diff --git a/src/main.py b/src/main.py index 1aab0a5..b99cd88 100644 --- a/src/main.py +++ b/src/main.py @@ -179,19 +179,20 @@ def deduplicate_instruments_from_layers(layers): # "rheed_system": rheeds, # } -def analyse_rheed_data(data, n_layers: int): +def analyse_rheed_data(data): ''' Takes the content of a tsv file and returns a dictionary with timestamps and intensities. - The file should contain a 2D array composed of 3N+1 columns - where N is the total number of layers in a given sample - and an unspecified number of rows. + The file should contain a 2D array composed of 4 columns - where the first column is a timestamp and the other three are RHEED intensities - and an unspecified number of rows. ----- - Time Layer1_Int1 Layer1_Int2 Layer1_Int3 (repeat...) + Time Layer1_Int1 Layer1_Int2 Layer1_Int3 ----- Distinct ValueErrors are raised if: - The array is not 2-dimensional; - - The number of (intensity) columns is not a multiple of 3; - - The total number of columns does not equate exactly 3N+1. + - The total number of columns does not equate exactly 1+3 (= 4). + + Time is expressed in seconds, intensities are normalized (adimensional). # TO-DO: complete this description... Written with help from DeepSeek. @@ -200,29 +201,17 @@ def analyse_rheed_data(data, n_layers: int): if data.ndim != 2: raise ValueError(f"Unexpected trace format: expected 2D array, got ndim = {data.ndim}.") n_cols = data.shape[1] # 0 = rows, 1 = columns - if (n_cols - 1) % 3 != 0: - raise ValueError(f"Unexpected number of columns: expected 3N+1 columns, got {n_cols}.") - if (n_cols - 1) // 3 != n_layers: - exp = n_layers * 3 + 1 - raise ValueError(f"Unexpected volume of data: found {n_layers} layers, expected {exp} (3N+1) columns, got {n_cols}.") + if n_cols > 4: + print(f"Warning! The input file (for Realtime Window Analysis) has {n_cols-4} more than needed.\nOnly 4 columns will be considered - with the first representing time and the others representing RHEED intensities.") + if n_cols < 4: + raise ValueError(f"Insufficient number of columns: expected 4, got n_cols = {n_cols}.") n_time_points = data.shape[0] # Get time (all rows of col 0) as Float64: time = data[:, 0].astype(np.float64, copy=False) # copy=False suggested by LLM for mem. eff. - # Empty 3D array for intensities: - intensities = np.zeros( - (n_layers, n_time_points, 3) - ) - - # Loop through layers: - for layer_index in range(n_layers): - layer_name = f"layer_{layer_index + 1}" - # Columns for this layer are from 3i+1 to 3i+3 incl. (= 3i+4 excl.) - start_col = 1 + layer_index * 3 - end_col = start_col + 3 # remember this gets excluded! - # Get layer-specific intensities (all rows of columns start_col:end_col) as Float32: - intensities[layer_index, :, :] = data[:, start_col:end_col].astype(np.float32, copy=False) + # Get intensities (all rows of cols 1,2,3) as Float32: + intensities = data[:, 1:4].astype(np.float32, copy=False) return { "time": time, @@ -566,5 +555,8 @@ if __name__=="__main__": # and merge all data in a single file to analyse it with open(f"tests/Realtime_Window_Analysis.txt", "r") as o: osc = np.loadtxt(o, delimiter="\t") - rheed_osc = analyse_rheed_data(data=osc, n_layers=n_layers) or None # analyze rheed data first, build the file later + try: + rheed_osc = analyse_rheed_data(data=osc) or None # analyze rheed data first, build the file later + except ValueError as ve: + raise ValueError(f"Error with function analyse_rheed_data. {ve}\nPlease make sure the Realtime Window Analysis file is exactly 4 columns wide - where the first column represents time and the others are RHEED intensities.") build_nexus_file(result, output_path=f"output/sample-{sample_name}-nexus.h5", rheed_osc=rheed_osc)