updated main, fixed io

Author: aajayi-21

diffpy/snmf/io.py

@@ -44,14 +44,16 @@ def initialize_variables(data_input, component_amount, data_type, sparsity=1, sm
 
     component_matrix_guess = np.random.rand(signal_length, component_amount)
     weight_matrix_guess = np.random.rand(component_amount, moment_amount)
-    stretching_matrix_guess = np.ones(component_amount, moment_amount) + np.random.randn(component_amount,
+    stretching_matrix_guess = np.ones((component_amount, moment_amount)) + np.random.randn(component_amount,
                                                                                          moment_amount) * 1e-3
 
     diagonals = [np.ones(moment_amount - 2), -2 * np.ones(moment_amount - 2), np.ones(moment_amount - 2)]
     smoothness_term = .25 * scipy.sparse.diags(diagonals, [0, 1, 2], shape=(moment_amount - 2, moment_amount))
 
     hessian_helper_matrix = scipy.sparse.block_diag([smoothness_term.T @ smoothness_term] * component_amount)
     sequence = np.arange(moment_amount * component_amount).reshape(component_amount, moment_amount).T.flatten()
+
+    hessian_helper_matrix = hessian_helper_matrix.tocsr()
     hessian_helper_matrix = hessian_helper_matrix[sequence, :][:, sequence]
 
     return {
@@ -102,7 +104,7 @@ def load_input_signals(file_path=None):
     for item in directory_path.iterdir():
         if item.is_file():
             data = loadData(item.resolve())
-            if current_grid and current_grid != data[:, 0]:
+            if len(current_grid) != 0 and (current_grid != data[:, 0]).any():
                 print(f"{item.name} was ignored as it is not on a compatible grid.")
                 continue
             else:

diffpy/snmf/stretchednmfapp.py

@@ -1,5 +1,26 @@
+import numpy as np
+
+from diffpy.snmf.io import load_input_signals, initialize_variables
+
+
 def main():
-    print("Hello World!")
+    directory_path = input("Specify Path (Optional. Press enter to skip):")
+    if not directory_path:
+        directory_path = None
+
+    data_type = input("Specify the data type ('xrd' or 'pdf'): ")
+    if data_type != 'xrd' and data_type != 'pdf':
+        raise ValueError("The data type must be 'xrd' or 'pdf'")
+
+    component_amount = input("\nEnter the amount of components to obtain:")
+    try:
+        component_amount = int(component_amount)
+    except TypeError:
+        raise TypeError("Please enter an integer greater than 0")
+
+    grid, data_input = load_input_signals(directory_path)
+    variables = initialize_variables(data_input, component_amount, data_type)
+    lifted_data = data_input - np.ndarray.min(data_input[:])
 
 
 if __name__ == "__main__":