make scaling adjustable in GUI

predict-gui.py

@@ -30,7 +30,7 @@ parser.add_argument(
 )
 args = parser.parse_args()
 
-def process_file(input_file, config_file, weights_file, input_spectrometer_frequency=None,reference_spectrum=None):
+def process_file(input_file, config_file, weights_file, input_spectrometer_frequency=None,reference_spectrum=None, scale=None):
     if input_spectrometer_frequency == 0:
         input_spectrometer_frequency = None
     # Load configuration and initialize predictor
@@ -53,7 +53,9 @@ def process_file(input_file, config_file, weights_file, input_spectrometer_frequ
 
     # Scale and process spectrum
     spectrum_tensor = torch.tensor(spectrum).float()
-    scaling_factor = Defaults.SCALE / spectrum_tensor.max()
+    if scale is None:
+        scale = Defaults.SCALE
+    scaling_factor = scale / spectrum_tensor.max()
     spectrum_tensor *= scaling_factor
     prediction = predictor(spectrum_tensor).numpy()
     prediction /= scaling_factor
@@ -129,7 +131,7 @@ def process_file(input_file, config_file, weights_file, input_spectrometer_frequ
 # Gradio app
 with gr.Blocks() as app:
     gr.Markdown("# ShimNet Spectra Correction")
-    gr.Markdown("[ShimNet: A neural network for post-acquisition improvement of NMR spectra distorted by magnetic-field inhomogeneity](https://pubs.acs.org/doi/full/10.1021/acs.jpcb.5c02632)")
+    gr.Markdown("[ShimNet: A neural network for post-acquisition improvement of NMR spectra distorted by magnetic-field inhomogeneity](https://chemrxiv.org/engage/chemrxiv/article-details/67ef86686dde43c90860d315)")
     gr.Markdown("Upload your input file, configuration, and weights to process the NMR spectrum.")
 
     with gr.Row():
@@ -148,6 +150,11 @@ with gr.Blocks() as app:
             gr.Markdown("Upload reference spectrum files (optional). Reference spectrum will be plotted for comparison.")
             reference_spectrum_file = gr.File(label="Reference Spectra File (.txt | .csv)", height=120)
     
+    scale_input = gr.Number(
+        label="Scale (Intensity Normalization)",
+        value=Defaults.SCALE,
+        info="Adjust the scaling factor for intensity normalization. Default is 16.",
+    )
     process_button = gr.Button("Process File")
     plot_output = gr.Plot(label="Spectrum Visualization")
     download_button = gr.File(label="Download Processed File", interactive=False, height=120)
@@ -166,7 +173,7 @@ with gr.Blocks() as app:
     )
 
     # Process button click logic
-    def process_file_with_model(input_file, model_selection, config_file, weights_file, input_spectrometer_frequency, reference_spectrum_file):
+    def process_file_with_model(input_file, model_selection, config_file, weights_file, input_spectrometer_frequency, reference_spectrum_file, scale):
         if model_selection == "600 MHz":
             config_file = "configs/shimnet_600.yaml"
             weights_file = "weights/shimnet_600MHz.pt"
@@ -177,12 +184,30 @@ with gr.Blocks() as app:
             config_file = config_file.name
             weights_file = weights_file.name
 
-        return process_file(input_file.name, config_file, weights_file, input_spectrometer_frequency, reference_spectrum_file.name if reference_spectrum_file else None)
+        return process_file(
+            input_file.name,
+            config_file,
+            weights_file,
+            input_spectrometer_frequency,
+            reference_spectrum_file.name if reference_spectrum_file else None,
+            scale
+        )
 
     process_button.click(
         process_file_with_model,
-        inputs=[input_file, model_selection, config_file, weights_file, input_spectrometer_frequency, reference_spectrum_file],
+        inputs=[input_file, model_selection, config_file, weights_file, input_spectrometer_frequency, reference_spectrum_file, scale_input],
         outputs=[plot_output, download_button]
     )
 
 app.launch(share=args.share, server_name=args.server_name)
+
+# '#636efa',
+#  '#EF553B',
+#  '#00cc96',
+#  '#ab63fa',
+#  '#FFA15A',
+#  '#19d3f3',
+#  '#FF6692',
+#  '#B6E880',
+#  '#FF97FF',
+#  '#FECB52'