name of the entity (e.g., 'sample', 'workspace').
:param success: Whether the operation succeeded (True) or failed (False).
"""
# Set message and style based on success or failure
if success:
message_text = f"The {field.lower()} has been successfully saved!"
message_style = """
QLabel {
background-color: lightgreen; color: black; padding: 10px; border-radius: 5px;
}
"""
else:
message_text = f"Failed to save the {field.lower()}! Please check your inputs or run the simulation first."
message_style = """
QLabel {
background-color: orange; color: black; padding: 10px; border-radius: 5px;
}
"""

# Create and style the QLabel for the message
message_label = QLabel(message_text, self)
message_label.setStyleSheet(message_style)
message_label.setAlignment(Qt.AlignCenter)

# Set position dynamically based on the parent widget's size
if success:
width = 450 # Increased width to accommodate longer messages
else:
width = 600
height = 60
x = (self.width() - width) // 2
y = (self.height() - height) // 2
message_label.setGeometry(x, y, width, height)
message_label.show()

# Hide the message after 3 seconds
QTimer.singleShot(3000, message_label.deleteLater)

# Log the action in the terminal
if success:
print(f"The {field.lower()} has been successfully saved!")
else:
print(f"The {field.lower()} was not saved successfully! Please, check if you have to run any simulation before.")


def _loadSample(self):
"""
Expand Down Expand Up @@ -8918,7 +8977,7 @@ def _loadSample(self):

def _saveFile(self):
"""
Purpose: Save the current project space
Purpose: Save the current project space - called on Save Workspace
"""

filename = self.fname # retrieve the current file name
Expand All @@ -8942,56 +9001,79 @@ def _saveFile(self):
optParams = self._goWidget.goParameters # retrieve data fitting algorithm parameters

ds.saveFileHDF5(filename, self.sample, data_dict, fitParams, optParams, self.version) # save the information

self.notify_field_saved(field='workspace')

else:
messageBox = QMessageBox()
messageBox.setWindowTitle("Create New File")
messageBox.setText("User cannot save work to current file. Please save workspace with a new file name.")
messageBox.exec()
# messageBox = QMessageBox()
# messageBox.setWindowTitle("Create New File")
# messageBox.setText("User cannot save work to current file. Please save workspace with a new file name.")
# messageBox.exec()
self._saveAsFile()

# Disable Save Summary Button
self.saveSummary.setEnabled(False)

self.activate_tab_1()



def _saveAsFile(self):
"""
Purpose: Save project worspace to a specified name
Purpose: Save project workspace to a specified name - called on Save Workspace As
"""
# create a new file with the inputted
filename, _ = QFileDialog.getSaveFileName() # retrieves file name from user
# Create a new file with the inputted name
filename, _ = QFileDialog.getSaveFileName() # Retrieves file name from user
fname = filename.split('/')[-1]

# checks to make sure filename is in the correct format
# Check to make sure filename is in the correct format
cont = True
if filename == '' or fname == '':
cont = False
elif fname == 'demo.h5':
# Show a warning message if the file name is 'demo.h5'
QMessageBox.warning(self, "Invalid File Name", "Please choose a file name other than 'demo.h5'.")
cont = False
elif fname.endswith('.h5'):
self.fname = filename # change the file name that we will be using
self.fname = filename # Change the file name that we will be using
elif '.' not in fname:
self.fname = filename + '.h5'
else:
cont = False

if cont and fname != 'demo.h5': # create the new file
if cont: # Create the new file
data_dict = self.data_dict
sim_dict = self.sim_dict
# fitting parameter information
fitParams = [self._reflectivityWidget.sfBsFitParams, self._reflectivityWidget.currentVal,
self._sampleWidget.parameterFit, self._sampleWidget.currentVal,
self._reflectivityWidget.fit, self._reflectivityWidget.bounds,
self._reflectivityWidget.weights, self._goWidget.x, self._goWidget.fun]

optParams = self._goWidget.goParameters # data fitting algorithm information
# Fitting parameter information
fitParams = [
self._reflectivityWidget.sfBsFitParams,
self._reflectivityWidget.currentVal,
self._sampleWidget.parameterFit,
self._sampleWidget.currentVal,
self._reflectivityWidget.fit,
self._reflectivityWidget.bounds,
self._reflectivityWidget.weights,
self._goWidget.x,
self._goWidget.fun
]

optParams = self._goWidget.goParameters # Data fitting algorithm information

self.sample = self._sampleWidget._createSample()
self._sampleWidget.sample = self.sample
self._reflectivityWidget.sample = self.sample

ds.saveAsFileHDF5(self.fname, self.sample, data_dict, sim_dict, fitParams, optParams, self.version) # saving
# Save file in HDF5 format
ds.saveAsFileHDF5(self.fname, self.sample, data_dict, sim_dict, fitParams, optParams, self.version)

# Enable the Save Simulation option after saving the workspace
# Enable the Save Simulation/Sample option after saving the workspace
self.saveSimulationFile.setEnabled(True)
self.saveSampleFile.setEnabled(True)

self.activate_tab_1()

self.notify_field_saved(field='workspace')

def _saveSimulation(self):
"""
Purpose: Calculate and save the simulation to the current file
Expand All @@ -9018,6 +9100,10 @@ def _saveSimulation(self):
if type(sim_dict) is not list:
ds.saveSimulationHDF5(self.fname, sim_dict, self.version)

self.notify_field_saved(field='simulation')
else:
self.notify_field_saved(field='simulation', success=False)

def _saveSample(self):
"""
Purpose: Save the sample information from the current project space
Expand All @@ -9032,6 +9118,8 @@ def _saveSample(self):
ds.WriteSampleHDF5(self.fname, self.sample, self.version)
self.activate_tab_1()

self.notify_field_saved(field='sample')

def _importDataSet(self):
"""
Purpose: import data from h5 filetype
Expand Down Expand Up @@ -9223,6 +9311,11 @@ def _summary(self):
file.write("localSearch = %s \n\n" % globOpt['dual annealing'][6])
file.close()

self.notify_field_saved(field='summary')

else:
self.notify_field_saved(field='summary', success=False)

def _exitApplication(self):
# exit the program
sys.exit()
Expand Down Expand Up @@ -9263,9 +9356,6 @@ def _preferences(self):
self.reflectivity_engine = userinput[0]
self.temperature = userinput[1]




def _license(self):
"""
Purpose: demonstrate license if ever obtained
Expand Down Expand Up @@ -9293,7 +9383,6 @@ def _userguide(self):

QDesktopServices.openUrl(QUrl.fromLocalFile(file_path))


def activate_tab_1(self):
# sample workspace
self.sample = copy.deepcopy(self._sampleWidget._createSample()) # get previous sample information from table
Expand Down
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